Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
argument 1 = /people/bylaska/Work/SNWC/tifany-152501-perm/tifany-152501.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-152501-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-152501-perm
######################### START NWCHEM INPUT DECK - NWJOB 723423 ########################
#
# queue_nwchem_JobId: 62422626b5bd8152b2173c59
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-152501.nw
#nwchem_output tifany-152501.out00
#nwchem_done tifany-152501.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-152501-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 152501 ########################
#
# NWChemJobId: 6241ee14dd5dcf72479d310c
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon Mar 28 10:19:09 2022
# - adding tag osmiles:[Zn+]([S])[S]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 152501
# - mformula = S2Zn1
# - name = [Zn+]([S])[S]
# - smiles = [Zn+]([S])[S]
# - csmiles = [S][Zn+][S]
# - InChI = InChI=1S/2S.Zn/q;;+1
# - InChIKey = SGEJSQOLZLIXJN-UHFFFAOYSA-N
# - pubchem_cid = 150759173
# - pubchem_smiles = [SH-].[SH-].[Zn]
# - pubchem_iupac = sulfanide;zinc
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 2
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
# S. S
#
#
#
#
# __ __
# \__ __/
# \__ __/
# \__ __/
# \_ _/
#
#
#
# +
# Zn
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2"
#
#vtag= osmiles:[Zn+]([S])[S]:osmiles
echo
start dft-b3lyp-152501
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
Zn -0.0000 -0.5199 -0.0000
S -1.8187 0.5301 -0.0000
S 1.8187 0.5301 0.0000
end
basis "ao basis" cartesian print
S library "6-311++G(2d,2p)"
Zn library aug-cc-pVTZ
end
dft
direct
noio
grid nodisk
mult 2
xc b3lyp
smear 0.100000
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft energy ignore
unset dft:smear_sigma
unset dft:converged
set dft:cgmin .true.
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000 2.023000 2.023000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-b3lyp-152501.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
31
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-b3lyp-152501.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
32
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-b3lyp-152501.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
30
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-b3lyp-152501.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
31
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 152501 ########################
# queue_name: nwchem :queue_name
# label:tifany-152501.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-152501 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-152501:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 723423 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = node271.local
program = /scratch/nwchem
date = Wed Mar 30 05:05:34 2022
compiled = Mon_Jun_22_12:12:06_2020
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-1792-gb3f97f67f
ga revision = 5.7.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-152501-perm/tifany-152501.nw
prefix = dft-b3lyp-152501.
data base = /people/bylaska/Work/SNWC/tifany-152501-perm/dft-b3lyp-152501.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-152501-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-152501-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Zn 30.0000 0.00000000 -0.54193548 0.00000000
2 S 16.0000 -1.81870000 0.50806452 0.00000000
3 S 16.0000 1.81870000 0.50806452 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 279.1484094652
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 2.10004
2 Stretch 1 3 2.10004
3 Bend 2 1 3 120.00127
XYZ format geometry
-------------------
3
geometry
Zn 0.00000000 -0.54193548 0.00000000
S -1.81870000 0.50806452 0.00000000
S 1.81870000 0.50806452 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 S | 1 Zn | 3.96850 | 2.10004
3 S | 1 Zn | 3.96850 | 2.10004
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 S | 1 Zn | 3 S | 120.00
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (cartesian)
-----
S (Sulphur)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 9.34134000E+04 0.000743
1 S 1.39617000E+04 0.005793
1 S 3.16991000E+03 0.029954
1 S 9.02456000E+02 0.119028
1 S 2.97158000E+02 0.368432
1 S 1.08702000E+02 0.577299
2 S 1.08702000E+02 0.143186
2 S 4.31553000E+01 0.624465
2 S 1.81079000E+01 0.283366
3 S 5.56009000E+00 1.000000
4 S 2.13183000E+00 1.000000
5 S 4.20403000E-01 1.000000
6 S 1.36045000E-01 1.000000
7 P 4.95040000E+02 0.008309
7 P 1.17221000E+02 0.064024
7 P 3.77749000E+01 0.277614
7 P 1.40584000E+01 0.745076
8 P 5.56574000E+00 0.613712
8 P 2.26297000E+00 0.443818
9 S 4.05000000E-02 1.000000
10 P 4.05000000E-02 1.000000
11 P 8.07994000E-01 1.000000
12 P 2.77460000E-01 1.000000
13 P 7.71410000E-02 1.000000
14 D 1.30000000E+00 1.000000
15 D 3.25000000E-01 1.000000
Zn (Zinc)
---------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.82002100E+06 0.000009
1 S 8.71523400E+05 0.000066
1 S 1.98335000E+05 0.000349
1 S 5.61763100E+04 0.001474
1 S 1.83258200E+04 0.005338
1 S 6.61495500E+03 0.017127
1 S 2.57919900E+03 0.048941
1 S 1.06884900E+03 0.121793
1 S 4.65104500E+02 0.247659
1 S 2.10413000E+02 0.358243
1 S 9.76162900E+01 0.279817
1 S 4.43802000E+01 0.068575
1 S 2.14230800E+01 -0.001311
1 S 1.03089100E+01 0.001914
1 S 4.55364500E+00 -0.000876
1 S 2.13282100E+00 0.000374
1 S 9.29697000E-01 -0.000140
1 S 1.92147000E-01 0.000048
1 S 8.75950000E-02 -0.000036
2 S 5.82002100E+06 -0.000003
2 S 8.71523400E+05 -0.000021
2 S 1.98335000E+05 -0.000108
2 S 5.61763100E+04 -0.000456
2 S 1.83258200E+04 -0.001658
2 S 6.61495500E+03 -0.005368
2 S 2.57919900E+03 -0.015712
2 S 1.06884900E+03 -0.041226
2 S 4.65104500E+02 -0.094065
2 S 2.10413000E+02 -0.171995
2 S 9.76162900E+01 -0.195852
2 S 4.43802000E+01 0.045329
2 S 2.14230800E+01 0.524444
2 S 1.03089100E+01 0.500614
2 S 4.55364500E+00 0.089455
2 S 2.13282100E+00 -0.002146
2 S 9.29697000E-01 0.002112
2 S 1.92147000E-01 -0.000413
2 S 8.75950000E-02 0.000321
3 S 5.82002100E+06 0.000001
3 S 8.71523400E+05 0.000008
3 S 1.98335000E+05 0.000041
3 S 5.61763100E+04 0.000172
3 S 1.83258200E+04 0.000626
3 S 6.61495500E+03 0.002033
3 S 2.57919900E+03 0.005955
3 S 1.06884900E+03 0.015766
3 S 4.65104500E+02 0.036376
3 S 2.10413000E+02 0.068923
3 S 9.76162900E+01 0.082381
3 S 4.43802000E+01 -0.020114
3 S 2.14230800E+01 -0.325253
3 S 1.03089100E+01 -0.460290
3 S 4.55364500E+00 0.163555
3 S 2.13282100E+00 0.729712
3 S 9.29697000E-01 0.376975
3 S 1.92147000E-01 0.014332
3 S 8.75950000E-02 -0.006671
4 S 5.82002100E+06 0.000000
4 S 8.71523400E+05 0.000002
4 S 1.98335000E+05 0.000008
4 S 5.61763100E+04 0.000035
4 S 1.83258200E+04 0.000125
4 S 6.61495500E+03 0.000407
4 S 2.57919900E+03 0.001193
4 S 1.06884900E+03 0.003163
4 S 4.65104500E+02 0.007304
4 S 2.10413000E+02 0.013913
4 S 9.76162900E+01 0.016706
4 S 4.43802000E+01 -0.004036
4 S 2.14230800E+01 -0.069689
4 S 1.03089100E+01 -0.103010
4 S 4.55364500E+00 0.044714
4 S 2.13282100E+00 0.215003
4 S 9.29697000E-01 0.222016
4 S 1.92147000E-01 -0.311478
4 S 8.75950000E-02 -0.569343
5 S 5.82002100E+06 -0.000001
5 S 8.71523400E+05 -0.000004
5 S 1.98335000E+05 -0.000022
5 S 5.61763100E+04 -0.000097
5 S 1.83258200E+04 -0.000333
5 S 6.61495500E+03 -0.001166
5 S 2.57919900E+03 -0.003119
5 S 1.06884900E+03 -0.009240
5 S 4.65104500E+02 -0.018555
5 S 2.10413000E+02 -0.042812
5 S 9.76162900E+01 -0.035711
5 S 4.43802000E+01 -0.016383
5 S 2.14230800E+01 0.264466
5 S 1.03089100E+01 0.208659
5 S 4.55364500E+00 -0.017744
5 S 2.13282100E+00 -1.353873
5 S 9.29697000E-01 0.818293
5 S 1.92147000E-01 1.695036
5 S 8.75950000E-02 -1.388656
6 S 5.82002100E+06 0.000001
6 S 8.71523400E+05 0.000006
6 S 1.98335000E+05 0.000033
6 S 5.61763100E+04 0.000140
6 S 1.83258200E+04 0.000503
6 S 6.61495500E+03 0.001655
6 S 2.57919900E+03 0.004779
6 S 1.06884900E+03 0.012925
6 S 4.65104500E+02 0.029258
6 S 2.10413000E+02 0.057918
6 S 9.76162900E+01 0.066407
6 S 4.43802000E+01 -0.007389
6 S 2.14230800E+01 -0.332999
6 S 1.03089100E+01 -0.591786
6 S 4.55364500E+00 0.901141
6 S 2.13282100E+00 1.585951
6 S 9.29697000E-01 -2.788008
6 S 1.92147000E-01 2.071884
6 S 8.75950000E-02 -0.601202
7 S 3.77020000E-02 1.000000
8 S 1.62300000E-02 1.000000
9 P 2.44119800E+04 0.000041
9 P 5.77851800E+03 0.000361
9 P 1.87686200E+03 0.002088
9 P 7.18236100E+02 0.009221
9 P 3.04832700E+02 0.032773
9 P 1.39045300E+02 0.094179
9 P 6.68041700E+01 0.209132
9 P 3.32069900E+01 0.334569
9 P 1.69281600E+01 0.330359
9 P 8.69622900E+00 0.152347
9 P 4.35051000E+00 0.022984
9 P 2.11652300E+00 0.001607
9 P 9.95387000E-01 0.000468
9 P 3.78112000E-01 0.000066
9 P 1.34579000E-01 -0.000002
10 P 2.44119800E+04 -0.000015
10 P 5.77851800E+03 -0.000135
10 P 1.87686200E+03 -0.000782
10 P 7.18236100E+02 -0.003478
10 P 3.04832700E+02 -0.012520
10 P 1.39045300E+02 -0.037016
10 P 6.68041700E+01 -0.085559
10 P 3.32069900E+01 -0.144718
10 P 1.69281600E+01 -0.143442
10 P 8.69622900E+00 0.043595
10 P 4.35051000E+00 0.348888
10 P 2.11652300E+00 0.453865
10 P 9.95387000E-01 0.268594
10 P 3.78112000E-01 0.038868
10 P 1.34579000E-01 -0.002492
11 P 2.44119800E+04 0.000003
11 P 5.77851800E+03 0.000025
11 P 1.87686200E+03 0.000144
11 P 7.18236100E+02 0.000645
11 P 3.04832700E+02 0.002311
11 P 1.39045300E+02 0.006898
11 P 6.68041700E+01 0.015882
11 P 3.32069900E+01 0.027350
11 P 1.69281600E+01 0.026621
11 P 8.69622900E+00 -0.010858
11 P 4.35051000E+00 -0.079853
11 P 2.11652300E+00 -0.106127
11 P 9.95387000E-01 -0.068883
11 P 3.78112000E-01 0.184385
11 P 1.34579000E-01 0.561788
12 P 2.44119800E+04 0.000005
12 P 5.77851800E+03 0.000042
12 P 1.87686200E+03 0.000238
12 P 7.18236100E+02 0.001088
12 P 3.04832700E+02 0.003821
12 P 1.39045300E+02 0.011644
12 P 6.68041700E+01 0.026167
12 P 3.32069900E+01 0.046750
12 P 1.69281600E+01 0.043309
12 P 8.69622900E+00 -0.013429
12 P 4.35051000E+00 -0.153897
12 P 2.11652300E+00 -0.167413
12 P 9.95387000E-01 -0.084995
12 P 3.78112000E-01 0.450813
12 P 1.34579000E-01 0.640869
13 P 2.44119800E+04 0.000012
13 P 5.77851800E+03 0.000096
13 P 1.87686200E+03 0.000594
13 P 7.18236100E+02 0.002484
13 P 3.04832700E+02 0.009537
13 P 1.39045300E+02 0.026479
13 P 6.68041700E+01 0.066366
13 P 3.32069900E+01 0.102458
13 P 1.69281600E+01 0.138683
13 P 8.69622900E+00 -0.080140
13 P 4.35051000E+00 -0.496069
13 P 2.11652300E+00 -0.463510
13 P 9.95387000E-01 0.874531
13 P 3.78112000E-01 0.629790
13 P 1.34579000E-01 -0.811686
14 P 4.62820000E-02 1.000000
15 P 1.59200000E-02 1.000000
16 D 2.05617700E+02 0.002342
16 D 6.14498100E+01 0.018606
16 D 2.30568900E+01 0.077102
16 D 9.57773900E+00 0.202026
16 D 4.13373400E+00 0.329454
16 D 1.74751800E+00 0.360976
16 D 6.99560000E-01 0.271657
17 D 2.05617700E+02 0.003279
17 D 6.14498100E+01 0.026176
17 D 2.30568900E+01 0.111367
17 D 9.57773900E+00 0.304581
17 D 4.13373400E+00 0.386299
17 D 1.74751800E+00 -0.058375
17 D 6.99560000E-01 -0.538876
18 D 2.05617700E+02 0.003740
18 D 6.14498100E+01 0.031825
18 D 2.30568900E+01 0.132229
18 D 9.57773900E+00 0.424550
18 D 4.13373400E+00 0.120370
18 D 1.74751800E+00 -0.762661
18 D 6.99560000E-01 -0.112823
19 D 2.51608000E-01 1.000000
20 D 9.04900000E-02 1.000000
21 F 5.79220000E+00 1.000000
22 F 1.48510000E+00 1.000000
23 F 5.48610000E-01 1.000000
24 G 4.11440000E+00 1.000000
25 G 1.82933000E+00 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Deleted DRIVER restart files
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Smearing applied: 0.10D+00 (hartree)
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.62068E-06
Largest S eigenvalue : 4.20793E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.62D-06 2.03D-06 2.51D-06 4.21D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -2572.80720724
Renormalizing density from 62.00 to 61
Non-variational initial energy
------------------------------
Total energy = -2547.536938
1-e energy = -4073.438294
2-e energy = 1246.752946
HOMO = -0.590227
LUMO = -0.577547
Time after variat. SCF: 325.0
Time prior to 1st pass: 325.0
Grid integrated density: 60.862911203418
Requested integration accuracy: 0.10E-05
sigma= 0.10D+00 eFermi= -0.31903 T*S= -3.42E-01 nel(1)= 31.00 nel(2)= 30.00
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246160
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2574.3285749616 -2.85D+03 4.87D+00 4.76D+00 338.9
4.87D+00 4.77D+00
sigma= 0.10D+00 eFermi= -0.51743 T*S= -2.54E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2 -2555.6139823309 1.87D+01 7.43D-02 6.43D+01 351.3
7.49D-02 5.92D+01
sigma= 0.10D+00 eFermi= -0.51440 T*S= -2.54E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3 -2570.8410637775 -1.52D+01 7.69D-03 1.47D+01 363.8
7.71D-03 1.46D+01
sigma= 0.10D+00 eFermi= -0.49072 T*S= -2.59E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4 -2570.7032881819 1.38D-01 3.04D-02 1.52D+01 376.5
3.05D-02 1.51D+01
sigma= 0.10D+00 eFermi= -0.55316 T*S= -2.63E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 5 -2570.6283397696 7.49D-02 1.52D-02 1.38D+01 389.0
1.51D-02 1.37D+01
sigma= 0.10D+00 eFermi= -0.55603 T*S= -2.63E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 6 -2571.5188231114 -8.90D-01 2.16D-03 1.31D+01 401.4
2.13D-03 1.32D+01
sigma= 0.10D+00 eFermi= -0.52698 T*S= -1.56E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 7 -2571.3689025322 1.50D-01 9.74D-03 1.33D+01 414.0
9.75D-03 1.34D+01
sigma= 0.10D+00 eFermi= -0.52892 T*S= -1.65E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 8 -2569.7571736548 1.61D+00 1.41D-03 1.58D+01 426.6
1.41D-03 1.57D+01
sigma= 0.10D+00 eFermi= -0.53140 T*S= -1.76E-01 nel(1)= 31.00 nel(2)= 30.00
Resetting Diis
d= 0,ls=0.0,diis 9 -2569.8914351296 -1.34D-01 5.80D-03 1.56D+01 439.3
5.78D-03 1.56D+01
sigma= 0.10D+00 eFermi= -0.65532 T*S= -2.90E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 10 -2570.1421263979 -2.51D-01 4.91D+00 1.56D+01 451.0
4.91D+00 1.55D+01
sigma= 0.10D+00 eFermi= -0.55792 T*S= -2.49E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 11 -2557.5074632167 1.26D+01 2.35D-02 1.59D+01 463.5
1.98D-02 1.47D+01
sigma= 0.10D+00 eFermi= -0.35902 T*S= -2.03E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 12 -2559.8540499115 -2.35D+00 1.56D-02 1.32D+01 476.0
1.33D-02 1.18D+01
sigma= 0.10D+00 eFermi= -0.39374 T*S= -2.37E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 13 -2574.3816188492 -1.45D+01 6.93D-03 1.05D+00 488.5
7.93D-03 8.92D-01
sigma= 0.10D+00 eFermi= -0.46730 T*S= -2.28E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 14 -2573.8517894186 5.30D-01 3.82D-03 4.78D+00 502.3
4.85D-03 4.37D+00
sigma= 0.10D+00 eFermi= -0.44345 T*S= -2.44E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 15 -2575.5080741530 -1.66D+00 1.44D-03 2.35D-01 514.8
1.41D-03 2.17D-01
sigma= 0.10D+00 eFermi= -0.45229 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 16 -2575.6352997556 -1.27D-01 7.07D-04 3.54D-02 527.4
6.62D-04 3.13D-02
sigma= 0.10D+00 eFermi= -0.44846 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 17 -2575.6693744776 -3.41D-02 2.20D-04 4.32D-03 539.9
2.24D-04 4.02D-03
sigma= 0.10D+00 eFermi= -0.44915 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 18 -2575.6711535783 -1.78D-03 1.06D-04 8.57D-04 552.5
1.25D-04 7.77D-04
sigma= 0.10D+00 eFermi= -0.44896 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 19 -2575.6721385803 -9.85D-04 4.87D-05 2.48D-04 565.1
4.97D-05 2.20D-04
sigma= 0.10D+00 eFermi= -0.44907 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 20 -2575.6723008507 -1.62D-04 1.38D-05 6.02D-06 577.5
1.68D-05 5.02D-06
sigma= 0.10D+00 eFermi= -0.44913 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 21 -2575.6723479612 -4.71D-05 8.16D-06 3.70D-06 590.1
7.45D-06 2.97D-06
sigma= 0.10D+00 eFermi= -0.44912 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 22 -2575.6723714981 -2.35D-05 2.99D-06 1.11D-07 602.8
3.90D-06 1.39D-07
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 23 -2575.6723865331 -1.50D-05 1.92D-06 3.48D-08 615.4
1.88D-06 2.53D-08
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 24 -2575.6723985153 -1.20D-05 7.19D-07 1.15D-08 627.9
6.99D-07 1.10D-08
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 25 -2575.6723997512 -1.24D-06 4.01D-07 8.54D-09 640.5
5.32D-07 8.74D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 26 -2575.6724002174 -4.66D-07 4.48D-07 8.55D-09 653.0
5.33D-07 8.49D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 27 -2575.6723997041 5.13D-07 2.40D-07 8.61D-09 665.7
1.77D-07 8.55D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 28 -2575.6723996910 1.31D-08 1.47D-07 8.26D-09 678.4
1.48D-07 8.36D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 29 -2575.6723997336 -4.26D-08 6.21D-08 8.25D-09 691.0
5.50D-08 8.36D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 30 -2575.6723997196 1.40D-08 2.20D-08 8.24D-09 703.5
2.42D-08 8.36D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 31 -2575.6723997234 -3.87D-09 3.46D-08 8.24D-09 716.2
3.38D-08 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 32 -2575.6723997169 6.60D-09 5.31D-09 8.24D-09 728.8
5.41D-09 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 33 -2575.6723997232 -6.33D-09 1.66D-09 8.24D-09 741.4
2.01D-09 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 34 -2575.6723997209 2.25D-09 8.37D-10 8.24D-09 753.9
6.66D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 35 -2575.6723997205 4.48D-10 4.02D-10 8.24D-09 766.5
3.96D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 36 -2575.6723997213 -8.63D-10 2.42D-10 8.24D-09 779.0
1.83D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 37 -2575.6723997211 2.87D-10 1.84D-10 8.24D-09 791.6
9.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 38 -2575.6723997210 4.09D-11 7.41D-11 8.24D-09 804.1
4.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 39 -2575.6723997211 -5.78D-11 6.82D-11 8.24D-09 820.0
8.98D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 40 -2575.6723997210 4.50D-11 6.20D-11 8.24D-09 832.5
7.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 41 -2575.6723997210 1.46D-11 2.09D-11 8.24D-09 844.9
2.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 42 -2575.6723997211 -7.69D-11 4.30D-11 8.24D-09 857.4
4.39D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 43 -2575.6723997210 1.08D-10 4.99D-11 8.24D-09 869.9
5.83D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 44 -2575.6723997210 -5.37D-11 1.72D-11 8.24D-09 882.7
1.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 45 -2575.6723997210 1.50D-11 4.71D-11 8.24D-09 895.2
5.09D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 46 -2575.6723997210 2.27D-12 3.76D-11 8.24D-09 907.8
4.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 47 -2575.6723997210 -2.05D-11 8.18D-12 8.24D-09 921.4
1.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 48 -2575.6723997210 4.14D-11 5.66D-11 8.24D-09 933.9
6.36D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 49 -2575.6723997210 -3.23D-11 4.73D-11 8.24D-09 946.5
5.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 50 -2575.6723997211 -1.96D-11 8.90D-12 8.24D-09 959.1
8.75D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 51 -2575.6723997210 5.87D-11 2.97D-11 8.24D-09 971.7
3.39D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 52 -2575.6723997210 -3.59D-11 3.81D-11 8.24D-09 984.3
4.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 53 -2575.6723997210 -2.05D-11 5.79D-11 8.24D-09 996.9
6.77D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 54 -2575.6723997210 3.91D-11 4.23D-11 8.24D-09 1009.4
4.85D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 55 -2575.6723997210 -6.37D-12 3.07D-12 8.24D-09 1021.9
2.90D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 56 -2575.6723997210 -1.50D-11 2.09D-11 8.24D-09 1034.5
2.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 57 -2575.6723997210 3.27D-11 1.37D-10 8.24D-09 1047.6
1.59D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 58 -2575.6723997210 -1.68D-11 1.18D-10 8.24D-09 1060.2
1.38D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 59 -2575.6723997210 -6.37D-12 1.23D-12 8.24D-09 1072.9
1.11D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 60 -2575.6723997210 8.19D-12 5.12D-12 8.24D-09 1085.4
6.13D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 61 -2575.6723997210 -2.91D-11 3.28D-11 8.24D-09 1097.9
3.81D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 62 -2575.6723997210 3.23D-11 2.11D-10 8.24D-09 1110.4
2.46D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 63 -2575.6723997210 -1.09D-11 1.83D-10 8.24D-09 1122.9
2.13D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 64 -2575.6723997210 0.00D+00 5.13D-12 8.24D-09 1135.4
5.21D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 65 -2575.6723997210 5.00D-12 1.16D-11 8.24D-09 1148.0
1.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 66 -2575.6723997210 8.64D-12 2.84D-11 8.24D-09 1160.5
2.94D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 67 -2575.6723997210 -1.91D-11 2.69D-11 8.24D-09 1173.1
2.92D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 68 -2575.6723997210 1.36D-11 6.07D-11 8.24D-09 1185.6
7.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 69 -2575.6723997210 -1.23D-11 4.73D-11 8.24D-09 1198.1
5.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 70 -2575.6723997210 -9.09D-12 2.28D-11 8.24D-09 1210.6
2.55D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 71 -2575.6723997210 5.68D-11 1.18D-10 8.24D-09 1223.1
1.36D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 72 -2575.6723997210 -5.78D-11 1.25D-10 8.24D-09 1235.6
1.45D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 73 -2575.6723997210 -2.27D-12 2.67D-11 8.24D-09 1248.1
3.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 74 -2575.6723997210 9.55D-12 5.61D-12 8.24D-09 1260.6
6.54D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 75 -2575.6723997210 1.09D-11 3.62D-11 8.24D-09 1273.2
4.21D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 76 -2575.6723997210 -1.09D-11 2.34D-10 8.24D-09 1285.7
2.72D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 77 -2575.6723997210 2.73D-12 2.03D-10 8.24D-09 1298.1
2.36D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 78 -2575.6723997210 1.14D-11 2.51D-12 8.24D-09 1310.6
2.57D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 79 -2575.6723997210 -1.77D-11 5.84D-12 8.24D-09 1323.1
5.99D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 80 -2575.6723997210 2.73D-12 1.55D-11 8.24D-09 1335.6
1.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 81 -2575.6723997210 3.96D-11 5.89D-11 8.24D-09 1348.1
6.62D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 82 -2575.6723997210 -5.87D-11 7.52D-11 8.24D-09 1360.6
8.71D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 83 -2575.6723997210 4.50D-11 2.96D-11 8.24D-09 1373.2
3.44D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 84 -2575.6723997210 -4.09D-12 7.81D-12 8.24D-09 1385.7
9.03D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 85 -2575.6723997210 -1.32D-11 4.89D-11 8.24D-09 1398.7
5.69D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 86 -2575.6723997210 0.00D+00 4.56D-11 8.24D-09 1411.3
5.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 87 -2575.6723997210 -7.28D-12 8.15D-12 8.24D-09 1423.9
8.86D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 88 -2575.6723997210 1.86D-11 2.11D-11 8.24D-09 1436.6
2.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 89 -2575.6723997210 -3.41D-11 1.05D-10 8.24D-09 1449.1
1.21D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 90 -2575.6723997210 2.82D-11 1.19D-10 8.24D-09 1461.6
1.38D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 91 -2575.6723997210 -4.55D-12 3.32D-11 8.24D-09 1474.1
3.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 92 -2575.6723997210 -1.27D-11 1.80D-12 8.24D-09 1487.0
2.09D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 93 -2575.6723997210 2.64D-11 1.17D-11 8.24D-09 1499.6
1.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 94 -2575.6723997210 -1.18D-11 7.42D-11 8.24D-09 1512.0
8.65D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 95 -2575.6723997210 -7.73D-12 6.48D-11 8.24D-09 1524.6
7.55D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 96 -2575.6723997210 -4.09D-12 1.95D-12 8.24D-09 1537.2
2.19D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 97 -2575.6723997210 1.09D-11 1.57D-11 8.24D-09 1549.7
1.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 98 -2575.6723997210 3.18D-12 1.00D-10 8.24D-09 1562.2
1.17D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 99 -2575.6723997210 -3.18D-12 8.74D-11 8.24D-09 1574.8
1.02D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 100 -2575.6723997210 1.00D-11 7.35D-12 8.24D-09 1587.5
7.39D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 101 -2575.6723997210 -2.55D-11 2.03D-11 8.24D-09 1599.9
2.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 102 -2575.6723997210 5.32D-11 9.24D-11 8.24D-09 1612.4
1.06D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 103 -2575.6723997210 -6.59D-11 1.12D-10 8.24D-09 1625.1
1.30D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 104 -2575.6723997210 3.27D-11 3.87D-11 8.24D-09 1637.8
4.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 105 -2575.6723997210 -6.82D-12 1.12D-12 8.24D-09 1650.3
1.20D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 106 -2575.6723997210 -1.18D-11 1.04D-11 8.24D-09 1662.9
1.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 107 -2575.6723997210 4.55D-12 6.63D-11 8.24D-09 1695.1
7.72D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 108 -2575.6723997210 -5.91D-12 5.86D-11 8.24D-09 1707.6
6.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 109 -2575.6723997210 3.18D-12 4.88D-12 8.24D-09 1720.2
4.99D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 110 -2575.6723997210 2.36D-11 1.18D-11 8.24D-09 1732.8
1.21D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 111 -2575.6723997211 -5.46D-11 3.82D-11 8.24D-09 1745.3
3.99D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 112 -2575.6723997210 5.41D-11 3.66D-11 8.24D-09 1757.8
4.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 113 -2575.6723997210 6.37D-12 8.42D-11 8.24D-09 1770.3
9.73D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 114 -2575.6723997210 -2.23D-11 6.54D-11 8.24D-09 1783.0
7.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 115 -2575.6723997210 2.27D-12 2.96D-12 8.24D-09 1795.5
3.37D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 116 -2575.6723997210 -9.09D-12 1.28D-11 8.24D-09 1808.1
1.48D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 117 -2575.6723997210 -5.00D-12 8.04D-11 8.24D-09 1820.7
9.36D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 118 -2575.6723997210 1.55D-11 7.16D-11 8.24D-09 1833.2
8.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 119 -2575.6723997210 -9.55D-12 1.14D-11 8.24D-09 1845.7
1.21D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 120 -2575.6723997210 3.59D-11 3.61D-11 8.24D-09 1858.3
4.00D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 121 -2575.6723997210 -4.23D-11 4.71D-11 8.24D-09 1870.9
5.44D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 122 -2575.6723997210 1.55D-11 1.61D-11 8.24D-09 1883.4
1.88D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 123 -2575.6723997210 -9.55D-12 3.79D-11 8.24D-09 1895.9
4.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 124 -2575.6723997210 1.23D-11 2.44D-10 8.24D-09 1908.4
2.85D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 125 -2575.6723997210 -3.64D-12 2.12D-10 8.24D-09 1924.4
2.47D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 126 -2575.6723997210 4.55D-13 5.41D-12 8.24D-09 1936.8
5.52D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 127 -2575.6723997210 -4.55D-12 1.27D-11 8.24D-09 1949.3
1.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 128 -2575.6723997211 -2.86D-11 3.03D-11 8.24D-09 1961.8
3.09D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 129 -2575.6723997210 5.23D-11 2.15D-11 8.24D-09 1974.3
2.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 130 -2575.6723997210 -2.14D-11 2.71D-12 8.24D-09 1986.9
3.15D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 131 -2575.6723997210 -8.64D-12 1.73D-11 8.24D-09 1999.6
2.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 132 -2575.6723997210 3.64D-12 1.11D-10 8.24D-09 2012.3
1.30D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 133 -2575.6723997210 2.09D-11 9.41D-11 8.24D-09 2024.8
1.10D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 134 -2575.6723997210 -2.18D-11 4.11D-12 8.24D-09 2037.3
4.39D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 135 -2575.6723997210 -1.27D-11 7.95D-12 8.24D-09 2049.9
8.11D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 136 -2575.6723997210 4.64D-11 2.02D-11 8.24D-09 2062.6
2.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 137 -2575.6723997211 -8.05D-11 6.54D-11 8.24D-09 2075.4
7.18D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 138 -2575.6723997210 1.07D-10 8.27D-11 8.24D-09 2087.9
9.52D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 139 -2575.6723997210 -4.09D-11 4.03D-11 8.24D-09 2100.4
4.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 140 -2575.6723997210 -1.96D-11 1.66D-12 8.24D-09 2113.0
1.85D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 141 -2575.6723997210 -1.36D-12 1.41D-11 8.24D-09 2125.5
1.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 142 -2575.6723997210 8.64D-12 8.87D-11 8.24D-09 2138.2
1.03D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 143 -2575.6723997210 -1.68D-11 7.97D-11 8.24D-09 2150.8
9.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 144 -2575.6723997211 -1.77D-11 1.11D-11 8.24D-09 2163.3
1.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 145 -2575.6723997210 5.64D-11 2.71D-11 8.24D-09 2175.9
2.85D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 146 -2575.6723997210 -4.73D-11 2.79D-11 8.24D-09 2188.4
3.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 147 -2575.6723997210 2.86D-11 8.91D-11 8.24D-09 2200.9
1.04D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 148 -2575.6723997210 -8.64D-12 7.62D-11 8.24D-09 2213.5
8.87D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 149 -2575.6723997210 -2.27D-12 3.22D-12 8.24D-09 2225.9
3.28D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 150 -2575.6723997210 -1.36D-12 1.22D-11 8.24D-09 2238.4
1.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 151 -2575.6723997210 1.91D-11 6.40D-11 8.24D-09 2250.9
7.39D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 152 -2575.6723997210 -1.14D-11 6.90D-11 8.24D-09 2263.4
8.03D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 153 -2575.6723997210 2.73D-12 1.64D-11 8.24D-09 2276.1
1.88D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 154 -2575.6723997210 -4.09D-12 2.75D-12 8.24D-09 2288.7
2.00D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 155 -2575.6723997210 -1.32D-11 2.67D-12 8.24D-09 2301.2
1.98D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 156 -2575.6723997210 6.37D-12 1.57D-12 8.24D-09 2313.9
1.72D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 157 -2575.6723997210 6.82D-12 7.81D-12 8.24D-09 2326.4
8.99D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 158 -2575.6723997210 5.00D-12 4.82D-11 8.24D-09 2338.9
5.61D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 159 -2575.6723997210 3.18D-12 4.10D-11 8.24D-09 2351.4
4.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 160 -2575.6723997210 -2.00D-11 8.36D-12 8.24D-09 2363.9
8.73D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 161 -2575.6723997210 3.09D-11 2.82D-11 8.24D-09 2376.4
3.13D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 162 -2575.6723997210 -1.00D-11 3.34D-11 8.24D-09 2388.9
3.85D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 163 -2575.6723997210 -3.09D-11 9.91D-11 8.24D-09 2401.5
1.15D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 164 -2575.6723997210 3.27D-11 8.70D-11 8.24D-09 2414.1
1.01D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 165 -2575.6723997210 -9.09D-13 1.41D-11 8.24D-09 2426.6
1.48D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 166 -2575.6723997211 -4.00D-11 4.60D-11 8.24D-09 2439.2
5.08D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 167 -2575.6723997210 4.64D-11 6.01D-11 8.24D-09 2451.7
6.92D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 168 -2575.6723997210 -2.36D-11 2.68D-11 8.24D-09 2464.2
3.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 169 -2575.6723997210 -3.18D-12 3.84D-12 8.24D-09 2476.8
4.47D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 170 -2575.6723997210 2.23D-11 2.46D-11 8.24D-09 2489.3
2.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 171 -2575.6723997210 -1.68D-11 1.59D-10 8.24D-09 2501.9
1.85D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 172 -2575.6723997210 -1.05D-11 1.38D-10 8.24D-09 2514.3
1.60D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 173 -2575.6723997210 5.00D-12 4.54D-12 8.24D-09 2526.8
4.68D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 174 -2575.6723997210 -1.32D-11 1.22D-11 8.24D-09 2539.5
1.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 175 -2575.6723997210 4.50D-11 4.78D-11 8.24D-09 2552.1
5.39D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 176 -2575.6723997210 -4.46D-11 6.14D-11 8.24D-09 2564.6
7.11D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 177 -2575.6723997210 1.96D-11 2.26D-11 8.24D-09 2577.0
2.62D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 178 -2575.6723997210 -2.73D-12 1.66D-11 8.24D-09 2589.6
1.93D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 179 -2575.6723997210 -9.09D-12 1.07D-10 8.24D-09 2602.5
1.25D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 180 -2575.6723997210 3.64D-12 9.31D-11 8.24D-09 2615.0
1.08D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 181 -2575.6723997210 1.50D-11 3.86D-12 8.24D-09 2627.5
4.09D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 182 -2575.6723997210 -1.32D-11 1.44D-11 8.24D-09 2640.0
1.62D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 183 -2575.6723997211 -2.00D-11 8.04D-11 8.24D-09 2652.5
9.31D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 184 -2575.6723997210 3.14D-11 8.06D-11 8.24D-09 2665.1
9.38D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 185 -2575.6723997210 2.09D-11 3.59D-11 8.24D-09 2677.6
3.98D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 186 -2575.6723997211 -6.23D-11 2.20D-11 8.24D-09 2690.1
2.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 187 -2575.6723997210 2.00D-11 6.52D-12 8.24D-09 2702.7
7.59D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 188 -2575.6723997210 6.82D-12 4.21D-11 8.24D-09 2715.2
4.90D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 189 -2575.6723997210 1.73D-11 3.62D-11 8.24D-09 2727.8
4.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 190 -2575.6723997210 -5.91D-12 1.59D-12 8.24D-09 2740.3
1.84D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 191 -2575.6723997210 -5.91D-12 9.96D-12 8.24D-09 2752.9
1.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 192 -2575.6723997210 -3.18D-12 6.41D-11 8.24D-09 2765.4
7.47D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 193 -2575.6723997210 4.55D-12 5.82D-11 8.24D-09 2777.8
6.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 194 -2575.6723997210 1.46D-11 3.47D-12 8.24D-09 2790.4
3.70D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 195 -2575.6723997210 -5.46D-12 8.74D-12 8.24D-09 2802.9
9.41D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 196 -2575.6723997210 -2.73D-11 3.84D-11 8.24D-09 2815.5
4.38D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 197 -2575.6723997210 3.87D-11 5.00D-11 8.24D-09 2828.0
5.81D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 198 -2575.6723997210 -2.96D-11 2.02D-11 8.24D-09 2840.6
2.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 199 -2575.6723997210 -9.09D-13 5.73D-12 8.24D-09 2853.1
6.24D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 200 -2575.6723997210 1.68D-11 2.72D-11 8.24D-09 2865.6
3.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 201 -2575.6723997211 -3.82D-11 1.65D-10 8.24D-09 2878.2
1.92D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 202 -2575.6723997210 4.00D-11 1.53D-10 8.24D-09 2890.8
1.79D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 203 -2575.6723997210 -7.73D-12 1.27D-11 8.24D-09 2904.0
1.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 204 -2575.6723997210 -1.05D-11 1.11D-11 8.24D-09 2916.5
1.27D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 205 -2575.6723997210 -4.55D-13 6.73D-11 8.24D-09 2929.0
7.82D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 206 -2575.6723997210 9.55D-12 6.51D-11 8.24D-09 2941.7
7.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 207 -2575.6723997210 1.73D-11 1.80D-11 8.24D-09 2954.2
1.98D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 208 -2575.6723997211 -5.14D-11 5.14D-11 8.24D-09 2966.7
5.73D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 209 -2575.6723997210 7.37D-11 6.49D-11 8.24D-09 2979.3
7.49D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 210 -2575.6723997210 -2.46D-11 2.80D-11 8.24D-09 2991.8
3.25D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 211 -2575.6723997210 -2.27D-12 6.45D-12 8.24D-09 3004.4
7.41D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 212 -2575.6723997211 -3.59D-11 3.95D-11 8.24D-09 3016.9
4.59D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 213 -2575.6723997211 3.64D-12 3.10D-11 8.24D-09 3029.8
3.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 214 -2575.6723997210 2.77D-11 2.29D-11 8.24D-09 3042.3
2.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 215 -2575.6723997210 -2.50D-11 1.42D-10 8.24D-09 3054.8
1.65D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 216 -2575.6723997210 1.23D-11 1.29D-10 8.24D-09 3067.6
1.50D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 217 -2575.6723997210 3.18D-11 3.16D-11 8.24D-09 3080.1
3.31D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 218 -2575.6723997211 -5.09D-11 1.80D-11 8.24D-09 3092.7
1.88D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 219 -2575.6723997210 1.14D-11 2.15D-12 8.24D-09 3105.3
2.47D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 220 -2575.6723997210 9.55D-12 1.32D-11 8.24D-09 3117.8
1.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 221 -2575.6723997210 1.36D-12 8.47D-11 8.24D-09 3130.3
9.86D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 222 -2575.6723997210 -8.64D-12 7.35D-11 8.24D-09 3142.8
8.57D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 223 -2575.6723997210 4.09D-12 4.68D-12 8.24D-09 3155.3
4.77D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 224 -2575.6723997210 1.46D-11 1.12D-11 8.24D-09 3167.9
1.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 225 -2575.6723997211 -4.87D-11 2.70D-11 8.24D-09 3180.3
2.77D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 226 -2575.6723997210 6.41D-11 2.10D-11 8.24D-09 3192.9
2.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 227 -2575.6723997210 -2.68D-11 3.86D-11 8.24D-09 3205.4
4.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 228 -2575.6723997210 9.09D-13 2.50D-10 8.24D-09 3218.0
2.91D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 229 -2575.6723997210 -2.27D-12 2.16D-10 8.24D-09 3230.5
2.52D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 230 -2575.6723997210 -1.82D-12 8.00D-13 8.24D-09 3243.0
9.30D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 231 -2575.6723997210 6.82D-12 5.06D-12 8.24D-09 3255.6
5.89D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 232 -2575.6723997210 -1.05D-11 3.27D-11 8.24D-09 3268.2
3.81D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 233 -2575.6723997210 6.37D-12 2.11D-10 8.24D-09 3280.8
2.46D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 234 -2575.6723997210 1.36D-12 1.83D-10 8.24D-09 3293.4
2.14D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 235 -2575.6723997210 5.91D-12 1.53D-12 8.24D-09 3305.9
1.55D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 236 -2575.6723997210 -8.64D-12 5.58D-12 8.24D-09 3318.5
6.16D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 237 -2575.6723997210 -1.18D-11 2.87D-11 8.24D-09 3331.0
3.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 238 -2575.6723997211 -2.36D-11 1.78D-10 8.24D-09 3344.1
2.07D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 239 -2575.6723997210 4.46D-11 1.62D-10 8.24D-09 3356.6
1.88D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 240 -2575.6723997210 1.77D-11 3.08D-11 8.24D-09 3369.2
3.27D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 241 -2575.6723997211 -5.68D-11 2.00D-11 8.24D-09 3381.7
2.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 242 -2575.6723997210 3.91D-11 1.98D-12 8.24D-09 3394.3
2.23D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 243 -2575.6723997210 -8.64D-12 1.12D-11 8.24D-09 3406.8
1.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 244 -2575.6723997210 -1.36D-12 7.12D-11 8.24D-09 3419.3
8.29D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 245 -2575.6723997210 -4.09D-12 6.26D-11 8.24D-09 3431.9
7.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 246 -2575.6723997210 -3.18D-12 8.05D-12 8.24D-09 3444.4
8.39D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 247 -2575.6723997211 -1.18D-11 2.37D-11 8.24D-09 3456.9
2.57D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 248 -2575.6723997210 7.82D-11 1.10D-10 8.24D-09 3469.4
1.26D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 249 -2575.6723997210 -5.09D-11 1.30D-10 8.24D-09 3481.9
1.51D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 250 -2575.6723997211 -3.00D-11 4.22D-11 8.24D-09 3494.6
4.88D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 251 -2575.6723997210 2.00D-11 1.60D-12 8.24D-09 3507.1
1.87D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 252 -2575.6723997210 -2.27D-12 7.40D-12 8.24D-09 3519.7
8.63D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 253 -2575.6723997210 8.64D-12 4.78D-11 8.24D-09 3532.2
5.57D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 254 -2575.6723997210 3.18D-12 4.02D-11 8.24D-09 3544.7
4.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 255 -2575.6723997210 -4.55D-12 8.92D-12 8.24D-09 3557.3
1.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 256 -2575.6723997210 -8.64D-12 5.76D-11 8.24D-09 3569.7
6.71D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 257 -2575.6723997210 4.55D-12 4.90D-11 8.24D-09 3582.3
5.71D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 258 -2575.6723997210 -1.36D-12 1.05D-12 8.24D-09 3594.9
1.18D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 259 -2575.6723997210 -5.00D-12 1.36D-12 8.24D-09 3607.5
1.39D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 260 -2575.6723997210 1.82D-12 3.52D-12 8.24D-09 3620.1
3.69D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 261 -2575.6723997210 1.09D-11 1.24D-11 8.24D-09 3632.6
1.38D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 262 -2575.6723997211 -3.59D-11 6.58D-11 8.24D-09 3645.1
7.59D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 263 -2575.6723997210 4.41D-11 7.10D-11 8.24D-09 3657.7
8.26D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 264 -2575.6723997210 -1.36D-12 1.52D-11 8.24D-09 3670.2
1.75D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 265 -2575.6723997210 -1.86D-11 1.15D-11 8.24D-09 3682.7
1.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 266 -2575.6723997210 3.64D-12 7.40D-11 8.24D-09 3695.3
8.62D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 267 -2575.6723997210 -5.91D-12 6.38D-11 8.24D-09 3707.9
7.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 268 -2575.6723997210 1.00D-11 3.01D-12 8.24D-09 3720.5
3.40D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 269 -2575.6723997210 9.55D-12 2.20D-11 8.24D-09 3735.9
2.55D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 270 -2575.6723997211 -3.59D-11 1.40D-10 8.24D-09 3748.5
1.63D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 271 -2575.6723997211 5.46D-12 1.23D-10 8.24D-09 3761.1
1.43D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 272 -2575.6723997211 3.64D-12 1.17D-11 8.24D-09 3773.7
1.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 273 -2575.6723997210 2.09D-11 2.85D-11 8.24D-09 3786.1
2.95D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 274 -2575.6723997210 -9.55D-12 2.54D-11 8.24D-09 3798.7
2.77D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 275 -2575.6723997210 8.64D-12 6.95D-11 8.24D-09 3811.2
8.10D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 276 -2575.6723997210 -5.91D-12 6.09D-11 8.24D-09 3823.7
7.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 277 -2575.6723997210 8.64D-12 1.47D-12 8.24D-09 3836.3
1.54D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 278 -2575.6723997210 -6.82D-12 3.12D-12 8.24D-09 3848.7
3.17D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 279 -2575.6723997210 -1.00D-11 7.43D-12 8.24D-09 3861.2
7.57D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 280 -2575.6723997211 -2.00D-11 1.78D-11 8.24D-09 3873.8
1.82D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 281 -2575.6723997210 7.91D-11 4.51D-11 8.24D-09 3886.4
4.69D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 282 -2575.6723997211 -6.91D-11 4.18D-11 8.24D-09 3898.9
4.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 283 -2575.6723997210 1.18D-11 1.03D-10 8.24D-09 3911.5
1.20D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 284 -2575.6723997210 1.14D-11 8.32D-11 8.24D-09 3924.1
9.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 285 -2575.6723997210 -4.09D-12 5.49D-12 8.24D-09 3936.6
6.23D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 286 -2575.6723997210 3.64D-12 1.21D-11 8.24D-09 3949.1
1.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 287 -2575.6723997211 -2.50D-11 6.65D-11 8.24D-09 3961.7
7.70D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 288 -2575.6723997210 4.50D-11 6.74D-11 8.24D-09 3974.2
7.84D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 289 -2575.6723997210 9.55D-12 3.16D-11 8.24D-09 3986.7
3.51D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 290 -2575.6723997210 -3.91D-11 1.96D-11 8.24D-09 3999.3
2.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 291 -2575.6723997211 -6.37D-12 3.08D-12 8.24D-09 4011.8
3.57D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 292 -2575.6723997210 1.68D-11 1.97D-11 8.24D-09 4024.4
2.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 293 -2575.6723997210 -1.05D-11 1.27D-10 8.24D-09 4036.9
1.48D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 294 -2575.6723997210 -2.73D-12 1.11D-10 8.24D-09 4049.5
1.29D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 295 -2575.6723997210 7.28D-12 3.40D-12 8.24D-09 4062.0
3.48D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 296 -2575.6723997210 0.00D+00 8.25D-12 8.24D-09 4074.6
8.48D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 297 -2575.6723997211 -3.05D-11 2.31D-11 8.24D-09 4087.1
2.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 298 -2575.6723997210 8.82D-11 9.52D-11 8.24D-09 4099.6
1.08D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 299 -2575.6723997211 -8.50D-11 1.19D-10 8.24D-09 4112.2
1.38D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 300 -2575.6723997210 2.27D-11 4.38D-11 8.24D-09 4124.8
5.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 301 -2575.6723997210 -9.09D-13 1.69D-12 8.24D-09 4137.3
1.90D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 302 -2575.6723997210 3.64D-12 2.17D-11 8.24D-09 4150.0
2.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 303 -2575.6723997210 1.82D-12 1.40D-10 8.24D-09 4162.6
1.63D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 304 -2575.6723997211 -1.23D-11 1.21D-10 8.24D-09 4175.2
1.41D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 305 -2575.6723997210 5.46D-12 3.91D-12 8.24D-09 4187.9
4.03D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 306 -2575.6723997211 -1.73D-11 1.44D-11 8.24D-09 4200.4
1.60D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 307 -2575.6723997210 5.05D-11 7.63D-11 8.24D-09 4213.0
8.81D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 308 -2575.6723997210 -3.46D-11 8.21D-11 8.24D-09 4225.5
9.55D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 309 -2575.6723997211 -7.28D-12 1.89D-11 8.24D-09 4238.1
2.17D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 310 -2575.6723997211 -1.36D-12 2.34D-12 8.24D-09 4250.6
2.72D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 311 -2575.6723997210 2.96D-11 1.51D-11 8.24D-09 4263.0
1.75D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 312 -2575.6723997210 -1.05D-11 9.72D-11 8.24D-09 4275.5
1.13D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 313 -2575.6723997210 -1.36D-12 8.52D-11 8.24D-09 4288.0
9.92D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 314 -2575.6723997210 -3.18D-12 1.78D-12 8.24D-09 4300.6
1.82D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 315 -2575.6723997210 -5.00D-12 7.31D-12 8.24D-09 4313.2
8.17D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 316 -2575.6723997211 -1.14D-11 3.98D-11 8.24D-09 4325.7
4.60D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 317 -2575.6723997210 2.46D-11 4.39D-11 8.24D-09 4338.3
5.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 318 -2575.6723997210 5.00D-12 1.90D-11 8.24D-09 4350.9
2.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 319 -2575.6723997211 -5.55D-11 4.51D-11 8.24D-09 4363.4
4.96D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 320 -2575.6723997210 6.73D-11 5.87D-11 8.24D-09 4376.0
6.75D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 321 -2575.6723997211 -4.37D-11 2.82D-11 8.24D-09 4388.4
3.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 322 -2575.6723997210 2.18D-11 8.50D-12 8.24D-09 4401.0
9.86D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 323 -2575.6723997211 -1.18D-11 5.42D-11 8.24D-09 4413.6
6.31D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 324 -2575.6723997211 -6.37D-12 4.83D-11 8.24D-09 4426.2
5.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 325 -2575.6723997210 1.68D-11 4.60D-12 8.24D-09 4438.7
4.68D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 326 -2575.6723997210 1.36D-11 1.40D-11 8.24D-09 4451.2
1.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 327 -2575.6723997211 -5.46D-11 6.16D-11 8.24D-09 4463.8
7.02D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 328 -2575.6723997210 5.32D-11 7.55D-11 8.24D-09 4476.2
8.76D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 329 -2575.6723997210 -3.18D-12 2.98D-11 8.24D-09 4488.8
3.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 330 -2575.6723997210 -9.09D-12 2.31D-11 8.24D-09 4501.4
2.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 331 -2575.6723997210 -2.73D-12 1.48D-10 8.24D-09 4513.9
1.73D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 332 -2575.6723997210 -6.82D-12 1.29D-10 8.24D-09 4526.4
1.51D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 333 -2575.6723997211 -1.91D-11 8.29D-12 8.24D-09 4539.0
8.56D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 334 -2575.6723997210 4.68D-11 2.21D-11 8.24D-09 4551.4
2.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 335 -2575.6723997211 -7.23D-11 8.72D-11 8.24D-09 4564.0
9.83D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 336 -2575.6723997210 9.19D-11 1.11D-10 8.24D-09 4576.4
1.29D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 337 -2575.6723997210 -4.37D-11 4.49D-11 8.24D-09 4589.0
5.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 338 -2575.6723997211 -7.73D-12 1.54D-12 8.24D-09 4601.4
1.78D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 339 -2575.6723997210 1.09D-11 9.46D-12 8.24D-09 4613.9
1.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 340 -2575.6723997210 8.19D-12 6.11D-11 8.24D-09 4626.5
7.11D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 341 -2575.6723997210 1.36D-12 5.41D-11 8.24D-09 4639.1
6.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 342 -2575.6723997211 -1.73D-11 2.09D-12 8.24D-09 4651.6
2.31D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 343 -2575.6723997211 -4.55D-12 4.45D-12 8.24D-09 4664.1
4.86D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 344 -2575.6723997211 -2.73D-12 2.16D-11 8.24D-09 4676.7
2.48D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 345 -2575.6723997210 3.91D-11 1.32D-10 8.24D-09 4689.2
1.53D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 346 -2575.6723997210 -2.82D-11 1.22D-10 8.24D-09 4701.8
1.42D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 347 -2575.6723997211 -2.86D-11 2.84D-11 8.24D-09 4714.3
3.05D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 348 -2575.6723997210 3.96D-11 1.75D-11 8.24D-09 4726.9
1.84D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 349 -2575.6723997211 -1.41D-11 5.51D-12 8.24D-09 4739.4
6.34D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 350 -2575.6723997210 6.37D-12 3.40D-11 8.24D-09 4751.9
3.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 351 -2575.6723997210 3.18D-12 2.18D-10 8.24D-09 4764.3
2.54D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 352 -2575.6723997211 -3.05D-11 1.91D-10 8.24D-09 4776.8
2.23D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 353 -2575.6723997211 1.14D-11 1.35D-11 8.24D-09 4789.5
1.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 354 -2575.6723997210 6.09D-11 3.21D-11 8.24D-09 4802.0
3.30D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 355 -2575.6723997211 -7.23D-11 2.64D-11 8.24D-09 4814.5
2.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 356 -2575.6723997211 2.09D-11 5.51D-11 8.24D-09 4827.2
6.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 357 -2575.6723997210 9.09D-13 4.54D-11 8.24D-09 4839.7
5.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 358 -2575.6723997210 1.18D-11 4.05D-12 8.24D-09 4852.2
4.33D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 359 -2575.6723997211 -1.41D-11 9.89D-12 8.24D-09 4864.8
1.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 360 -2575.6723997211 -2.00D-11 3.98D-11 8.24D-09 4877.4
4.50D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 361 -2575.6723997210 3.68D-11 4.87D-11 8.24D-09 4889.8
5.65D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 362 -2575.6723997211 -2.86D-11 1.46D-11 8.24D-09 4902.3
1.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 363 -2575.6723997210 2.50D-11 2.58D-11 8.24D-09 4914.9
2.99D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 364 -2575.6723997211 -3.41D-11 1.64D-10 8.24D-09 4927.8
1.91D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 365 -2575.6723997211 1.64D-11 1.45D-10 8.24D-09 4940.4
1.69D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 366 -2575.6723997210 9.09D-12 1.47D-11 8.24D-09 4953.0
1.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 367 -2575.6723997211 -4.23D-11 3.57D-11 8.24D-09 4965.5
3.71D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 368 -2575.6723997210 7.50D-11 3.42D-11 8.24D-09 4978.1
3.77D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 369 -2575.6723997210 -1.46D-11 8.27D-11 8.24D-09 4990.7
9.63D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 370 -2575.6723997211 -2.32D-11 6.90D-11 8.24D-09 5003.3
8.02D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 371 -2575.6723997211 -4.09D-12 6.47D-13 8.24D-09 5015.7
7.51D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 372 -2575.6723997211 4.55D-12 4.43D-12 8.24D-09 5028.3
5.16D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 373 -2575.6723997211 -7.28D-12 2.86D-11 8.24D-09 5041.9
3.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 374 -2575.6723997211 3.18D-12 1.85D-10 8.24D-09 5054.4
2.16D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 375 -2575.6723997210 1.14D-11 1.60D-10 8.24D-09 5067.0
1.86D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 376 -2575.6723997211 -7.28D-12 6.92D-13 8.24D-09 5079.6
7.13D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 377 -2575.6723997210 1.14D-11 2.04D-11 8.24D-09 5092.1
2.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 378 -2575.6723997210 -4.09D-12 2.01D-11 8.24D-09 5104.6
2.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 379 -2575.6723997211 -7.28D-12 1.86D-11 8.24D-09 5117.1
2.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 380 -2575.6723997211 -2.91D-11 1.08D-10 8.24D-09 5129.7
1.25D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 381 -2575.6723997210 4.68D-11 1.06D-10 8.24D-09 5142.2
1.24D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 382 -2575.6723997210 -1.41D-11 1.56D-11 8.24D-09 5154.7
1.77D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 383 -2575.6723997210 0.00D+00 6.41D-12 8.24D-09 5167.3
7.46D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 384 -2575.6723997211 -8.64D-12 4.14D-11 8.24D-09 5179.8
4.82D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 385 -2575.6723997211 6.37D-12 3.94D-11 8.24D-09 5192.6
4.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 386 -2575.6723997211 -1.32D-11 2.62D-11 8.24D-09 5205.1
3.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 387 -2575.6723997211 7.28D-12 1.69D-10 8.24D-09 5217.6
1.97D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 388 -2575.6723997211 -1.82D-12 1.48D-10 8.24D-09 5230.2
1.72D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 389 -2575.6723997211 -7.73D-12 1.18D-12 8.24D-09 5242.7
1.38D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 390 -2575.6723997211 2.73D-12 5.66D-13 8.24D-09 5255.2
6.43D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 391 -2575.6723997211 1.00D-11 3.33D-12 8.24D-09 5267.7
3.86D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 392 -2575.6723997211 2.73D-12 2.16D-11 8.24D-09 5280.2
2.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 393 -2575.6723997211 -8.19D-12 1.37D-10 8.24D-09 5292.7
1.60D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 394 -2575.6723997211 5.00D-12 1.20D-10 8.24D-09 5305.3
1.40D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 395 -2575.6723997210 6.82D-12 4.13D-12 8.24D-09 5317.9
4.33D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 396 -2575.6723997211 -2.64D-11 1.06D-11 8.24D-09 5330.4
1.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 397 -2575.6723997210 5.18D-11 4.34D-11 8.24D-09 5343.0
4.92D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 398 -2575.6723997211 -3.32D-11 5.77D-11 8.24D-09 5355.5
6.69D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 399 -2575.6723997211 4.09D-12 2.31D-11 8.24D-09 5368.1
2.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 400 -2575.6723997210 8.64D-12 7.56D-12 8.24D-09 5380.6
8.64D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 401 -2575.6723997211 -1.36D-11 4.54D-11 8.24D-09 5393.1
5.28D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 402 -2575.6723997210 1.09D-11 4.37D-11 8.24D-09 5405.7
5.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 403 -2575.6723997211 -6.82D-12 9.51D-12 8.24D-09 5418.3
9.84D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 404 -2575.6723997211 -3.32D-11 2.54D-11 8.24D-09 5430.8
2.68D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 405 -2575.6723997210 5.50D-11 2.72D-11 8.24D-09 5443.3
3.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 406 -2575.6723997211 -2.14D-11 8.95D-11 8.24D-09 5456.2
1.04D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 407 -2575.6723997210 1.00D-11 8.00D-11 8.24D-09 5468.8
9.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 408 -2575.6723997210 2.73D-12 3.19D-12 8.24D-09 5481.3
3.30D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 409 -2575.6723997210 -1.09D-11 1.36D-11 8.24D-09 5493.8
1.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 410 -2575.6723997211 -2.36D-11 7.64D-11 8.24D-09 5506.4
8.84D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 411 -2575.6723997210 3.23D-11 7.59D-11 8.24D-09 5518.9
8.84D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 412 -2575.6723997210 5.00D-12 3.36D-11 8.24D-09 5531.4
3.72D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 413 -2575.6723997211 -2.55D-11 1.97D-11 8.24D-09 5544.0
2.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 414 -2575.6723997211 1.00D-11 1.56D-11 8.24D-09 5556.5
1.81D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 415 -2575.6723997211 -1.14D-11 1.00D-10 8.24D-09 5569.0
1.17D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 416 -2575.6723997211 3.18D-12 8.87D-11 8.24D-09 5581.5
1.03D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 417 -2575.6723997211 5.46D-12 5.05D-12 8.24D-09 5594.0
5.38D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 418 -2575.6723997210 6.37D-12 1.23D-11 8.24D-09 5607.2
1.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 419 -2575.6723997211 -3.55D-11 5.13D-11 8.24D-09 5619.8
5.83D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 420 -2575.6723997210 3.91D-11 6.38D-11 8.24D-09 5632.3
7.41D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 421 -2575.6723997210 8.64D-12 2.20D-11 8.24D-09 5644.8
2.55D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 422 -2575.6723997211 -1.82D-11 1.29D-11 8.24D-09 5657.4
1.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 423 -2575.6723997211 -6.82D-12 8.27D-11 8.24D-09 5669.9
9.63D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 424 -2575.6723997211 -2.27D-12 7.26D-11 8.24D-09 5682.5
8.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 425 -2575.6723997211 5.00D-12 5.37D-12 8.24D-09 5695.0
5.53D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 426 -2575.6723997211 -2.73D-12 1.26D-11 8.24D-09 5707.5
1.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 427 -2575.6723997210 3.37D-11 3.37D-11 8.24D-09 5720.0
3.56D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 428 -2575.6723997211 -5.50D-11 3.63D-11 8.24D-09 5732.9
4.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 429 -2575.6723997211 1.50D-11 8.46D-11 8.24D-09 5745.4
9.83D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 430 -2575.6723997210 3.18D-11 6.97D-11 8.24D-09 5758.0
8.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 431 -2575.6723997211 -1.91D-11 1.08D-12 8.24D-09 5770.7
1.25D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 432 -2575.6723997210 4.55D-12 1.65D-11 8.24D-09 5783.3
1.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 433 -2575.6723997211 -5.91D-12 1.04D-10 8.24D-09 5796.1
1.21D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 434 -2575.6723997210 8.19D-12 8.90D-11 8.24D-09 5808.6
1.04D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 435 -2575.6723997210 -4.55D-13 2.21D-12 8.24D-09 5821.5
2.26D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 436 -2575.6723997211 -1.00D-11 1.15D-11 8.24D-09 5834.1
1.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 437 -2575.6723997211 -2.27D-11 6.73D-11 8.24D-09 5846.6
7.81D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 438 -2575.6723997211 2.59D-11 6.71D-11 8.24D-09 5859.2
7.82D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 439 -2575.6723997210 1.46D-11 2.26D-11 8.24D-09 5871.7
2.47D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 440 -2575.6723997211 -3.50D-11 6.27D-11 8.24D-09 5884.2
6.98D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 441 -2575.6723997210 5.68D-11 8.03D-11 8.24D-09 5896.8
9.28D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 442 -2575.6723997210 -1.91D-11 3.62D-11 8.24D-09 5909.4
4.21D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 443 -2575.6723997211 -1.68D-11 1.35D-11 8.24D-09 5921.9
1.57D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 444 -2575.6723997211 0.00D+00 8.68D-11 8.24D-09 5934.4
1.01D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 445 -2575.6723997211 -8.19D-12 7.38D-11 8.24D-09 5974.5
8.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 446 -2575.6723997211 3.18D-12 2.26D-12 8.24D-09 5987.0
2.32D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 447 -2575.6723997211 0.00D+00 1.49D-11 8.24D-09 5999.6
1.71D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 448 -2575.6723997211 6.82D-12 9.10D-11 8.24D-09 6012.3
1.06D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 449 -2575.6723997211 -2.18D-11 8.41D-11 8.24D-09 6024.8
9.80D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 450 -2575.6723997211 2.73D-12 1.84D-11 8.24D-09 6037.4
1.94D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 451 -2575.6723997210 6.09D-11 4.58D-11 8.24D-09 6050.0
4.88D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 452 -2575.6723997211 -5.96D-11 5.20D-11 8.24D-09 6062.6
5.88D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 453 -2575.6723997211 2.27D-12 2.18D-11 8.24D-09 6075.2
2.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 454 -2575.6723997210 2.23D-11 1.34D-11 8.24D-09 6087.7
1.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 455 -2575.6723997211 -1.00D-11 8.65D-11 8.24D-09 6100.2
1.01D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 456 -2575.6723997211 9.09D-13 7.39D-11 8.24D-09 6113.7
8.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 457 -2575.6723997211 -3.64D-12 9.47D-13 8.24D-09 6126.3
1.08D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 458 -2575.6723997211 4.09D-12 1.39D-12 8.24D-09 6138.9
1.52D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 459 -2575.6723997211 -9.09D-13 6.66D-12 8.24D-09 6151.5
7.64D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 460 -2575.6723997211 1.36D-12 4.06D-11 8.24D-09 6164.0
4.71D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 461 -2575.6723997211 4.55D-13 3.61D-11 8.24D-09 6176.5
4.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 462 -2575.6723997211 -1.55D-11 1.19D-11 8.24D-09 6189.1
1.33D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 463 -2575.6723997210 4.09D-11 6.36D-11 8.24D-09 6201.7
7.35D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 464 -2575.6723997210 -1.96D-11 6.86D-11 8.24D-09 6214.2
7.98D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 465 -2575.6723997211 -1.41D-11 1.38D-11 8.24D-09 6226.7
1.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 466 -2575.6723997211 2.27D-12 1.63D-11 8.24D-09 6239.3
1.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 467 -2575.6723997211 -4.55D-13 1.05D-10 8.24D-09 6251.8
1.22D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 468 -2575.6723997210 1.36D-11 9.12D-11 8.24D-09 6264.4
1.06D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 469 -2575.6723997211 -9.55D-12 3.53D-12 8.24D-09 6276.9
3.69D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 470 -2575.6723997211 -4.09D-12 1.57D-11 8.24D-09 6289.5
1.77D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 471 -2575.6723997211 -1.73D-11 8.98D-11 8.24D-09 6302.0
1.04D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 472 -2575.6723997210 3.18D-11 9.01D-11 8.24D-09 6314.5
1.05D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 473 -2575.6723997210 1.00D-11 3.26D-11 8.24D-09 6327.1
3.58D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 474 -2575.6723997211 -3.96D-11 2.09D-11 8.24D-09 6339.7
2.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 475 -2575.6723997211 1.50D-11 1.71D-11 8.24D-09 6352.2
1.99D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 476 -2575.6723997211 -1.14D-11 1.10D-10 8.24D-09 6364.8
1.28D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 477 -2575.6723997211 -1.50D-11 9.49D-11 8.24D-09 6377.4
1.11D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 478 -2575.6723997211 3.41D-11 4.57D-12 8.24D-09 6390.0
4.66D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 479 -2575.6723997211 -2.91D-11 1.19D-11 8.24D-09 6405.8
1.25D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 480 -2575.6723997210 5.82D-11 4.15D-11 8.24D-09 6418.3
4.61D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 481 -2575.6723997211 -5.32D-11 5.57D-11 8.24D-09 6430.9
6.42D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 482 -2575.6723997211 2.41D-11 2.54D-11 8.24D-09 6443.4
2.96D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 483 -2575.6723997211 -1.18D-11 2.41D-12 8.24D-09 6456.0
2.46D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 484 -2575.6723997211 -8.64D-12 5.95D-12 8.24D-09 6468.6
6.13D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 485 -2575.6723997211 2.09D-11 1.73D-11 8.24D-09 6481.0
1.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 486 -2575.6723997211 -5.18D-11 7.60D-11 8.24D-09 6493.6
8.66D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 487 -2575.6723997210 7.37D-11 9.22D-11 8.24D-09 6506.1
1.07D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 488 -2575.6723997210 -1.00D-11 3.42D-11 8.24D-09 6518.6
3.96D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 489 -2575.6723997211 -1.36D-11 1.57D-11 8.24D-09 6531.2
1.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 490 -2575.6723997211 -7.28D-12 1.02D-10 8.24D-09 6543.7
1.18D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 491 -2575.6723997210 1.77D-11 8.88D-11 8.24D-09 6556.3
1.03D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 492 -2575.6723997211 -1.05D-11 2.51D-12 8.24D-09 6568.8
2.66D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 493 -2575.6723997210 1.32D-11 1.66D-11 8.24D-09 6581.3
1.91D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 494 -2575.6723997211 -3.87D-11 1.03D-10 8.24D-09 6593.9
1.19D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 495 -2575.6723997211 2.00D-11 9.12D-11 8.24D-09 6606.4
1.06D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 496 -2575.6723997210 3.23D-11 1.83D-11 8.24D-09 6619.0
1.94D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 497 -2575.6723997211 -5.41D-11 6.53D-11 8.24D-09 6631.7
7.22D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 498 -2575.6723997210 6.91D-11 8.21D-11 8.24D-09 6644.3
9.49D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 499 -2575.6723997210 -2.23D-11 3.62D-11 8.24D-09 6656.8
4.21D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 500 -2575.6723997211 -2.91D-11 1.22D-11 8.24D-09 6669.4
1.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 501 -2575.6723997211 4.09D-12 8.14D-12 8.24D-09 6682.0
9.31D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 502 -2575.6723997211 -1.27D-11 4.90D-11 8.24D-09 6694.7
5.69D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 503 -2575.6723997210 2.23D-11 4.81D-11 8.24D-09 6707.3
5.60D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 504 -2575.6723997211 -2.14D-11 1.30D-11 8.24D-09 6719.9
1.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 505 -2575.6723997211 -2.09D-11 3.17D-11 8.24D-09 6732.4
3.45D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 506 -2575.6723997210 5.32D-11 4.03D-11 8.24D-09 6744.9
4.62D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 507 -2575.6723997210 -6.37D-12 7.28D-11 8.24D-09 6757.3
8.44D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 508 -2575.6723997211 -1.68D-11 5.39D-11 8.24D-09 6769.9
6.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 509 -2575.6723997211 3.18D-12 2.19D-12 8.24D-09 6782.6
2.54D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 510 -2575.6723997211 2.73D-12 1.73D-11 8.24D-09 6795.2
2.02D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 511 -2575.6723997210 1.55D-11 1.12D-10 8.24D-09 6807.7
1.30D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 512 -2575.6723997210 -8.64D-12 9.74D-11 8.24D-09 6820.4
1.14D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 513 -2575.6723997211 -6.37D-12 2.57D-12 8.24D-09 6832.9
2.63D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 514 -2575.6723997211 -2.59D-11 9.89D-12 8.24D-09 6845.5
1.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 515 -2575.6723997210 4.05D-11 5.27D-11 8.24D-09 6858.0
6.09D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 516 -2575.6723997211 -1.46D-11 5.52D-11 8.24D-09 6870.6
6.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 517 -2575.6723997211 -1.18D-11 3.05D-11 8.24D-09 6883.1
3.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 518 -2575.6723997210 1.68D-11 1.58D-11 8.24D-09 6895.6
1.62D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 519 -2575.6723997211 -1.73D-11 1.38D-10 8.24D-09 6908.2
1.61D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 520 -2575.6723997210 2.00D-11 1.22D-10 8.24D-09 6920.8
1.42D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 521 -2575.6723997211 -1.14D-11 1.24D-11 8.24D-09 6933.4
1.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 522 -2575.6723997211 -4.05D-11 3.34D-11 8.24D-09 6946.0
3.57D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 523 -2575.6723997210 5.64D-11 3.82D-11 8.24D-09 6958.6
4.33D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 524 -2575.6723997211 -1.23D-11 8.48D-11 8.24D-09 6971.1
9.85D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 525 -2575.6723997211 -7.28D-12 6.55D-11 8.24D-09 6983.7
7.60D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 526 -2575.6723997211 9.09D-12 4.38D-12 8.24D-09 6996.3
5.02D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 527 -2575.6723997211 -5.46D-12 1.51D-11 8.24D-09 7008.8
1.74D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 528 -2575.6723997210 1.73D-11 9.30D-11 8.24D-09 7021.3
1.08D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 529 -2575.6723997210 -3.18D-12 8.54D-11 8.24D-09 7033.8
9.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 530 -2575.6723997211 -2.64D-11 1.87D-11 8.24D-09 7046.4
2.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 531 -2575.6723997210 5.68D-11 5.73D-11 8.24D-09 7059.0
6.36D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 532 -2575.6723997211 -7.46D-11 7.49D-11 8.24D-09 7071.6
8.64D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 533 -2575.6723997211 1.82D-11 3.57D-11 8.24D-09 7084.2
4.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 534 -2575.6723997211 1.05D-11 1.78D-11 8.24D-09 7096.8
2.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 535 -2575.6723997211 5.91D-12 1.14D-10 8.24D-09 7109.3
1.33D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 536 -2575.6723997211 -8.64D-12 1.00D-10 8.24D-09 7121.9
1.17D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 537 -2575.6723997211 3.18D-12 5.81D-12 8.24D-09 7134.5
6.08D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 538 -2575.6723997211 -1.23D-11 1.50D-11 8.24D-09 7147.0
1.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 539 -2575.6723997210 4.68D-11 6.06D-11 8.24D-09 7159.6
6.85D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 540 -2575.6723997211 -7.55D-11 7.47D-11 8.24D-09 7175.7
8.66D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 541 -2575.6723997211 3.05D-11 2.75D-11 8.24D-09 7188.2
3.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 542 -2575.6723997210 2.18D-11 4.56D-12 8.24D-09 7200.8
5.03D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 543 -2575.6723997210 -1.36D-12 2.32D-11 8.24D-09 7213.4
2.67D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 544 -2575.6723997211 -4.32D-11 1.44D-10 8.24D-09 7225.8
1.67D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 545 -2575.6723997211 2.96D-11 1.31D-10 8.24D-09 7238.3
1.53D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 546 -2575.6723997210 3.91D-11 2.62D-11 8.24D-09 7250.9
2.79D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 547 -2575.6723997211 -5.18D-11 1.75D-11 8.24D-09 7263.4
1.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 548 -2575.6723997211 1.00D-11 2.05D-12 8.24D-09 7276.0
2.16D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 549 -2575.6723997211 8.64D-12 7.69D-12 8.24D-09 7288.6
8.63D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 550 -2575.6723997211 -4.55D-13 4.26D-11 8.24D-09 7301.2
4.93D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 551 -2575.6723997211 -2.18D-11 4.54D-11 8.24D-09 7313.7
5.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 552 -2575.6723997211 7.28D-12 1.90D-11 8.24D-09 7326.3
2.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 553 -2575.6723997210 5.68D-11 4.90D-11 8.24D-09 7339.0
5.43D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 554 -2575.6723997211 -5.82D-11 6.34D-11 8.24D-09 7351.6
7.32D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 555 -2575.6723997211 1.41D-11 2.90D-11 8.24D-09 7364.1
3.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 556 -2575.6723997211 -5.46D-12 6.43D-12 8.24D-09 7376.8
7.49D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 557 -2575.6723997211 2.27D-12 4.15D-11 8.24D-09 7389.4
4.84D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 558 -2575.6723997210 1.46D-11 3.90D-11 8.24D-09 7401.9
4.55D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 559 -2575.6723997211 -1.55D-11 2.29D-11 8.24D-09 7414.5
2.67D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 560 -2575.6723997211 1.09D-11 1.48D-10 8.24D-09 7427.0
1.73D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 561 -2575.6723997211 -1.27D-11 1.28D-10 8.24D-09 7439.5
1.49D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 562 -2575.6723997211 1.09D-11 1.66D-12 8.24D-09 7452.1
1.72D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 563 -2575.6723997211 -1.50D-11 5.13D-12 8.24D-09 7464.5
5.60D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 564 -2575.6723997211 6.82D-12 2.47D-11 8.24D-09 7477.1
2.84D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 565 -2575.6723997211 -3.27D-11 1.51D-10 8.24D-09 7489.7
1.75D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 566 -2575.6723997210 5.41D-11 1.40D-10 8.24D-09 7502.2
1.63D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 567 -2575.6723997211 -2.77D-11 1.24D-11 8.24D-09 7514.8
1.38D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 568 -2575.6723997211 3.18D-12 5.28D-12 8.24D-09 7527.3
6.15D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 569 -2575.6723997211 4.09D-12 3.39D-11 8.24D-09 7539.9
3.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 570 -2575.6723997211 -4.55D-12 2.19D-10 8.24D-09 7552.4
2.55D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 571 -2575.6723997211 -3.18D-12 1.90D-10 8.24D-09 7564.9
2.21D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 572 -2575.6723997211 -2.73D-12 4.63D-12 8.24D-09 7577.4
4.73D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 573 -2575.6723997211 2.09D-11 1.10D-11 8.24D-09 7590.0
1.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 574 -2575.6723997211 -4.55D-11 2.76D-11 8.24D-09 7602.6
2.86D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 575 -2575.6723997210 5.05D-11 2.50D-11 8.24D-09 7615.2
2.73D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 576 -2575.6723997211 -2.23D-11 6.97D-11 8.24D-09 7627.6
8.12D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 577 -2575.6723997211 4.09D-12 6.16D-11 8.24D-09 7640.3
7.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 578 -2575.6723997211 1.18D-11 2.11D-12 8.24D-09 7652.9
2.22D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 579 -2575.6723997211 -6.37D-12 4.91D-12 8.24D-09 7665.4
5.13D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 580 -2575.6723997211 -1.77D-11 1.70D-11 8.24D-09 7678.0
1.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 581 -2575.6723997210 2.73D-11 8.95D-11 8.24D-09 7690.6
1.03D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 582 -2575.6723997211 -2.09D-11 9.80D-11 8.24D-09 7703.1
1.14D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 583 -2575.6723997211 -1.27D-11 2.31D-11 8.24D-09 7716.5
2.66D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 584 -2575.6723997211 1.14D-11 9.26D-12 8.24D-09 7729.0
1.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 585 -2575.6723997210 2.32D-11 5.94D-11 8.24D-09 7741.5
6.92D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 586 -2575.6723997211 -1.46D-11 5.05D-11 8.24D-09 7754.1
5.88D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 587 -2575.6723997211 0.00D+00 3.80D-12 8.24D-09 7767.9
3.88D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 588 -2575.6723997211 -2.27D-11 9.99D-12 8.24D-09 7780.5
1.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 589 -2575.6723997210 5.23D-11 3.55D-11 8.24D-09 7793.1
3.95D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 590 -2575.6723997211 -3.23D-11 4.75D-11 8.24D-09 7806.2
5.49D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 591 -2575.6723997211 -1.27D-11 2.43D-11 8.24D-09 7818.9
2.82D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 592 -2575.6723997211 1.05D-11 2.12D-11 8.24D-09 7831.5
2.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 593 -2575.6723997211 -1.05D-11 1.36D-10 8.24D-09 7844.0
1.58D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 594 -2575.6723997211 2.55D-11 1.19D-10 8.24D-09 7856.6
1.39D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 595 -2575.6723997211 -9.09D-12 1.03D-11 8.24D-09 7869.2
1.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 596 -2575.6723997211 -3.77D-11 2.67D-11 8.24D-09 7881.9
2.82D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 597 -2575.6723997210 5.32D-11 2.92D-11 8.24D-09 7894.4
3.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 598 -2575.6723997211 -1.96D-11 9.76D-11 8.24D-09 7907.1
1.14D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 599 -2575.6723997211 6.82D-12 8.66D-11 8.24D-09 7919.7
1.01D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 600 -2575.6723997211 1.82D-12 2.40D-12 8.24D-09 7932.3
2.54D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 601 -2575.6723997211 -7.28D-12 8.06D-12 8.24D-09 7944.8
8.95D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 602 -2575.6723997211 -1.59D-11 4.24D-11 8.24D-09 7958.7
4.89D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 603 -2575.6723997211 1.09D-11 4.13D-11 8.24D-09 7971.3
4.81D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 604 -2575.6723997211 4.55D-13 2.42D-11 8.24D-09 7983.8
2.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 605 -2575.6723997211 -3.05D-11 1.07D-10 8.24D-09 7996.6
1.22D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 606 -2575.6723997210 6.32D-11 1.19D-10 8.24D-09 8009.2
1.39D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 607 -2575.6723997211 -2.05D-11 3.22D-11 8.24D-09 8021.9
3.71D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 608 -2575.6723997211 -3.18D-12 4.86D-12 8.24D-09 8034.5
5.53D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 609 -2575.6723997211 -6.82D-12 2.87D-11 8.24D-09 8047.1
3.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 610 -2575.6723997211 1.59D-11 1.83D-10 8.24D-09 8059.7
2.13D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 611 -2575.6723997211 -1.91D-11 1.62D-10 8.24D-09 8072.2
1.89D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 612 -2575.6723997211 -1.27D-11 1.65D-11 8.24D-09 8085.0
1.71D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 613 -2575.6723997210 7.23D-11 4.12D-11 8.24D-09 8097.5
4.33D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 614 -2575.6723997211 -8.28D-11 4.23D-11 8.24D-09 8110.1
4.72D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 615 -2575.6723997211 2.32D-11 1.02D-10 8.24D-09 8122.6
1.18D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 616 -2575.6723997210 3.05D-11 8.30D-11 8.24D-09 8135.2
9.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 617 -2575.6723997211 -3.59D-11 3.09D-13 8.24D-09 8147.8
3.17D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 618 -2575.6723997211 -1.82D-12 5.04D-12 8.24D-09 8160.4
5.86D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 619 -2575.6723997211 3.64D-12 3.21D-11 8.24D-09 8173.0
3.74D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 620 -2575.6723997211 9.09D-13 2.07D-10 8.24D-09 8185.5
2.42D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 621 -2575.6723997211 4.55D-12 1.80D-10 8.24D-09 8198.0
2.10D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 622 -2575.6723997211 -1.32D-11 6.47D-12 8.24D-09 8210.7
6.59D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 623 -2575.6723997210 5.28D-11 1.56D-11 8.24D-09 8223.2
1.60D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 624 -2575.6723997211 -6.50D-11 4.04D-11 8.24D-09 8235.8
4.23D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 625 -2575.6723997210 6.73D-11 3.94D-11 8.24D-09 8248.2
4.38D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 626 -2575.6723997211 -3.37D-11 9.85D-11 8.24D-09 8260.8
1.15D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 627 -2575.6723997211 -2.18D-11 8.14D-11 8.24D-09 8273.4
9.47D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 628 -2575.6723997211 1.96D-11 4.43D-12 8.24D-09 8286.0
4.96D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 629 -2575.6723997211 -1.36D-11 2.08D-11 8.24D-09 8298.5
2.40D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 630 -2575.6723997211 2.32D-11 1.29D-10 8.24D-09 8311.1
1.50D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 631 -2575.6723997211 -1.23D-11 1.16D-10 8.24D-09 8323.8
1.35D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 632 -2575.6723997211 -2.64D-11 2.19D-11 8.24D-09 8336.4
2.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 633 -2575.6723997210 7.59D-11 6.36D-11 8.24D-09 8348.9
6.95D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 634 -2575.6723997211 -1.03D-10 8.02D-11 8.24D-09 8361.5
9.20D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 635 -2575.6723997211 4.68D-11 3.41D-11 8.24D-09 8374.1
3.97D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 636 -2575.6723997211 6.37D-12 1.90D-11 8.24D-09 8386.7
2.21D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 637 -2575.6723997211 -1.09D-11 1.22D-10 8.24D-09 8399.2
1.42D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 638 -2575.6723997211 -4.09D-12 1.08D-10 8.24D-09 8411.7
1.26D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 639 -2575.6723997211 9.55D-12 4.56D-12 8.24D-09 8425.5
4.75D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 640 -2575.6723997210 2.14D-11 1.15D-11 8.24D-09 8439.3
1.21D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 641 -2575.6723997211 -6.32D-11 4.31D-11 8.24D-09 8451.9
4.84D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 642 -2575.6723997211 5.00D-11 5.60D-11 8.24D-09 8464.5
6.48D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 643 -2575.6723997211 -6.37D-12 1.97D-11 8.24D-09 8476.9
2.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 644 -2575.6723997211 0.00D+00 2.82D-11 8.24D-09 8489.5
3.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 645 -2575.6723997211 -6.82D-12 1.82D-10 8.24D-09 8502.0
2.12D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 646 -2575.6723997211 -5.00D-12 1.57D-10 8.24D-09 8514.7
1.83D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 647 -2575.6723997211 1.50D-11 5.49D-12 8.24D-09 8527.4
5.60D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 648 -2575.6723997211 -2.00D-11 1.38D-11 8.24D-09 8540.0
1.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 649 -2575.6723997210 4.73D-11 4.22D-11 8.24D-09 8552.6
4.59D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 650 -2575.6723997211 -5.82D-11 5.33D-11 8.24D-09 8565.4
6.11D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 651 -2575.6723997211 2.64D-11 2.52D-11 8.24D-09 8578.0
2.93D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 652 -2575.6723997211 -1.36D-12 2.68D-12 8.24D-09 8590.6
3.08D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 653 -2575.6723997211 1.18D-11 1.63D-11 8.24D-09 8603.2
1.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 654 -2575.6723997211 -1.50D-11 1.04D-10 8.24D-09 8615.7
1.22D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 655 -2575.6723997211 5.00D-12 9.00D-11 8.24D-09 8629.7
1.05D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 656 -2575.6723997211 -1.32D-11 7.52D-12 8.24D-09 8642.2
7.73D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 657 -2575.6723997210 3.73D-11 2.34D-11 8.24D-09 8654.7
2.55D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 658 -2575.6723997211 -5.73D-11 1.10D-10 8.24D-09 8667.3
1.26D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 659 -2575.6723997210 5.96D-11 1.30D-10 8.24D-09 8679.9
1.51D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 660 -2575.6723997211 -2.09D-11 4.00D-11 8.24D-09 8692.4
4.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 661 -2575.6723997211 -8.19D-12 8.90D-12 8.24D-09 8705.0
1.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 662 -2575.6723997211 1.82D-12 5.74D-11 8.24D-09 8717.5
6.69D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 663 -2575.6723997211 -5.00D-12 4.58D-11 8.24D-09 8730.2
5.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 664 -2575.6723997211 -5.91D-12 3.05D-12 8.24D-09 8742.9
3.40D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 665 -2575.6723997211 6.37D-12 1.21D-11 8.24D-09 8755.5
1.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 666 -2575.6723997210 2.64D-11 7.03D-11 8.24D-09 8768.1
8.16D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 667 -2575.6723997211 -4.00D-11 6.84D-11 8.24D-09 8780.7
7.97D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 668 -2575.6723997211 -4.55D-12 1.89D-11 8.24D-09 8793.3
2.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 669 -2575.6723997210 5.28D-11 5.18D-11 8.24D-09 8806.0
5.77D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 670 -2575.6723997211 -6.18D-11 6.70D-11 8.24D-09 8818.6
7.74D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 671 -2575.6723997211 3.00D-11 2.50D-11 8.24D-09 8831.2
2.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 672 -2575.6723997211 -4.55D-12 3.13D-11 8.24D-09 8843.8
3.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 673 -2575.6723997211 -9.09D-13 2.02D-10 8.24D-09 8856.3
2.35D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 674 -2575.6723997211 6.37D-12 1.75D-10 8.24D-09 8868.9
2.04D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 675 -2575.6723997211 -1.68D-11 7.36D-12 8.24D-09 8881.5
7.55D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 676 -2575.6723997210 4.27D-11 1.96D-11 8.24D-09 8894.1
2.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 677 -2575.6723997211 -5.59D-11 7.43D-11 8.24D-09 8906.7
8.34D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 678 -2575.6723997210 6.87D-11 9.59D-11 8.24D-09 8919.6
1.11D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 679 -2575.6723997211 -2.32D-11 4.17D-11 8.24D-09 8933.3
4.85D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 680 -2575.6723997211 -1.36D-11 9.85D-13 8.24D-09 8945.9
1.15D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 681 -2575.6723997211 7.28D-12 2.06D-11 8.24D-09 8958.4
2.40D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 682 -2575.6723997211 -9.09D-12 1.35D-10 8.24D-09 8970.9
1.57D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 683 -2575.6723997211 -3.64D-12 1.15D-10 8.24D-09 8983.4
1.34D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 684 -2575.6723997211 -4.55D-12 1.62D-11 8.24D-09 8996.0
1.60D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 685 -2575.6723997211 9.09D-12 5.47D-12 8.24D-09 9008.5
5.95D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 686 -2575.6723997211 -2.46D-11 2.56D-11 8.24D-09 9021.1
2.93D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 687 -2575.6723997210 5.55D-11 1.55D-10 8.24D-09 9033.7
1.80D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 688 -2575.6723997211 -4.68D-11 1.45D-10 8.24D-09 9046.2
1.68D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 689 -2575.6723997211 8.19D-12 1.51D-11 8.24D-09 9058.8
1.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 690 -2575.6723997211 -4.55D-13 6.17D-12 8.24D-09 9071.4
7.16D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 691 -2575.6723997211 8.64D-12 3.93D-11 8.24D-09 9084.2
4.57D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 692 -2575.6723997211 -9.55D-12 2.53D-10 8.24D-09 9096.8
2.95D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 693 -2575.6723997211 7.28D-12 2.20D-10 8.24D-09 9109.5
2.56D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 694 -2575.6723997211 -2.46D-11 8.43D-12 8.24D-09 9122.4
8.60D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 695 -2575.6723997210 5.55D-11 2.00D-11 8.24D-09 9135.0
2.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 696 -2575.6723997211 -9.46D-11 4.83D-11 8.24D-09 9148.0
4.95D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 697 -2575.6723997210 1.03D-10 3.70D-11 8.24D-09 9160.7
3.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 698 -2575.6723997211 -4.05D-11 6.54D-11 8.24D-09 9173.3
7.62D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 699 -2575.6723997211 2.27D-12 5.65D-11 8.24D-09 9185.9
6.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 700 -2575.6723997211 -4.09D-12 8.77D-13 8.24D-09 9198.7
9.76D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 701 -2575.6723997211 -2.73D-12 4.47D-12 8.24D-09 9211.7
4.57D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 702 -2575.6723997211 -6.37D-12 2.26D-11 8.24D-09 9224.4
2.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 703 -2575.6723997211 1.82D-12 1.45D-10 8.24D-09 9237.2
1.69D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 704 -2575.6723997211 1.50D-11 1.27D-10 8.24D-09 9249.9
1.47D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 705 -2575.6723997211 -1.86D-11 9.08D-12 8.24D-09 9262.5
9.26D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 706 -2575.6723997211 -3.23D-11 2.15D-11 8.24D-09 9275.1
2.19D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 707 -2575.6723997211 6.37D-11 1.56D-11 8.24D-09 9287.6
1.60D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 708 -2575.6723997211 -8.19D-12 1.09D-11 8.24D-09 9300.2
1.27D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 709 -2575.6723997211 -1.41D-11 7.03D-11 8.24D-09 9313.1
8.19D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 710 -2575.6723997211 1.36D-12 6.36D-11 8.24D-09 9325.7
7.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 711 -2575.6723997211 1.36D-11 2.73D-12 8.24D-09 9338.2
2.81D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 712 -2575.6723997211 -8.64D-12 1.62D-11 8.24D-09 9350.8
1.85D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 713 -2575.6723997211 -2.73D-11 9.74D-11 8.24D-09 9363.4
1.13D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 714 -2575.6723997211 4.50D-11 9.29D-11 8.24D-09 9375.9
1.08D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 715 -2575.6723997210 6.37D-12 2.51D-11 8.24D-09 9388.5
2.73D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 716 -2575.6723997211 -6.64D-11 7.06D-11 8.24D-09 9401.0
7.80D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 717 -2575.6723997211 5.59D-11 9.12D-11 8.24D-09 9413.9
1.05D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 718 -2575.6723997211 -1.27D-11 4.36D-11 8.24D-09 9426.6
5.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 719 -2575.6723997211 -2.27D-12 3.09D-12 8.24D-09 9439.2
3.60D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 720 -2575.6723997211 -2.73D-12 4.28D-11 8.24D-09 9452.1
4.99D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 721 -2575.6723997211 -6.37D-12 3.67D-11 8.24D-09 9464.8
4.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 722 -2575.6723997211 1.82D-11 3.00D-12 8.24D-09 9477.6
3.41D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 723 -2575.6723997211 -1.64D-11 1.77D-11 8.24D-09 9490.4
2.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 724 -2575.6723997211 4.55D-13 1.12D-10 8.24D-09 9503.1
1.31D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 725 -2575.6723997211 -1.82D-12 9.97D-11 8.24D-09 9515.8
1.16D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 726 -2575.6723997211 -1.77D-11 1.02D-11 8.24D-09 9528.3
1.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 727 -2575.6723997210 5.55D-11 2.36D-11 8.24D-09 9541.0
2.41D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 728 -2575.6723997211 -5.91D-11 1.74D-11 8.24D-09 9553.7
1.81D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 729 -2575.6723997211 1.77D-11 2.50D-11 8.24D-09 9566.3
2.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 730 -2575.6723997211 1.27D-11 1.60D-10 8.24D-09 9578.9
1.86D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 731 -2575.6723997211 2.73D-12 1.39D-10 8.24D-09 9591.5
1.61D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 732 -2575.6723997211 9.09D-12 1.91D-12 8.24D-09 9604.4
1.96D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 733 -2575.6723997211 -6.37D-12 4.43D-12 8.24D-09 9617.0
4.51D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 734 -2575.6723997211 -2.91D-11 1.08D-11 8.24D-09 9629.6
1.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 735 -2575.6723997210 4.82D-11 3.00D-11 8.24D-09 9642.1
3.20D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 736 -2575.6723997211 -3.37D-11 3.43D-11 8.24D-09 9654.7
3.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 737 -2575.6723997211 5.46D-12 7.35D-11 8.24D-09 9668.2
8.54D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 738 -2575.6723997211 1.86D-11 5.96D-11 8.24D-09 9680.8
6.92D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 739 -2575.6723997211 -1.91D-11 3.94D-12 8.24D-09 9693.6
4.39D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 740 -2575.6723997211 -1.41D-11 1.16D-11 8.24D-09 9706.1
1.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 741 -2575.6723997211 3.00D-11 6.42D-11 8.24D-09 9718.6
7.43D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 742 -2575.6723997211 7.73D-12 6.51D-11 8.24D-09 9731.2
7.58D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 743 -2575.6723997211 -5.55D-11 3.05D-11 8.24D-09 9743.7
3.40D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 744 -2575.6723997211 5.37D-11 1.73D-11 8.24D-09 9756.3
1.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 745 -2575.6723997211 -4.46D-11 1.42D-10 8.24D-09 9768.9
1.65D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 746 -2575.6723997211 3.77D-11 1.25D-10 8.24D-09 9781.4
1.45D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 747 -2575.6723997211 -3.64D-12 1.32D-11 8.24D-09 9794.0
1.38D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 748 -2575.6723997211 -4.64D-11 3.67D-11 8.24D-09 9806.5
3.95D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 749 -2575.6723997210 6.64D-11 4.37D-11 8.24D-09 9819.3
4.99D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 750 -2575.6723997211 -2.23D-11 8.81D-11 8.24D-09 9832.1
1.02D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 751 -2575.6723997211 -9.55D-12 7.10D-11 8.24D-09 9844.6
8.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 752 -2575.6723997211 1.00D-11 2.43D-12 8.24D-09 9857.1
2.77D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 753 -2575.6723997211 -7.73D-12 6.36D-12 8.24D-09 9869.6
7.05D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 754 -2575.6723997211 -1.46D-11 3.34D-11 8.24D-09 9882.2
3.85D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 755 -2575.6723997210 4.55D-11 2.08D-10 8.24D-09 9894.8
2.42D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 756 -2575.6723997211 -2.73D-11 1.87D-10 8.24D-09 9907.5
2.18D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 757 -2575.6723997211 -1.36D-11 1.04D-11 8.24D-09 9920.0
1.15D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 758 -2575.6723997211 1.64D-11 6.85D-12 8.24D-09 9932.7
7.63D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 759 -2575.6723997211 -1.36D-12 3.67D-11 8.24D-09 9945.4
4.24D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 760 -2575.6723997211 -1.05D-11 3.89D-11 8.24D-09 9957.9
4.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 761 -2575.6723997211 -2.05D-11 6.13D-11 8.24D-09 9970.5
7.12D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 762 -2575.6723997211 2.91D-11 5.76D-11 8.24D-09 9983.1
6.71D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 763 -2575.6723997211 1.09D-11 1.47D-11 8.24D-09 9995.7
1.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 764 -2575.6723997211 -4.55D-11 3.59D-11 8.24D-09 10009.8
3.81D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 765 -2575.6723997210 6.05D-11 3.89D-11 8.24D-09 10022.3
4.38D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 766 -2575.6723997211 -1.82D-11 9.12D-11 8.24D-09 10035.0
1.06D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 767 -2575.6723997211 -1.59D-11 7.32D-11 8.24D-09 10047.6
8.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 768 -2575.6723997211 3.64D-12 3.06D-12 8.24D-09 10060.1
3.46D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 769 -2575.6723997211 1.36D-11 1.32D-11 8.24D-09 10072.9
1.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 770 -2575.6723997211 -1.23D-11 8.23D-11 8.24D-09 10085.4
9.57D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 771 -2575.6723997211 -1.59D-11 7.70D-11 8.24D-09 10098.0
8.97D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 772 -2575.6723997211 -1.82D-12 1.49D-11 8.24D-09 10110.6
1.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 773 -2575.6723997210 4.82D-11 3.67D-11 8.24D-09 10123.2
3.97D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 774 -2575.6723997211 -6.05D-11 4.57D-11 8.24D-09 10135.7
5.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 775 -2575.6723997211 1.68D-11 8.78D-11 8.24D-09 10148.4
1.02D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 776 -2575.6723997211 2.91D-11 6.93D-11 8.24D-09 10160.9
8.02D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 777 -2575.6723997211 -3.82D-11 4.70D-12 8.24D-09 10173.6
5.42D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 778 -2575.6723997211 5.91D-12 1.30D-11 8.24D-09 10186.1
1.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 779 -2575.6723997211 2.32D-11 7.89D-11 8.24D-09 10198.7
9.17D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 780 -2575.6723997211 -2.41D-11 7.44D-11 8.24D-09 10211.3
8.67D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 781 -2575.6723997211 -9.09D-12 1.85D-11 8.24D-09 10223.8
2.00D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 782 -2575.6723997210 6.41D-11 5.21D-11 8.24D-09 10236.5
5.76D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 783 -2575.6723997211 -7.64D-11 6.68D-11 8.24D-09 10249.1
7.70D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 784 -2575.6723997211 3.46D-11 2.79D-11 8.24D-09 10261.7
3.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 785 -2575.6723997211 2.27D-12 1.44D-11 8.24D-09 10274.3
1.67D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 786 -2575.6723997211 -9.09D-12 9.25D-11 8.24D-09 10286.9
1.08D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 787 -2575.6723997211 -1.55D-11 8.08D-11 8.24D-09 10299.5
9.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 788 -2575.6723997211 1.82D-11 4.92D-12 8.24D-09 10312.1
5.10D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 789 -2575.6723997211 2.68D-11 1.33D-11 8.24D-09 10324.7
1.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 790 -2575.6723997211 -5.41D-11 5.53D-11 8.24D-09 10337.3
6.27D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 791 -2575.6723997211 3.50D-11 6.89D-11 8.24D-09 10349.8
7.99D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 792 -2575.6723997211 5.00D-12 2.56D-11 8.24D-09 10362.4
2.97D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 793 -2575.6723997211 -2.18D-11 2.20D-12 8.24D-09 10375.0
2.50D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 794 -2575.6723997211 1.41D-11 1.29D-11 8.24D-09 10387.6
1.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 795 -2575.6723997211 2.73D-12 8.23D-11 8.24D-09 10400.2
9.59D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 796 -2575.6723997211 -9.09D-12 7.42D-11 8.24D-09 10412.8
8.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 797 -2575.6723997211 -7.73D-12 8.35D-12 8.24D-09 10425.4
8.86D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 798 -2575.6723997210 4.96D-11 1.99D-11 8.24D-09 10438.1
2.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 799 -2575.6723997211 -7.37D-11 7.69D-11 8.24D-09 10450.7
8.66D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 800 -2575.6723997210 7.14D-11 9.87D-11 8.24D-09 10463.3
1.14D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 801 -2575.6723997211 -2.05D-11 4.31D-11 8.24D-09 10475.9
5.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 802 -2575.6723997211 -1.59D-11 1.94D-12 8.24D-09 10501.0
2.26D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 803 -2575.6723997211 -5.46D-12 7.15D-12 8.24D-09 10513.5
8.31D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 804 -2575.6723997211 2.73D-12 4.59D-11 8.24D-09 10526.1
5.35D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 805 -2575.6723997211 -5.46D-12 4.00D-11 8.24D-09 10538.7
4.66D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 806 -2575.6723997211 -1.82D-12 3.19D-12 8.24D-09 10551.3
3.44D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 807 -2575.6723997211 1.32D-11 1.42D-11 8.24D-09 10563.9
1.62D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 808 -2575.6723997211 -1.77D-11 8.44D-11 8.24D-09 10576.6
9.80D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 809 -2575.6723997211 1.68D-11 7.98D-11 8.24D-09 10589.9
9.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 810 -2575.6723997211 2.27D-11 2.40D-11 8.24D-09 10602.4
2.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 811 -2575.6723997211 -7.73D-11 7.71D-11 8.24D-09 10615.0
8.64D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 812 -2575.6723997210 8.32D-11 1.01D-10 8.24D-09 10627.7
1.17D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 813 -2575.6723997211 -2.09D-11 4.59D-11 8.24D-09 10640.3
5.33D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 814 -2575.6723997211 -5.46D-12 2.80D-12 8.24D-09 10652.8
3.08D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 815 -2575.6723997211 -7.28D-12 3.40D-11 8.24D-09 10665.5
3.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 816 -2575.6723997211 -1.23D-11 2.18D-10 8.24D-09 10678.1
2.55D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 817 -2575.6723997211 1.64D-11 1.91D-10 8.24D-09 10690.6
2.22D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 818 -2575.6723997211 1.36D-12 1.05D-11 8.24D-09 10703.1
1.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 819 -2575.6723997211 -4.27D-11 2.56D-11 8.24D-09 10715.6
2.63D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 820 -2575.6723997211 5.23D-11 2.05D-11 8.24D-09 10728.5
2.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 821 -2575.6723997211 -7.28D-12 4.48D-11 8.24D-09 10741.1
5.22D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 822 -2575.6723997211 -3.64D-12 4.28D-11 8.24D-09 10753.6
4.99D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 823 -2575.6723997211 -4.09D-12 1.33D-12 8.24D-09 10766.2
1.38D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 824 -2575.6723997211 -4.55D-12 2.59D-11 8.24D-09 10778.9
3.02D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 825 -2575.6723997211 -7.28D-12 1.67D-10 8.24D-09 10791.5
1.94D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 826 -2575.6723997211 3.14D-11 1.45D-10 8.24D-09 10804.1
1.69D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 827 -2575.6723997211 -3.46D-11 9.39D-12 8.24D-09 10816.6
9.63D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 828 -2575.6723997211 -2.41D-11 2.47D-11 8.24D-09 10829.2
2.60D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 829 -2575.6723997211 4.73D-11 2.60D-11 8.24D-09 10841.9
2.91D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 830 -2575.6723997211 -1.77D-11 8.45D-11 8.24D-09 10854.5
9.85D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 831 -2575.6723997211 2.77D-11 7.54D-11 8.24D-09 10867.2
8.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 832 -2575.6723997211 -2.14D-11 2.21D-12 8.24D-09 10879.7
2.27D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 833 -2575.6723997211 1.36D-12 1.39D-11 8.24D-09 10892.3
1.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 834 -2575.6723997211 -5.46D-12 8.43D-11 8.24D-09 10904.8
9.80D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 835 -2575.6723997211 8.64D-12 7.76D-11 8.24D-09 10917.4
9.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 836 -2575.6723997211 2.23D-11 1.95D-11 8.24D-09 10930.0
2.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 837 -2575.6723997211 -4.18D-11 6.16D-11 8.24D-09 10942.6
6.86D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 838 -2575.6723997210 5.96D-11 7.95D-11 8.24D-09 10955.1
9.18D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 839 -2575.6723997211 -3.77D-11 3.40D-11 8.24D-09 10967.7
3.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 840 -2575.6723997211 5.00D-12 3.57D-12 8.24D-09 10980.4
4.11D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 841 -2575.6723997211 -6.37D-12 2.21D-11 8.24D-09 10993.1
2.58D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 842 -2575.6723997211 -2.73D-12 1.42D-10 8.24D-09 11005.6
1.66D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 843 -2575.6723997211 -8.64D-12 1.25D-10 8.24D-09 11018.5
1.45D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 844 -2575.6723997211 0.00D+00 8.27D-12 8.24D-09 11031.1
8.54D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 845 -2575.6723997211 3.14D-11 1.97D-11 8.24D-09 11043.7
2.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 846 -2575.6723997211 -6.64D-11 5.96D-11 8.24D-09 11056.3
6.47D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 847 -2575.6723997210 9.46D-11 7.38D-11 8.24D-09 11068.9
8.44D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 848 -2575.6723997211 -4.96D-11 2.99D-11 8.24D-09 11081.6
3.48D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 849 -2575.6723997211 4.09D-12 3.09D-11 8.24D-09 11094.2
3.60D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 850 -2575.6723997211 -8.64D-12 2.00D-10 8.24D-09 11106.8
2.33D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 851 -2575.6723997211 0.00D+00 1.73D-10 8.24D-09 11119.4
2.01D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 852 -2575.6723997211 1.96D-11 4.25D-12 8.24D-09 11132.1
4.36D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 853 -2575.6723997211 -3.91D-11 1.18D-11 8.24D-09 11144.7
1.25D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 854 -2575.6723997211 5.55D-11 4.76D-11 8.24D-09 11157.3
5.39D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 855 -2575.6723997211 -5.05D-11 6.15D-11 8.24D-09 11169.9
7.14D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 856 -2575.6723997211 1.91D-11 1.89D-11 8.24D-09 11182.4
2.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 857 -2575.6723997211 7.28D-12 4.33D-11 8.24D-09 11195.1
5.04D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 858 -2575.6723997211 -1.50D-11 3.53D-11 8.24D-09 11207.6
4.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 859 -2575.6723997211 1.27D-11 1.63D-11 8.24D-09 11220.2
1.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 860 -2575.6723997211 -1.46D-11 1.04D-10 8.24D-09 11232.7
1.21D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 861 -2575.6723997211 1.91D-11 9.40D-11 8.24D-09 11245.3
1.09D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 862 -2575.6723997211 -8.64D-12 9.00D-12 8.24D-09 11258.5
9.31D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 863 -2575.6723997211 -2.05D-11 2.18D-11 8.24D-09 11271.1
2.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 864 -2575.6723997210 8.09D-11 6.78D-11 8.24D-09 11283.6
7.40D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 865 -2575.6723997211 -1.00D-10 8.63D-11 8.24D-09 11296.3
9.90D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 866 -2575.6723997211 2.32D-11 4.20D-11 8.24D-09 11308.8
4.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 867 -2575.6723997211 7.73D-12 3.42D-12 8.24D-09 11321.5
3.07D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 868 -2575.6723997211 1.36D-12 2.67D-11 8.24D-09 11334.2
3.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 869 -2575.6723997211 4.55D-12 1.70D-10 8.24D-09 11346.7
1.98D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 870 -2575.6723997211 2.27D-12 1.48D-10 8.24D-09 11359.3
1.73D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 871 -2575.6723997211 -1.18D-11 8.33D-12 8.24D-09 11371.9
8.51D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 872 -2575.6723997211 3.96D-11 1.97D-11 8.24D-09 11384.5
2.00D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 873 -2575.6723997211 -9.14D-11 4.69D-11 8.24D-09 11397.1
4.78D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 874 -2575.6723997210 1.02D-10 3.28D-11 8.24D-09 11409.7
3.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 875 -2575.6723997211 -4.55D-11 1.86D-11 8.24D-09 11422.3
2.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 876 -2575.6723997211 -1.82D-12 1.20D-10 8.24D-09 11434.9
1.40D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 877 -2575.6723997211 1.05D-11 1.04D-10 8.24D-09 11447.5
1.21D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 878 -2575.6723997211 -6.82D-12 1.53D-13 8.24D-09 11460.0
1.71D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 879 -2575.6723997211 -2.27D-12 4.93D-12 8.24D-09 11472.6
5.74D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 880 -2575.6723997211 4.09D-12 3.18D-11 8.24D-09 11485.2
3.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 881 -2575.6723997211 1.36D-12 2.05D-10 8.24D-09 11497.8
2.39D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 882 -2575.6723997211 5.91D-12 1.79D-10 8.24D-09 11510.3
2.08D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 883 -2575.6723997211 -1.23D-11 2.10D-12 8.24D-09 11523.0
2.19D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 884 -2575.6723997211 1.09D-11 4.65D-12 8.24D-09 11535.5
4.76D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 885 -2575.6723997211 -2.27D-11 1.19D-11 8.24D-09 11548.1
1.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 886 -2575.6723997211 4.64D-11 3.97D-11 8.24D-09 11560.7
4.39D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 887 -2575.6723997211 -4.50D-11 5.11D-11 8.24D-09 11573.3
5.89D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 888 -2575.6723997211 8.64D-12 2.12D-11 8.24D-09 11585.9
2.47D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 889 -2575.6723997211 2.00D-11 1.21D-11 8.24D-09 11598.5
1.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 890 -2575.6723997211 -2.73D-12 7.82D-11 8.24D-09 11611.0
9.11D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 891 -2575.6723997211 -1.55D-11 6.84D-11 8.24D-09 11623.5
7.97D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 892 -2575.6723997211 9.55D-12 3.86D-12 8.24D-09 11636.1
4.17D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 893 -2575.6723997211 4.09D-12 1.48D-11 8.24D-09 11648.8
1.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 894 -2575.6723997211 -3.27D-11 8.57D-11 8.24D-09 11661.4
9.94D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 895 -2575.6723997211 2.82D-11 8.40D-11 8.24D-09 11673.9
9.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 896 -2575.6723997211 2.09D-11 3.08D-11 8.24D-09 11686.5
3.39D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 897 -2575.6723997211 -2.68D-11 1.92D-11 8.24D-09 11699.1
2.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 898 -2575.6723997211 -3.64D-12 3.20D-12 8.24D-09 11711.8
3.66D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 899 -2575.6723997211 9.09D-12 1.92D-11 8.24D-09 11724.4
2.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 900 -2575.6723997211 2.27D-12 1.22D-10 8.24D-09 11737.0
1.43D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 901 -2575.6723997211 4.55D-13 1.09D-10 8.24D-09 11749.5
1.27D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 902 -2575.6723997211 -1.82D-11 1.02D-11 8.24D-09 11762.1
1.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 903 -2575.6723997211 3.50D-11 2.40D-11 8.24D-09 11774.5
2.49D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 904 -2575.6723997211 -3.87D-11 2.23D-11 8.24D-09 11787.1
2.44D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 905 -2575.6723997211 1.77D-11 6.40D-11 8.24D-09 11799.7
7.45D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 906 -2575.6723997211 -1.18D-11 5.48D-11 8.24D-09 11813.4
6.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 907 -2575.6723997211 6.82D-12 3.33D-12 8.24D-09 11826.0
3.88D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 908 -2575.6723997211 6.37D-12 2.91D-11 8.24D-09 11838.6
3.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 909 -2575.6723997211 -1.77D-11 1.88D-10 8.24D-09 11851.2
2.19D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 910 -2575.6723997211 1.32D-11 1.63D-10 8.24D-09 11863.9
1.90D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 911 -2575.6723997211 1.36D-12 9.43D-13 8.24D-09 11876.5
1.06D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 912 -2575.6723997211 4.55D-13 3.34D-12 8.24D-09 11889.1
3.83D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 913 -2575.6723997211 -9.09D-13 2.03D-11 8.24D-09 11901.7
2.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 914 -2575.6723997211 -4.55D-13 1.30D-10 8.24D-09 11914.4
1.51D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 915 -2575.6723997211 -9.55D-12 1.14D-10 8.24D-09 11927.0
1.33D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 916 -2575.6723997211 -1.05D-11 8.96D-12 8.24D-09 11939.6
9.16D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 917 -2575.6723997211 4.64D-11 2.13D-11 8.24D-09 11952.2
2.18D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 918 -2575.6723997211 -2.86D-11 1.60D-11 8.24D-09 11964.8
1.66D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 919 -2575.6723997211 8.19D-12 1.95D-11 8.24D-09 11977.3
2.27D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 920 -2575.6723997211 -3.18D-12 1.26D-10 8.24D-09 11989.9
1.47D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 921 -2575.6723997211 -1.00D-11 1.09D-10 8.24D-09 12002.5
1.27D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 922 -2575.6723997211 1.64D-11 4.41D-12 8.24D-09 12015.1
4.49D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 923 -2575.6723997211 -2.36D-11 1.04D-11 8.24D-09 12027.7
1.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 924 -2575.6723997211 4.09D-11 2.49D-11 8.24D-09 12040.3
2.53D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 925 -2575.6723997211 -4.77D-11 1.82D-11 8.24D-09 12052.9
1.85D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 926 -2575.6723997211 1.68D-11 4.06D-12 8.24D-09 12065.6
4.55D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 927 -2575.6723997211 -3.64D-12 2.24D-11 8.24D-09 12078.1
2.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 928 -2575.6723997211 2.50D-11 1.41D-10 8.24D-09 12090.8
1.64D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 929 -2575.6723997211 -1.82D-11 1.27D-10 8.24D-09 12103.4
1.48D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 930 -2575.6723997211 -2.50D-11 1.88D-11 8.24D-09 12116.9
1.98D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 931 -2575.6723997210 8.28D-11 4.87D-11 8.24D-09 12129.4
5.21D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 932 -2575.6723997211 -7.91D-11 5.60D-11 8.24D-09 12142.1
6.36D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 933 -2575.6723997211 1.50D-11 2.32D-11 8.24D-09 12154.7
2.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 934 -2575.6723997211 1.18D-11 1.65D-11 8.24D-09 12168.5
1.92D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 935 -2575.6723997211 -3.64D-12 1.06D-10 8.24D-09 12181.2
1.24D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 936 -2575.6723997211 -9.09D-12 9.45D-11 8.24D-09 12193.9
1.10D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 937 -2575.6723997211 6.37D-12 5.32D-12 8.24D-09 12206.6
5.69D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 938 -2575.6723997211 3.18D-12 1.11D-11 8.24D-09 12219.2
1.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 939 -2575.6723997211 -4.37D-11 3.65D-11 8.24D-09 12231.8
4.01D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 940 -2575.6723997211 4.87D-11 4.70D-11 8.24D-09 12244.4
5.41D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 941 -2575.6723997211 -2.36D-11 1.68D-11 8.24D-09 12257.0
1.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 942 -2575.6723997211 1.64D-11 3.40D-11 8.24D-09 12269.6
3.96D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 943 -2575.6723997211 -5.00D-12 2.19D-10 8.24D-09 12282.2
2.56D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 944 -2575.6723997211 -1.68D-11 1.89D-10 8.24D-09 12294.8
2.20D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 945 -2575.6723997211 2.73D-12 4.94D-12 8.24D-09 12307.4
5.04D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 946 -2575.6723997211 3.64D-12 1.55D-11 8.24D-09 12320.1
1.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 947 -2575.6723997211 3.14D-11 7.16D-11 8.24D-09 12332.6
8.19D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 948 -2575.6723997211 -4.09D-11 8.57D-11 8.24D-09 12345.4
9.96D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 949 -2575.6723997211 6.82D-12 2.90D-11 8.24D-09 12357.9
3.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 950 -2575.6723997211 1.14D-11 4.79D-12 8.24D-09 12370.5
5.53D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 951 -2575.6723997211 5.00D-12 3.00D-11 8.24D-09 12383.1
3.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 952 -2575.6723997211 3.64D-12 1.93D-10 8.24D-09 12395.7
2.25D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 953 -2575.6723997211 -1.59D-11 1.68D-10 8.24D-09 12408.3
1.96D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 954 -2575.6723997211 3.64D-12 9.22D-12 8.24D-09 12421.0
9.41D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 955 -2575.6723997211 3.91D-11 2.20D-11 8.24D-09 12433.5
2.24D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 956 -2575.6723997211 -4.32D-11 1.61D-11 8.24D-09 12446.2
1.65D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 957 -2575.6723997211 1.96D-11 1.66D-11 8.24D-09 12458.9
1.93D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 958 -2575.6723997211 -1.64D-11 1.07D-10 8.24D-09 12471.5
1.25D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 959 -2575.6723997211 3.64D-12 9.29D-11 8.24D-09 12484.0
1.08D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 960 -2575.6723997211 1.05D-11 1.67D-12 8.24D-09 12496.6
1.72D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 961 -2575.6723997211 -2.73D-12 7.35D-12 8.24D-09 12509.2
8.29D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 962 -2575.6723997211 -6.82D-12 4.16D-11 8.24D-09 12521.8
4.82D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 963 -2575.6723997211 -8.64D-12 4.25D-11 8.24D-09 12534.3
4.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 964 -2575.6723997211 -1.32D-11 1.69D-11 8.24D-09 12546.8
1.87D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 965 -2575.6723997211 4.37D-11 5.06D-11 8.24D-09 12559.5
5.69D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 966 -2575.6723997211 -4.05D-11 6.63D-11 8.24D-09 12572.2
7.68D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 967 -2575.6723997211 1.05D-11 2.90D-11 8.24D-09 12584.7
3.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 968 -2575.6723997211 5.46D-12 7.97D-12 8.24D-09 12597.3
9.22D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 969 -2575.6723997211 -4.55D-13 5.03D-11 8.24D-09 12609.9
5.85D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 970 -2575.6723997211 -9.09D-12 4.15D-11 8.24D-09 12622.5
4.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 971 -2575.6723997211 2.82D-11 1.55D-11 8.24D-09 12635.1
1.77D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 972 -2575.6723997211 -3.77D-11 9.36D-11 8.24D-09 12648.1
1.09D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 973 -2575.6723997211 3.32D-11 8.79D-11 8.24D-09 12660.8
1.02D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 974 -2575.6723997211 1.41D-11 2.31D-11 8.24D-09 12673.4
2.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 975 -2575.6723997211 -6.37D-11 6.82D-11 8.24D-09 12686.9
7.56D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 976 -2575.6723997211 7.19D-11 8.83D-11 8.24D-09 12699.5
1.02D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 977 -2575.6723997211 -2.46D-11 4.15D-11 8.24D-09 12712.1
4.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 978 -2575.6723997211 -4.55D-12 3.54D-13 8.24D-09 12724.7
3.97D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 979 -2575.6723997211 -1.36D-12 1.53D-11 8.24D-09 12737.3
1.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 980 -2575.6723997211 4.09D-12 9.89D-11 8.24D-09 12749.9
1.15D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 981 -2575.6723997211 -2.73D-12 8.50D-11 8.24D-09 12762.4
9.91D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 982 -2575.6723997211 -7.28D-12 3.36D-12 8.24D-09 12775.1
3.43D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 983 -2575.6723997211 5.46D-12 1.01D-11 8.24D-09 12787.7
1.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 984 -2575.6723997211 -2.64D-11 4.48D-11 8.24D-09 12800.2
5.10D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 985 -2575.6723997211 2.64D-11 5.57D-11 8.24D-09 12812.9
6.47D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 986 -2575.6723997211 0.00D+00 1.96D-11 8.24D-09 12825.4
2.27D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 987 -2575.6723997211 4.55D-13 4.95D-12 8.24D-09 12838.0
5.74D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 988 -2575.6723997211 -4.09D-12 3.15D-11 8.24D-09 12850.6
3.66D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 989 -2575.6723997211 -1.05D-11 2.03D-10 8.24D-09 12863.1
2.36D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 990 -2575.6723997211 8.64D-12 1.76D-10 8.24D-09 12875.7
2.05D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 991 -2575.6723997211 6.37D-12 6.89D-12 8.24D-09 12888.3
7.02D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 992 -2575.6723997211 -2.77D-11 1.64D-11 8.24D-09 12901.2
1.67D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 993 -2575.6723997210 7.55D-11 3.97D-11 8.24D-09 12913.8
4.07D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 994 -2575.6723997211 -8.96D-11 3.15D-11 8.24D-09 12926.5
3.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 995 -2575.6723997211 2.86D-11 5.45D-11 8.24D-09 12939.0
6.34D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 996 -2575.6723997211 1.23D-11 4.54D-11 8.24D-09 12951.6
5.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 997 -2575.6723997211 -1.14D-11 2.35D-12 8.24D-09 12964.1
2.45D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 998 -2575.6723997211 -2.27D-12 1.46D-11 8.24D-09 12976.6
1.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 999 -2575.6723997211 1.82D-11 8.94D-11 8.24D-09 12989.3
1.04D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1000 -2575.6723997211 -1.82D-11 8.33D-11 8.24D-09 13001.8
9.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1001 -2575.6723997211 -1.86D-11 1.80D-11 8.24D-09 13014.7
1.92D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1002 -2575.6723997210 7.59D-11 4.41D-11 8.24D-09 13027.2
4.69D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1003 -2575.6723997211 -6.59D-11 4.99D-11 8.24D-09 13039.9
5.65D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1004 -2575.6723997211 1.05D-11 2.66D-11 8.24D-09 13052.5
3.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1005 -2575.6723997211 1.09D-11 2.94D-11 8.24D-09 13065.1
3.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1006 -2575.6723997211 -6.37D-12 1.90D-10 8.24D-09 13077.6
2.22D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1007 -2575.6723997211 6.37D-12 1.64D-10 8.24D-09 13090.2
1.91D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1008 -2575.6723997211 -5.46D-12 2.36D-12 8.24D-09 13102.8
2.40D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1009 -2575.6723997211 -1.50D-11 8.71D-12 8.24D-09 13115.4
9.64D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1010 -2575.6723997211 1.46D-11 4.52D-11 8.24D-09 13128.0
5.21D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1011 -2575.6723997211 -8.19D-12 4.74D-11 8.24D-09 13140.6
5.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1012 -2575.6723997211 -9.09D-12 3.02D-11 8.24D-09 13153.1
3.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1013 -2575.6723997210 6.82D-11 1.27D-10 8.24D-09 13165.8
1.46D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1014 -2575.6723997211 -7.14D-11 1.41D-10 8.24D-09 13178.4
1.64D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1015 -2575.6723997211 2.64D-11 3.60D-11 8.24D-09 13191.0
4.15D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1016 -2575.6723997211 -8.19D-12 7.25D-12 8.24D-09 13203.6
8.45D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1017 -2575.6723997211 5.46D-12 4.68D-11 8.24D-09 13216.2
5.46D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1018 -2575.6723997211 -1.18D-11 4.35D-11 8.24D-09 13228.8
5.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1019 -2575.6723997211 1.05D-11 2.19D-12 8.24D-09 13241.4
2.55D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1020 -2575.6723997211 1.05D-11 5.86D-12 8.24D-09 13253.9
6.81D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1021 -2575.6723997211 -1.14D-11 3.75D-11 8.24D-09 13266.6
4.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1022 -2575.6723997211 -7.73D-12 2.42D-10 8.24D-09 13279.1
2.82D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1023 -2575.6723997211 5.00D-12 2.09D-10 8.24D-09 13291.6
2.44D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1024 -2575.6723997211 9.55D-12 6.43D-12 8.24D-09 13304.3
6.55D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1025 -2575.6723997211 -3.23D-11 1.56D-11 8.24D-09 13316.9
1.60D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1026 -2575.6723997210 8.46D-11 4.13D-11 8.24D-09 13329.5
4.35D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1027 -2575.6723997211 -9.37D-11 4.37D-11 8.24D-09 13342.1
4.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1028 -2575.6723997211 1.27D-11 1.02D-10 8.24D-09 13354.7
1.19D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1029 -2575.6723997211 2.86D-11 8.34D-11 8.24D-09 13367.2
9.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1030 -2575.6723997211 -5.46D-12 1.44D-12 8.24D-09 13379.9
1.57D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1031 -2575.6723997211 -1.23D-11 6.77D-12 8.24D-09 13392.4
7.76D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1032 -2575.6723997211 1.55D-11 4.11D-11 8.24D-09 13405.0
4.77D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1033 -2575.6723997211 -4.09D-12 3.75D-11 8.24D-09 13417.7
4.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1034 -2575.6723997211 -1.86D-11 1.84D-11 8.24D-09 13430.3
2.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1035 -2575.6723997211 4.68D-11 1.10D-10 8.24D-09 13442.9
1.28D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1036 -2575.6723997211 -3.14D-11 1.03D-10 8.24D-09 13455.5
1.20D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1037 -2575.6723997211 -3.50D-11 2.87D-11 8.24D-09 13468.1
3.10D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1038 -2575.6723997211 5.28D-11 1.73D-11 8.24D-09 13480.7
1.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1039 -2575.6723997211 -9.55D-12 1.14D-11 8.24D-09 13493.2
1.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1040 -2575.6723997211 -1.18D-11 7.06D-11 8.24D-09 13505.9
8.22D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1041 -2575.6723997211 1.50D-11 6.32D-11 8.24D-09 13518.5
7.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1042 -2575.6723997211 -1.36D-11 8.48D-12 8.24D-09 13531.1
8.69D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1043 -2575.6723997211 -2.68D-11 2.04D-11 8.24D-09 13543.7
2.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1044 -2575.6723997210 9.73D-11 5.38D-11 8.24D-09 13556.2
5.67D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1045 -2575.6723997211 -1.03D-10 5.62D-11 8.24D-09 13568.9
6.29D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1046 -2575.6723997211 3.64D-11 2.23D-11 8.24D-09 13581.4
2.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1047 -2575.6723997211 -1.82D-12 1.57D-11 8.24D-09 13594.0
1.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1048 -2575.6723997211 5.91D-12 1.02D-10 8.24D-09 13606.7
1.18D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1049 -2575.6723997211 8.19D-12 8.99D-11 8.24D-09 13619.3
1.05D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1050 -2575.6723997211 -9.09D-13 2.21D-12 8.24D-09 13631.9
2.29D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1051 -2575.6723997211 -1.41D-11 9.18D-12 8.24D-09 13644.5
1.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1052 -2575.6723997211 -6.82D-12 5.14D-11 8.24D-09 13657.1
5.95D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1053 -2575.6723997211 -4.55D-13 5.28D-11 8.24D-09 13669.7
6.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1054 -2575.6723997211 2.14D-11 2.25D-11 8.24D-09 13682.3
2.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1055 -2575.6723997211 -4.05D-11 7.04D-11 8.24D-09 13694.9
7.95D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1056 -2575.6723997211 4.37D-11 9.01D-11 8.24D-09 13707.5
1.04D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1057 -2575.6723997211 -1.32D-11 3.79D-11 8.24D-09 13720.2
4.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1058 -2575.6723997211 6.82D-12 1.45D-11 8.24D-09 13732.8
1.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1059 -2575.6723997211 -1.82D-11 9.34D-11 8.24D-09 13745.3
1.09D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1060 -2575.6723997211 5.00D-12 8.03D-11 8.24D-09 13757.9
9.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1061 -2575.6723997211 -3.64D-12 4.69D-12 8.24D-09 13770.5
4.81D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1062 -2575.6723997211 1.82D-11 1.14D-11 8.24D-09 13783.1
1.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1063 -2575.6723997211 -5.91D-11 3.40D-11 8.24D-09 13795.7
3.68D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1064 -2575.6723997211 6.55D-11 4.36D-11 8.24D-09 13808.3
4.98D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1065 -2575.6723997211 -1.27D-11 8.02D-11 8.24D-09 13820.9
9.30D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1066 -2575.6723997211 -1.27D-11 6.17D-11 8.24D-09 13833.5
7.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1067 -2575.6723997211 9.55D-12 4.26D-12 8.24D-09 13846.2
4.81D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1068 -2575.6723997211 -6.82D-12 1.24D-11 8.24D-09 13858.8
1.40D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1069 -2575.6723997211 -1.32D-11 7.04D-11 8.24D-09 13871.4
8.16D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1070 -2575.6723997211 3.87D-11 6.95D-11 8.24D-09 13884.1
8.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1071 -2575.6723997211 3.18D-12 2.75D-11 8.24D-09 13896.6
3.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1072 -2575.6723997211 -3.23D-11 1.84D-11 8.24D-09 13909.2
1.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1073 -2575.6723997211 1.41D-11 1.52D-10 8.24D-09 13921.9
1.77D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1074 -2575.6723997211 -1.32D-11 1.32D-10 8.24D-09 13934.5
1.53D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1075 -2575.6723997211 -1.86D-11 1.01D-11 8.24D-09 13947.1
1.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1076 -2575.6723997211 4.18D-11 2.88D-11 8.24D-09 13959.6
3.09D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1077 -2575.6723997211 -5.23D-11 3.15D-11 8.24D-09 13972.2
3.58D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1078 -2575.6723997211 2.00D-11 1.00D-10 8.24D-09 13984.8
1.17D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1079 -2575.6723997211 2.18D-11 9.10D-11 8.24D-09 13997.4
1.06D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1080 -2575.6723997211 4.09D-12 1.12D-11 8.24D-09 14010.0
1.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1081 -2575.6723997211 -4.41D-11 2.45D-11 8.24D-09 14025.9
2.52D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1082 -2575.6723997211 3.68D-11 2.01D-11 8.24D-09 14039.6
2.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1083 -2575.6723997211 -1.00D-11 4.86D-11 8.24D-09 14052.7
5.66D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1084 -2575.6723997211 7.28D-12 3.74D-11 8.24D-09 14065.3
4.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1085 -2575.6723997211 -1.32D-11 3.49D-11 8.24D-09 14077.9
4.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1086 -2575.6723997211 1.50D-11 2.25D-10 8.24D-09 14090.5
2.62D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1087 -2575.6723997211 -2.27D-12 1.97D-10 8.24D-09 14103.1
2.29D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1088 -2575.6723997211 -1.55D-11 1.10D-11 8.24D-09 14115.6
1.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1089 -2575.6723997211 3.09D-11 2.58D-11 8.24D-09 14128.3
2.63D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1090 -2575.6723997211 -4.27D-11 1.82D-11 8.24D-09 14140.9
1.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1091 -2575.6723997211 2.86D-11 8.13D-12 8.24D-09 14153.5
9.48D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1092 -2575.6723997211 -9.09D-13 5.25D-11 8.24D-09 14166.1
6.12D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1093 -2575.6723997211 -9.09D-12 4.39D-11 8.24D-09 14178.6
5.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1094 -2575.6723997211 5.46D-12 1.17D-11 8.24D-09 14191.3
1.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1095 -2575.6723997211 4.09D-12 7.58D-11 8.24D-09 14203.9
8.83D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1096 -2575.6723997211 3.18D-12 6.79D-11 8.24D-09 14216.6
7.91D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1097 -2575.6723997211 -1.82D-12 2.02D-12 8.24D-09 14229.1
2.19D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1098 -2575.6723997211 -8.19D-12 8.22D-12 8.24D-09 14241.8
9.34D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1099 -2575.6723997211 -1.64D-11 4.81D-11 8.24D-09 14254.4
5.58D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1100 -2575.6723997211 3.46D-11 4.75D-11 8.24D-09 14266.9
5.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1101 -2575.6723997211 -1.23D-11 1.77D-11 8.24D-09 14279.5
1.96D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1102 -2575.6723997211 -4.23D-11 6.18D-11 8.24D-09 14292.1
7.03D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1103 -2575.6723997211 5.05D-11 7.45D-11 8.24D-09 14304.7
8.64D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1104 -2575.6723997211 -1.91D-11 2.61D-11 8.24D-09 14317.4
3.02D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1105 -2575.6723997211 6.82D-12 3.21D-12 8.24D-09 14329.9
3.62D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1106 -2575.6723997211 7.73D-12 1.82D-11 8.24D-09 14342.5
2.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1107 -2575.6723997211 -8.19D-12 1.15D-10 8.24D-09 14355.1
1.34D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1108 -2575.6723997211 -2.00D-11 1.04D-10 8.24D-09 14367.6
1.21D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1109 -2575.6723997211 3.64D-12 1.39D-11 8.24D-09 14380.2
1.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1110 -2575.6723997211 5.05D-11 3.31D-11 8.24D-09 14392.8
3.48D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1111 -2575.6723997211 -5.09D-11 3.53D-11 8.24D-09 14405.4
3.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1112 -2575.6723997211 0.00D+00 8.32D-11 8.24D-09 14418.0
9.67D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1113 -2575.6723997211 2.50D-11 6.84D-11 8.24D-09 14430.6
7.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1114 -2575.6723997211 -2.05D-11 1.64D-12 8.24D-09 14443.3
1.89D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1115 -2575.6723997211 1.46D-11 1.62D-11 8.24D-09 14455.9
1.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1116 -2575.6723997211 -1.46D-11 1.05D-10 8.24D-09 14468.6
1.22D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1117 -2575.6723997211 1.73D-11 9.15D-11 8.24D-09 14481.2
1.07D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1118 -2575.6723997211 -1.14D-11 3.25D-12 8.24D-09 14493.9
3.33D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1119 -2575.6723997211 -1.59D-11 1.36D-11 8.24D-09 14506.5
1.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1120 -2575.6723997211 3.96D-11 7.48D-11 8.24D-09 14519.2
8.66D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1121 -2575.6723997211 -3.09D-11 7.46D-11 8.24D-09 14533.1
8.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1122 -2575.6723997211 -1.05D-11 3.66D-11 8.24D-09 14545.7
4.07D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1123 -2575.6723997211 5.00D-11 2.19D-11 8.24D-09 14558.3
2.38D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1124 -2575.6723997211 -1.96D-11 2.33D-11 8.24D-09 14570.9
2.72D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1125 -2575.6723997211 -8.19D-12 1.51D-10 8.24D-09 14583.5
1.76D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1126 -2575.6723997211 3.64D-12 1.31D-10 8.24D-09 14596.1
1.52D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1127 -2575.6723997211 2.27D-12 2.58D-12 8.24D-09 14608.9
2.69D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1128 -2575.6723997211 -9.09D-12 7.71D-12 8.24D-09 14621.6
8.38D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1129 -2575.6723997211 -1.73D-11 3.61D-11 8.24D-09 14634.2
4.13D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1130 -2575.6723997211 2.64D-11 4.11D-11 8.24D-09 14646.8
4.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1131 -2575.6723997211 1.32D-11 3.34D-11 8.24D-09 14659.5
3.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1132 -2575.6723997211 -2.59D-11 1.45D-11 8.24D-09 14672.2
1.48D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1133 -2575.6723997211 8.64D-12 1.19D-10 8.24D-09 14684.9
1.38D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1134 -2575.6723997211 -1.91D-11 1.06D-10 8.24D-09 14697.7
1.23D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1135 -2575.6723997211 1.86D-11 1.43D-11 8.24D-09 14710.3
1.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1136 -2575.6723997211 3.05D-11 4.22D-11 8.24D-09 14722.9
4.63D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1137 -2575.6723997211 -6.41D-11 5.28D-11 8.24D-09 14735.5
6.07D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1138 -2575.6723997211 2.50D-11 2.68D-11 8.24D-09 14749.1
3.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1139 -2575.6723997211 9.09D-13 2.38D-11 8.24D-09 14761.7
2.77D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1140 -2575.6723997211 1.59D-11 1.54D-10 8.24D-09 14774.4
1.79D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1141 -2575.6723997211 -5.91D-12 1.33D-10 8.24D-09 14787.0
1.55D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1142 -2575.6723997211 -8.19D-12 3.18D-12 8.24D-09 14799.6
2.58D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1143 -2575.6723997211 -1.23D-11 5.46D-12 8.24D-09 14812.3
5.50D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1144 -2575.6723997211 -2.27D-12 2.19D-11 8.24D-09 14824.9
2.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1145 -2575.6723997211 5.09D-11 1.33D-10 8.24D-09 14837.5
1.55D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1146 -2575.6723997211 -3.09D-11 1.24D-10 8.24D-09 14850.2
1.45D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1147 -2575.6723997211 -1.41D-11 3.08D-11 8.24D-09 14862.8
3.32D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1148 -2575.6723997211 2.00D-11 1.98D-11 8.24D-09 14875.4
2.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1149 -2575.6723997211 -7.73D-12 8.79D-13 8.24D-09 14888.0
9.56D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1150 -2575.6723997211 -9.55D-12 4.20D-12 8.24D-09 14900.7
4.82D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1151 -2575.6723997211 7.73D-12 2.56D-11 8.24D-09 14914.7
2.98D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1152 -2575.6723997211 -2.18D-11 1.64D-10 8.24D-09 14927.4
1.91D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1153 -2575.6723997211 1.73D-11 1.45D-10 8.24D-09 14940.0
1.68D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1154 -2575.6723997211 -7.28D-12 1.13D-11 8.24D-09 14952.6
1.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1155 -2575.6723997211 4.50D-11 2.64D-11 8.24D-09 14965.2
2.69D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1156 -2575.6723997211 -5.59D-11 1.89D-11 8.24D-09 14977.8
1.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1157 -2575.6723997211 1.41D-11 2.06D-11 8.24D-09 14990.3
2.40D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1158 -2575.6723997211 1.82D-12 1.33D-10 8.24D-09 15002.9
1.55D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1159 -2575.6723997211 4.55D-12 1.16D-10 8.24D-09 15015.6
1.35D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1160 -2575.6723997211 7.28D-12 3.92D-12 8.24D-09 15028.3
3.47D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1161 -2575.6723997211 0.00D+00 7.27D-12 8.24D-09 15040.9
7.27D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1162 -2575.6723997211 -3.27D-11 2.08D-11 8.24D-09 15053.9
2.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1163 -2575.6723997210 9.05D-11 9.70D-11 8.24D-09 15066.5
1.11D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1164 -2575.6723997211 -7.59D-11 1.14D-10 8.24D-09 15079.2
1.33D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1165 -2575.6723997211 5.91D-12 3.54D-11 8.24D-09 15091.8
4.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1166 -2575.6723997211 4.09D-12 5.63D-12 8.24D-09 15104.5
6.54D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1167 -2575.6723997211 -5.91D-12 3.59D-11 8.24D-09 15117.1
4.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1168 -2575.6723997211 -1.00D-11 2.32D-10 8.24D-09 15129.7
2.70D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1169 -2575.6723997211 1.59D-11 2.01D-10 8.24D-09 15142.3
2.35D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1170 -2575.6723997211 6.37D-12 7.09D-12 8.24D-09 15154.9
7.24D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1171 -2575.6723997211 -2.73D-11 1.68D-11 8.24D-09 15167.5
1.71D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1172 -2575.6723997211 7.41D-11 4.05D-11 8.24D-09 15180.1
4.15D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1173 -2575.6723997211 -8.32D-11 3.07D-11 8.24D-09 15192.8
3.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1174 -2575.6723997211 2.86D-11 5.31D-11 8.24D-09 15205.3
6.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1175 -2575.6723997211 3.18D-12 4.32D-11 8.24D-09 15217.9
5.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1176 -2575.6723997211 9.55D-12 2.82D-11 8.24D-09 15230.5
3.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1177 -2575.6723997211 -2.18D-11 1.25D-10 8.24D-09 15243.3
1.45D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1178 -2575.6723997211 3.18D-12 1.06D-10 8.24D-09 15255.9
1.24D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1179 -2575.6723997211 1.32D-11 3.96D-12 8.24D-09 15268.5
4.09D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1180 -2575.6723997211 -1.59D-11 1.37D-11 8.24D-09 15281.1
1.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1181 -2575.6723997211 3.73D-11 7.09D-11 8.24D-09 15293.7
8.17D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1182 -2575.6723997211 -2.55D-11 7.71D-11 8.24D-09 15306.3
8.97D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1183 -2575.6723997211 -7.73D-12 2.14D-11 8.24D-09 15319.0
2.47D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1184 -2575.6723997211 4.09D-12 1.78D-11 8.24D-09 15331.6
2.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1185 -2575.6723997211 -6.82D-12 1.14D-10 8.24D-09 15344.2
1.33D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1186 -2575.6723997211 5.00D-12 1.01D-10 8.24D-09 15356.8
1.17D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1187 -2575.6723997211 4.55D-12 8.09D-12 8.24D-09 15369.4
8.27D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1188 -2575.6723997211 -2.91D-11 1.98D-11 8.24D-09 15382.0
2.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1189 -2575.6723997211 7.46D-11 5.58D-11 8.24D-09 15394.7
5.97D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1190 -2575.6723997212 -9.05D-11 6.44D-11 8.24D-09 15407.2
7.31D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1191 -2575.6723997211 3.14D-11 3.10D-11 8.24D-09 15419.8
3.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1192 -2575.6723997211 1.46D-11 1.30D-11 8.24D-09 15432.9
1.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1193 -2575.6723997211 6.37D-12 8.41D-11 8.24D-09 15445.5
9.80D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1194 -2575.6723997211 5.46D-12 7.38D-11 8.24D-09 15458.3
8.60D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1195 -2575.6723997211 -9.55D-12 2.17D-12 8.24D-09 15470.9
2.42D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1196 -2575.6723997211 -1.82D-12 6.43D-12 8.24D-09 15483.5
7.28D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1197 -2575.6723997211 -2.09D-11 3.71D-11 8.24D-09 15496.0
4.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1198 -2575.6723997211 5.55D-11 2.36D-10 8.24D-09 15508.6
2.75D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1199 -2575.6723997211 -3.96D-11 2.09D-10 8.24D-09 15521.2
2.43D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1200 -2575.6723997211 -2.14D-11 2.42D-11 8.24D-09 15533.8
2.52D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1201 -2575.6723997211 4.55D-11 1.68D-11 8.24D-09 15546.4
1.73D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1202 -2575.6723997211 -2.41D-11 6.85D-12 8.24D-09 15558.9
7.97D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1203 -2575.6723997211 -4.09D-12 4.41D-11 8.24D-09 15571.5
5.14D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1204 -2575.6723997211 2.00D-11 3.96D-11 8.24D-09 15584.1
4.62D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1205 -2575.6723997211 -1.41D-11 1.08D-11 8.24D-09 15596.7
1.25D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1206 -2575.6723997211 1.55D-11 6.90D-11 8.24D-09 15609.3
8.04D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1207 -2575.6723997211 -2.68D-11 6.05D-11 8.24D-09 15621.8
7.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1208 -2575.6723997211 -9.09D-13 4.97D-12 8.24D-09 15634.4
5.10D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1209 -2575.6723997211 2.82D-11 1.17D-11 8.24D-09 15647.0
1.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1210 -2575.6723997211 -4.09D-11 2.87D-11 8.24D-09 15659.5
2.95D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1211 -2575.6723997211 6.09D-11 2.42D-11 8.24D-09 15672.6
2.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1212 -2575.6723997211 -2.55D-11 6.02D-11 8.24D-09 15685.3
6.65D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1213 -2575.6723997211 -1.09D-11 4.50D-11 8.24D-09 15697.9
5.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1214 -2575.6723997211 1.64D-11 3.11D-11 8.24D-09 15710.5
3.02D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1215 -2575.6723997211 -9.55D-12 3.81D-11 8.24D-09 15723.0
4.38D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1216 -2575.6723997211 -1.82D-12 4.32D-11 8.24D-09 15735.6
5.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1217 -2575.6723997211 2.00D-11 2.56D-11 8.24D-09 15748.2
2.88D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1218 -2575.6723997212 -6.87D-11 8.36D-11 8.24D-09 15760.9
9.54D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1219 -2575.6723997211 7.14D-11 1.02D-10 8.24D-09 15773.5
1.18D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1220 -2575.6723997211 -2.64D-11 3.89D-11 8.24D-09 15786.1
4.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1221 -2575.6723997211 4.55D-13 1.87D-12 8.24D-09 15798.7
2.07D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1222 -2575.6723997211 5.46D-12 3.49D-11 8.24D-09 15811.4
4.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1223 -2575.6723997211 6.82D-12 2.25D-10 8.24D-09 15824.0
2.62D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1224 -2575.6723997211 -8.19D-12 1.95D-10 8.24D-09 15836.6
2.27D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1225 -2575.6723997211 -1.59D-11 2.35D-12 8.24D-09 15849.4
2.39D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1226 -2575.6723997211 1.36D-12 5.87D-12 8.24D-09 15862.0
6.07D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1227 -2575.6723997211 1.96D-11 1.78D-11 8.24D-09 15874.7
1.93D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1228 -2575.6723997211 -3.23D-11 8.29D-11 8.24D-09 15887.8
9.49D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1229 -2575.6723997211 4.96D-11 9.76D-11 8.24D-09 15900.4
1.13D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1230 -2575.6723997211 -2.91D-11 2.98D-11 8.24D-09 15913.0
3.45D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1231 -2575.6723997211 1.00D-11 9.23D-12 8.24D-09 15925.5
1.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1232 -2575.6723997211 -8.64D-12 5.90D-11 8.24D-09 15938.1
6.87D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1233 -2575.6723997211 -7.73D-12 4.69D-11 8.24D-09 15950.7
5.47D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1234 -2575.6723997211 1.09D-11 4.63D-12 8.24D-09 15963.3
4.72D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1235 -2575.6723997211 -2.32D-11 3.38D-11 8.24D-09 15976.0
3.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1236 -2575.6723997211 4.73D-11 2.09D-10 8.24D-09 15988.6
2.43D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1237 -2575.6723997211 -4.09D-11 1.91D-10 8.24D-09 16001.1
2.23D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1238 -2575.6723997211 1.36D-11 1.41D-11 8.24D-09 16013.7
1.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1239 -2575.6723997211 -5.46D-12 7.19D-12 8.24D-09 16026.3
8.35D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1240 -2575.6723997211 -7.28D-12 4.58D-11 8.24D-09 16038.9
5.34D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1241 -2575.6723997211 1.46D-11 4.09D-11 8.24D-09 16051.4
4.76D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1242 -2575.6723997211 4.55D-13 4.26D-12 8.24D-09 16064.2
4.47D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1243 -2575.6723997211 -4.55D-13 1.03D-11 8.24D-09 16076.7
1.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1244 -2575.6723997212 -3.77D-11 3.75D-11 8.24D-09 16089.3
4.20D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1245 -2575.6723997211 4.23D-11 4.87D-11 8.24D-09 16101.9
5.63D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1246 -2575.6723997211 -7.73D-12 1.84D-11 8.24D-09 16114.5
2.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1247 -2575.6723997211 1.14D-11 1.78D-11 8.24D-09 16127.1
2.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1248 -2575.6723997211 2.27D-12 1.15D-10 8.24D-09 16139.9
1.34D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1249 -2575.6723997211 -1.41D-11 9.96D-11 8.24D-09 16152.6
1.16D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1250 -2575.6723997211 -6.82D-12 3.77D-12 8.24D-09 16165.2
3.85D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1251 -2575.6723997211 -6.37D-12 9.34D-12 8.24D-09 16177.8
9.64D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1252 -2575.6723997211 3.14D-11 2.77D-11 8.24D-09 16190.4
3.00D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1253 -2575.6723997211 1.82D-12 3.40D-11 8.24D-09 16203.1
3.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1254 -2575.6723997211 -3.59D-11 6.63D-11 8.24D-09 16216.0
7.69D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1255 -2575.6723997211 3.50D-11 5.21D-11 8.24D-09 16228.6
6.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1256 -2575.6723997211 -1.96D-11 9.43D-13 8.24D-09 16241.2
1.10D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1257 -2575.6723997211 -9.09D-13 1.77D-11 8.24D-09 16253.9
2.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1258 -2575.6723997211 -1.82D-12 1.14D-10 8.24D-09 16266.5
1.33D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1259 -2575.6723997211 1.05D-11 9.81D-11 8.24D-09 16279.1
1.14D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1260 -2575.6723997211 -8.64D-12 3.34D-12 8.24D-09 16291.7
3.41D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1261 -2575.6723997211 4.55D-12 1.17D-11 8.24D-09 16304.4
1.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1262 -2575.6723997211 -3.14D-11 5.86D-11 8.24D-09 16317.0
6.75D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1263 -2575.6723997211 3.87D-11 6.69D-11 8.24D-09 16329.6
7.78D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1264 -2575.6723997211 -3.18D-12 1.68D-11 8.24D-09 16342.2
1.94D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1265 -2575.6723997211 -1.91D-11 1.63D-11 8.24D-09 16354.8
1.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1266 -2575.6723997211 1.32D-11 1.05D-10 8.24D-09 16367.4
1.23D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1267 -2575.6723997211 4.09D-12 9.17D-11 8.24D-09 16380.0
1.07D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1268 -2575.6723997211 -2.27D-12 9.91D-13 8.24D-09 16392.6
1.04D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1269 -2575.6723997211 4.09D-12 7.66D-12 8.24D-09 16405.2
8.84D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1270 -2575.6723997211 7.73D-12 4.78D-11 8.24D-09 16417.8
5.56D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1271 -2575.6723997211 -1.46D-11 4.60D-11 8.24D-09 16430.3
5.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1272 -2575.6723997211 -1.64D-11 8.61D-12 8.24D-09 16442.9
9.35D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1273 -2575.6723997211 4.05D-11 1.73D-11 8.24D-09 16455.4
1.81D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1274 -2575.6723997211 -4.77D-11 6.03D-11 8.24D-09 16468.0
6.71D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1275 -2575.6723997211 6.09D-11 7.91D-11 8.24D-09 16480.6
9.13D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1276 -2575.6723997211 -3.46D-11 3.86D-11 8.24D-09 16493.2
4.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1277 -2575.6723997211 -7.28D-12 2.51D-11 8.24D-09 16505.8
2.92D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1278 -2575.6723997211 2.91D-11 1.62D-10 8.24D-09 16518.4
1.88D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1279 -2575.6723997211 -2.36D-11 1.40D-10 8.24D-09 16531.0
1.63D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1280 -2575.6723997211 -1.23D-11 7.57D-12 8.24D-09 16543.7
7.71D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1281 -2575.6723997211 4.50D-11 1.81D-11 8.24D-09 16556.3
1.85D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1282 -2575.6723997212 -7.41D-11 4.43D-11 8.24D-09 16568.9
4.55D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1283 -2575.6723997211 8.55D-11 3.66D-11 8.24D-09 16581.6
3.91D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1284 -2575.6723997211 -4.18D-11 7.69D-11 8.24D-09 16594.1
8.96D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1285 -2575.6723997211 2.73D-12 6.95D-11 8.24D-09 16606.8
8.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1286 -2575.6723997211 -5.91D-12 5.06D-12 8.24D-09 16619.4
5.15D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1287 -2575.6723997211 -7.73D-12 1.81D-11 8.24D-09 16632.1
2.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1288 -2575.6723997211 -7.28D-12 1.16D-10 8.24D-09 16644.7
1.35D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1289 -2575.6723997211 1.96D-11 1.02D-10 8.24D-09 16657.3
1.19D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1290 -2575.6723997211 -2.36D-11 9.20D-12 8.24D-09 16669.9
9.54D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1291 -2575.6723997211 -1.36D-11 2.26D-11 8.24D-09 16682.6
2.36D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1292 -2575.6723997211 5.96D-11 2.19D-11 8.24D-09 16695.2
2.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1293 -2575.6723997211 -4.05D-11 6.64D-11 8.24D-09 16707.8
7.73D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1294 -2575.6723997211 1.36D-11 5.83D-11 8.24D-09 16720.4
6.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1295 -2575.6723997211 -4.55D-13 3.80D-12 8.24D-09 16733.0
3.87D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1296 -2575.6723997211 1.27D-11 6.97D-12 8.24D-09 16745.7
7.23D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1297 -2575.6723997211 -3.82D-11 2.22D-11 8.24D-09 16758.3
2.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1298 -2575.6723997211 8.00D-11 1.09D-10 8.24D-09 16770.8
1.25D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1299 -2575.6723997211 -7.19D-11 1.23D-10 8.24D-09 16783.5
1.44D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1300 -2575.6723997211 1.23D-11 3.38D-11 8.24D-09 16796.1
3.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1301 -2575.6723997211 4.55D-12 1.12D-11 8.24D-09 16812.2
1.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1302 -2575.6723997211 -4.55D-12 7.16D-11 8.24D-09 16824.7
8.34D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1303 -2575.6723997211 -9.09D-13 6.53D-11 8.24D-09 16837.3
7.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1304 -2575.6723997211 -1.14D-11 6.45D-12 8.24D-09 16849.9
6.83D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1305 -2575.6723997211 2.00D-11 1.34D-11 8.24D-09 16862.5
1.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1306 -2575.6723997212 -4.41D-11 3.22D-11 8.24D-09 16875.1
3.29D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1307 -2575.6723997211 7.23D-11 2.37D-11 8.24D-09 16887.7
2.47D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1308 -2575.6723997211 -3.55D-11 3.62D-11 8.24D-09 16900.3
4.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1309 -2575.6723997211 -1.23D-11 2.34D-10 8.24D-09 16912.8
2.73D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1310 -2575.6723997211 -2.27D-12 2.03D-10 8.24D-09 16925.3
2.36D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1311 -2575.6723997211 1.05D-11 4.79D-12 8.24D-09 16938.0
4.88D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1312 -2575.6723997211 1.82D-12 1.14D-11 8.24D-09 16950.5
1.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1313 -2575.6723997211 2.73D-11 2.75D-11 8.24D-09 16963.2
2.81D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1314 -2575.6723997211 -3.87D-11 2.07D-11 8.24D-09 16975.8
2.15D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1315 -2575.6723997211 2.73D-12 3.06D-11 8.24D-09 16988.4
3.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1316 -2575.6723997211 1.96D-11 1.98D-10 8.24D-09 17000.9
2.30D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1317 -2575.6723997211 -1.91D-11 1.71D-10 8.24D-09 17013.6
2.00D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1318 -2575.6723997211 1.86D-11 2.13D-12 8.24D-09 17026.2
2.19D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1319 -2575.6723997211 -3.00D-11 5.01D-12 8.24D-09 17039.0
5.11D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1320 -2575.6723997211 4.14D-11 1.25D-11 8.24D-09 17051.6
1.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1321 -2575.6723997211 -4.05D-11 3.88D-11 8.24D-09 17064.3
4.23D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1322 -2575.6723997211 5.82D-11 4.83D-11 8.24D-09 17076.9
5.54D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1323 -2575.6723997211 -5.32D-11 2.25D-11 8.24D-09 17089.6
2.62D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1324 -2575.6723997211 2.14D-11 4.17D-12 8.24D-09 17102.2
4.85D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1325 -2575.6723997211 -1.14D-11 2.68D-11 8.24D-09 17116.2
3.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1326 -2575.6723997211 1.82D-12 1.73D-10 8.24D-09 17128.8
2.02D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1327 -2575.6723997211 -4.09D-12 1.50D-10 8.24D-09 17141.3
1.75D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1328 -2575.6723997211 3.64D-12 4.54D-12 8.24D-09 17154.0
4.73D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1329 -2575.6723997211 2.14D-11 1.41D-11 8.24D-09 17166.6
1.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1330 -2575.6723997212 -5.05D-11 6.85D-11 8.24D-09 17179.2
7.87D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1331 -2575.6723997211 4.77D-11 7.75D-11 8.24D-09 17191.8
9.02D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1332 -2575.6723997211 -1.05D-11 1.92D-11 8.24D-09 17204.3
2.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1333 -2575.6723997211 -5.46D-12 2.00D-11 8.24D-09 17216.9
2.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1334 -2575.6723997211 -7.28D-12 1.27D-10 8.24D-09 17229.5
1.48D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1335 -2575.6723997211 1.46D-11 1.13D-10 8.24D-09 17242.1
1.31D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1336 -2575.6723997211 7.28D-12 1.26D-11 8.24D-09 17254.7
1.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1337 -2575.6723997212 -4.55D-11 3.05D-11 8.24D-09 17267.3
3.14D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1338 -2575.6723997211 6.14D-11 2.59D-11 8.24D-09 17280.1
2.80D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1339 -2575.6723997211 -3.77D-11 6.11D-11 8.24D-09 17292.8
7.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1340 -2575.6723997211 7.73D-12 5.19D-11 8.24D-09 17305.3
6.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1341 -2575.6723997211 4.55D-13 5.13D-13 8.24D-09 17318.0
5.79D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1342 -2575.6723997211 -9.09D-13 5.38D-12 8.24D-09 17330.6
6.27D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1343 -2575.6723997211 -1.05D-11 3.47D-11 8.24D-09 17343.4
4.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1344 -2575.6723997211 1.68D-11 2.24D-10 8.24D-09 17356.0
2.61D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1345 -2575.6723997211 -4.09D-12 1.94D-10 8.24D-09 17368.7
2.27D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1346 -2575.6723997211 8.19D-12 3.47D-12 8.24D-09 17381.5
3.54D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1347 -2575.6723997211 -1.59D-11 8.50D-12 8.24D-09 17394.1
8.74D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1348 -2575.6723997211 -1.77D-11 2.37D-11 8.24D-09 17406.8
2.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1349 -2575.6723997211 8.55D-11 9.75D-11 8.24D-09 17419.6
1.10D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1350 -2575.6723997212 -1.00D-10 1.23D-10 8.24D-09 17432.3
1.42D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1351 -2575.6723997211 1.96D-11 4.79D-11 8.24D-09 17444.9
5.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1352 -2575.6723997211 6.82D-12 1.87D-13 8.24D-09 17457.6
1.87D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1353 -2575.6723997211 1.23D-11 7.10D-12 8.24D-09 17470.1
8.26D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1354 -2575.6723997211 -8.19D-12 4.56D-11 8.24D-09 17482.9
5.31D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1355 -2575.6723997211 -2.73D-12 4.07D-11 8.24D-09 17495.5
4.74D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1356 -2575.6723997211 6.82D-12 4.28D-12 8.24D-09 17509.4
4.76D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1357 -2575.6723997211 -1.73D-11 3.52D-11 8.24D-09 17521.9
4.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1358 -2575.6723997211 3.14D-11 2.24D-10 8.24D-09 17534.5
2.61D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1359 -2575.6723997211 -4.09D-12 1.97D-10 8.24D-09 17547.1
2.30D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1360 -2575.6723997212 -3.64D-11 2.05D-11 8.24D-09 17559.7
2.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1361 -2575.6723997211 7.59D-11 5.27D-11 8.24D-09 17572.3
5.56D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1362 -2575.6723997212 -8.05D-11 5.62D-11 8.24D-09 17585.3
6.30D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1363 -2575.6723997211 3.46D-11 2.91D-11 8.24D-09 17598.1
3.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1364 -2575.6723997211 -1.36D-12 3.22D-11 8.24D-09 17610.7
3.75D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1365 -2575.6723997211 -2.73D-12 2.08D-10 8.24D-09 17623.4
2.42D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1366 -2575.6723997211 -1.36D-12 1.80D-10 8.24D-09 17636.0
2.10D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1367 -2575.6723997211 -1.82D-12 4.97D-12 8.24D-09 17648.6
5.07D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1368 -2575.6723997211 -1.96D-11 1.24D-11 8.24D-09 17661.2
1.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1369 -2575.6723997211 5.41D-11 3.69D-11 8.24D-09 17673.9
3.99D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1370 -2575.6723997211 -4.87D-11 4.50D-11 8.24D-09 17686.5
5.15D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1371 -2575.6723997212 -1.00D-11 8.74D-11 8.24D-09 17699.2
1.01D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1372 -2575.6723997211 5.32D-11 6.75D-11 8.24D-09 17711.9
7.82D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1373 -2575.6723997211 -3.50D-11 5.20D-13 8.24D-09 17724.5
5.66D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1374 -2575.6723997211 6.37D-12 2.99D-12 8.24D-09 17737.1
3.40D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1375 -2575.6723997211 -5.91D-12 1.76D-11 8.24D-09 17749.7
2.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1376 -2575.6723997211 -4.09D-12 1.12D-10 8.24D-09 17762.3
1.30D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1377 -2575.6723997211 2.86D-11 9.80D-11 8.24D-09 17774.9
1.14D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1378 -2575.6723997211 -1.82D-12 1.09D-11 8.24D-09 17787.5
1.15D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1379 -2575.6723997212 -4.05D-11 3.68D-11 8.24D-09 17800.2
4.09D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1380 -2575.6723997211 4.77D-11 4.91D-11 8.24D-09 17812.8
5.67D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1381 -2575.6723997211 -3.18D-11 1.96D-11 8.24D-09 17825.3
2.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1382 -2575.6723997211 7.28D-12 2.10D-11 8.24D-09 17837.9
2.45D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1383 -2575.6723997211 4.09D-12 1.36D-10 8.24D-09 17850.5
1.58D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1384 -2575.6723997211 9.09D-13 1.18D-10 8.24D-09 17863.2
1.38D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1385 -2575.6723997211 -1.36D-12 2.85D-12 8.24D-09 17875.8
2.39D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1386 -2575.6723997211 -1.36D-12 6.99D-12 8.24D-09 17888.4
7.82D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1387 -2575.6723997211 -1.86D-11 3.83D-11 8.24D-09 17901.1
4.43D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1388 -2575.6723997211 2.59D-11 4.25D-11 8.24D-09 17913.6
4.94D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1389 -2575.6723997211 -1.27D-11 1.87D-11 8.24D-09 17926.2
2.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1390 -2575.6723997212 -3.64D-11 4.63D-11 8.24D-09 17938.9
5.14D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1391 -2575.6723997211 7.59D-11 6.06D-11 8.24D-09 17951.6
6.99D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1392 -2575.6723997211 -2.59D-11 2.99D-11 8.24D-09 17964.2
3.48D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1393 -2575.6723997211 0.00D+00 2.20D-11 8.24D-09 17976.9
2.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1394 -2575.6723997211 7.73D-12 1.42D-10 8.24D-09 17989.6
1.65D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1395 -2575.6723997211 -1.18D-11 1.23D-10 8.24D-09 18002.2
1.43D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1396 -2575.6723997211 0.00D+00 5.87D-12 8.24D-09 18014.8
6.00D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1397 -2575.6723997211 8.19D-12 1.48D-11 8.24D-09 18027.5
1.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1398 -2575.6723997211 -2.91D-11 4.76D-11 8.24D-09 18040.1
5.23D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1399 -2575.6723997211 4.14D-11 6.21D-11 8.24D-09 18052.8
7.14D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1400 -2575.6723997211 -3.27D-11 2.82D-11 8.24D-09 18065.6
3.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1401 -2575.6723997211 9.09D-12 4.70D-12 8.24D-09 18078.2
5.41D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1402 -2575.6723997211 -4.09D-12 2.91D-11 8.24D-09 18090.8
3.38D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1403 -2575.6723997211 -7.28D-12 1.87D-10 8.24D-09 18103.4
2.17D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1404 -2575.6723997211 1.73D-11 1.64D-10 8.24D-09 18116.1
1.91D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1405 -2575.6723997211 1.59D-11 1.08D-11 8.24D-09 18128.7
1.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1406 -2575.6723997212 -6.23D-11 2.52D-11 8.24D-09 18141.3
2.57D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1407 -2575.6723997211 6.46D-11 1.80D-11 8.24D-09 18153.9
1.85D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1408 -2575.6723997211 -2.09D-11 1.72D-11 8.24D-09 18166.6
2.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1409 -2575.6723997211 9.09D-13 1.11D-10 8.24D-09 18179.2
1.29D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1410 -2575.6723997211 -5.91D-12 9.67D-11 8.24D-09 18191.8
1.13D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1411 -2575.6723997211 1.14D-11 2.48D-12 8.24D-09 18204.5
2.55D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1412 -2575.6723997211 -2.23D-11 1.02D-11 8.24D-09 18217.1
1.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1413 -2575.6723997211 1.68D-11 5.61D-11 8.24D-09 18229.8
6.49D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1414 -2575.6723997211 1.82D-12 5.92D-11 8.24D-09 18242.4
6.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1415 -2575.6723997211 -2.50D-11 2.77D-11 8.24D-09 18255.0
3.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1416 -2575.6723997211 6.68D-11 8.93D-11 8.24D-09 18267.8
1.01D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1417 -2575.6723997211 -6.14D-11 1.12D-10 8.24D-09 18280.4
1.30D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1418 -2575.6723997211 8.19D-12 4.36D-11 8.24D-09 18293.0
5.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1419 -2575.6723997211 1.18D-11 1.92D-12 8.24D-09 18305.7
2.02D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1420 -2575.6723997211 -8.64D-12 3.93D-12 8.24D-09 18318.3
4.15D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1421 -2575.6723997211 6.82D-12 1.48D-11 8.24D-09 18331.1
1.66D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1422 -2575.6723997211 -1.73D-11 8.20D-11 8.24D-09 18343.7
9.49D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1423 -2575.6723997211 2.46D-11 8.33D-11 8.24D-09 18356.4
9.70D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1424 -2575.6723997211 -7.73D-12 1.52D-11 8.24D-09 18369.0
1.74D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1425 -2575.6723997211 9.09D-12 1.38D-12 8.24D-09 18381.6
1.41D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1426 -2575.6723997211 -8.19D-12 3.77D-12 8.24D-09 18394.3
4.01D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1427 -2575.6723997211 -2.27D-12 1.51D-11 8.24D-09 18406.8
1.71D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1428 -2575.6723997211 -1.77D-11 8.64D-11 8.24D-09 18419.4
1.00D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1429 -2575.6723997211 2.86D-11 8.48D-11 8.24D-09 18432.9
9.87D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1430 -2575.6723997211 7.28D-12 3.34D-11 8.24D-09 18445.5
3.69D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1431 -2575.6723997211 -3.46D-11 2.00D-11 8.24D-09 18458.1
2.15D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1432 -2575.6723997211 1.05D-11 1.02D-11 8.24D-09 18470.7
1.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1433 -2575.6723997211 9.55D-12 6.56D-11 8.24D-09 18483.3
7.64D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1434 -2575.6723997211 -4.09D-12 5.71D-11 8.24D-09 18496.0
6.65D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1435 -2575.6723997211 4.09D-12 4.12D-12 8.24D-09 18508.6
4.37D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1436 -2575.6723997211 -2.05D-11 1.58D-11 8.24D-09 18521.2
1.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1437 -2575.6723997212 -1.82D-11 8.89D-11 8.24D-09 18533.8
1.03D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1438 -2575.6723997211 2.82D-11 8.83D-11 8.24D-09 18546.5
1.03D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1439 -2575.6723997211 2.68D-11 1.49D-11 8.24D-09 18559.1
1.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1440 -2575.6723997211 -2.77D-11 5.26D-12 8.24D-09 18571.8
5.31D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1441 -2575.6723997211 3.64D-12 9.34D-12 8.24D-09 18584.5
1.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1442 -2575.6723997211 1.09D-11 4.81D-11 8.24D-09 18597.0
5.54D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1443 -2575.6723997212 -3.77D-11 5.38D-11 8.24D-09 18609.6
6.25D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1444 -2575.6723997212 4.09D-12 3.05D-11 8.24D-09 18622.2
3.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1445 -2575.6723997211 4.59D-11 2.43D-11 8.24D-09 18634.9
2.65D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1446 -2575.6723997212 -4.82D-11 2.13D-10 8.24D-09 18647.5
2.48D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1447 -2575.6723997211 3.91D-11 1.89D-10 8.24D-09 18660.1
2.20D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1448 -2575.6723997211 1.96D-11 2.37D-11 8.24D-09 18672.7
2.47D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1449 -2575.6723997211 -4.59D-11 1.72D-11 8.24D-09 18685.4
1.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1450 -2575.6723997211 1.23D-11 8.57D-11 8.24D-09 18698.0
9.99D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1451 -2575.6723997211 1.46D-11 7.49D-11 8.24D-09 18710.5
8.73D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1452 -2575.6723997211 -1.32D-11 1.95D-12 8.24D-09 18723.2
2.07D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1453 -2575.6723997211 1.36D-11 2.00D-11 8.24D-09 18736.0
1.99D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1454 -2575.6723997211 -3.41D-11 2.57D-11 8.24D-09 18750.1
2.71D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1455 -2575.6723997211 4.77D-11 9.64D-11 8.24D-09 18762.8
1.12D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1456 -2575.6723997211 -2.59D-11 1.01D-10 8.24D-09 18775.4
1.18D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1457 -2575.6723997211 -6.82D-12 2.04D-11 8.24D-09 18788.1
2.33D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1458 -2575.6723997211 5.91D-12 6.93D-12 8.24D-09 18800.8
7.89D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1459 -2575.6723997211 -3.18D-12 4.10D-11 8.24D-09 18813.4
4.76D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1460 -2575.6723997211 3.18D-12 3.88D-11 8.24D-09 18826.0
4.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1461 -2575.6723997211 -1.32D-11 2.95D-11 8.24D-09 18838.7
3.40D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1462 -2575.6723997211 -1.05D-11 1.83D-10 8.24D-09 18851.3
2.13D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1463 -2575.6723997211 3.41D-11 1.66D-10 8.24D-09 18864.0
1.93D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1464 -2575.6723997211 2.27D-11 2.99D-11 8.24D-09 18876.7
3.17D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1465 -2575.6723997211 -5.59D-11 1.90D-11 8.24D-09 18889.4
1.97D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1466 -2575.6723997211 3.64D-11 6.37D-12 8.24D-09 18902.1
7.33D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1467 -2575.6723997211 -1.46D-11 3.92D-11 8.24D-09 18914.7
4.56D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1468 -2575.6723997211 2.73D-12 3.54D-11 8.24D-09 18927.3
4.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1469 -2575.6723997211 -1.64D-11 1.43D-11 8.24D-09 18939.9
1.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1470 -2575.6723997211 3.14D-11 8.44D-11 8.24D-09 18952.6
9.79D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1471 -2575.6723997211 -9.55D-12 7.78D-11 8.24D-09 18965.3
9.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1472 -2575.6723997212 -3.64D-11 2.52D-11 8.24D-09 18977.9
2.73D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1473 -2575.6723997211 8.73D-11 9.42D-11 8.24D-09 18990.5
1.07D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1474 -2575.6723997211 -7.00D-11 1.18D-10 8.24D-09 19003.1
1.37D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1475 -2575.6723997211 -1.82D-12 4.61D-11 8.24D-09 19015.8
5.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1476 -2575.6723997211 -5.91D-12 2.38D-12 8.24D-09 19028.5
2.77D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1477 -2575.6723997211 2.27D-12 1.20D-11 8.24D-09 19041.0
1.40D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1478 -2575.6723997211 1.09D-11 7.76D-11 8.24D-09 19053.7
9.04D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1479 -2575.6723997211 4.09D-12 6.88D-11 8.24D-09 19066.3
8.02D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1480 -2575.6723997211 5.46D-12 1.10D-12 8.24D-09 19079.1
1.12D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1481 -2575.6723997211 4.55D-13 1.29D-11 8.24D-09 19091.7
1.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1482 -2575.6723997211 -1.00D-11 8.16D-11 8.24D-09 19104.4
9.50D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1483 -2575.6723997211 6.37D-12 7.24D-11 8.24D-09 19117.1
8.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1484 -2575.6723997211 -8.64D-12 9.06D-12 8.24D-09 19129.7
9.53D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1485 -2575.6723997211 3.05D-11 2.58D-11 8.24D-09 19142.4
2.80D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1486 -2575.6723997211 -4.05D-11 3.19D-11 8.24D-09 19154.9
3.65D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1487 -2575.6723997211 3.64D-12 1.09D-10 8.24D-09 19167.4
1.27D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1488 -2575.6723997211 3.00D-11 9.55D-11 8.24D-09 19180.0
1.11D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1489 -2575.6723997211 -2.27D-12 6.41D-12 8.24D-09 19192.7
6.64D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1490 -2575.6723997211 -3.37D-11 1.65D-11 8.24D-09 19205.3
1.74D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1491 -2575.6723997211 5.37D-11 6.25D-11 8.24D-09 19218.0
7.02D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1492 -2575.6723997212 -6.73D-11 8.32D-11 8.24D-09 19233.3
9.63D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1493 -2575.6723997211 2.50D-11 3.60D-11 8.24D-09 19245.9
4.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1494 -2575.6723997211 1.41D-11 3.17D-12 8.24D-09 19258.5
3.23D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1495 -2575.6723997211 -2.05D-11 7.65D-12 8.24D-09 19271.2
7.83D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1496 -2575.6723997211 4.27D-11 1.99D-11 8.24D-09 19284.9
2.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1497 -2575.6723997212 -7.69D-11 7.06D-11 8.24D-09 19297.6
7.86D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1498 -2575.6723997211 7.96D-11 9.22D-11 8.24D-09 19310.1
1.06D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1499 -2575.6723997211 -3.05D-11 4.25D-11 8.24D-09 19322.9
4.94D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1500 -2575.6723997211 4.09D-12 8.69D-13 8.24D-09 19335.6
9.18D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1501 -2575.6723997211 -1.00D-11 1.16D-11 8.24D-09 19348.2
1.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1502 -2575.6723997211 1.18D-11 7.49D-11 8.24D-09 19360.8
8.73D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1503 -2575.6723997211 -3.64D-12 6.44D-11 8.24D-09 19373.5
7.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1504 -2575.6723997211 -6.82D-12 3.45D-12 8.24D-09 19386.1
3.54D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1505 -2575.6723997211 -1.18D-11 8.27D-12 8.24D-09 19398.8
8.51D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1506 -2575.6723997211 3.64D-11 2.35D-11 8.24D-09 19411.4
2.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1507 -2575.6723997212 -8.19D-11 1.00D-10 8.24D-09 19424.0
1.14D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1508 -2575.6723997211 7.64D-11 1.24D-10 8.24D-09 19436.7
1.44D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1509 -2575.6723997211 -1.82D-11 4.57D-11 8.24D-09 19449.4
5.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1510 -2575.6723997211 -1.59D-11 1.91D-12 8.24D-09 19462.0
2.20D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1511 -2575.6723997211 4.55D-12 9.24D-12 8.24D-09 19474.6
1.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1512 -2575.6723997211 1.36D-11 5.87D-11 8.24D-09 19487.3
6.83D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1513 -2575.6723997211 -2.73D-12 5.22D-11 8.24D-09 19499.9
6.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1514 -2575.6723997211 -9.09D-12 5.86D-12 8.24D-09 19512.5
6.06D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1515 -2575.6723997211 8.64D-12 1.36D-11 8.24D-09 19525.2
1.40D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1516 -2575.6723997212 -3.87D-11 3.73D-11 8.24D-09 19537.9
3.97D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1517 -2575.6723997211 7.28D-11 4.15D-11 8.24D-09 19550.6
4.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1518 -2575.6723997211 -1.77D-11 9.38D-11 8.24D-09 19563.2
1.09D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1519 -2575.6723997211 -2.68D-11 7.55D-11 8.24D-09 19575.8
8.77D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1520 -2575.6723997211 -6.82D-12 2.34D-13 8.24D-09 19588.5
2.33D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1521 -2575.6723997211 1.41D-11 1.88D-12 8.24D-09 19601.1
2.16D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1522 -2575.6723997211 4.09D-12 1.15D-11 8.24D-09 19613.8
1.33D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1523 -2575.6723997211 -1.05D-11 7.35D-11 8.24D-09 19626.4
8.56D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1524 -2575.6723997211 6.82D-12 6.44D-11 8.24D-09 19639.0
7.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1525 -2575.6723997211 -5.91D-12 4.71D-12 8.24D-09 19651.7
4.80D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1526 -2575.6723997211 1.82D-11 1.23D-11 8.24D-09 19664.4
1.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1527 -2575.6723997212 -4.27D-11 4.18D-11 8.24D-09 19677.1
4.63D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1528 -2575.6723997211 4.41D-11 5.44D-11 8.24D-09 19690.5
6.27D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1529 -2575.6723997211 4.09D-12 2.44D-11 8.24D-09 19703.2
2.84D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1530 -2575.6723997211 -1.91D-11 6.19D-13 8.24D-09 19715.8
7.10D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1531 -2575.6723997211 -7.28D-12 3.78D-12 8.24D-09 19728.5
4.39D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1532 -2575.6723997211 6.82D-12 2.42D-11 8.24D-09 19741.1
2.82D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1533 -2575.6723997211 5.91D-12 1.56D-10 8.24D-09 19753.8
1.82D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1534 -2575.6723997211 -1.00D-11 1.35D-10 8.24D-09 19766.4
1.57D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1535 -2575.6723997211 -5.91D-12 3.77D-12 8.24D-09 19779.0
3.86D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1536 -2575.6723997211 -2.27D-12 1.36D-11 8.24D-09 19791.6
1.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1537 -2575.6723997212 -1.32D-11 7.01D-11 8.24D-09 19804.3
8.08D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1538 -2575.6723997211 2.41D-11 7.78D-11 8.24D-09 19816.9
9.04D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1539 -2575.6723997211 1.55D-11 1.73D-11 8.24D-09 19829.6
1.99D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1540 -2575.6723997211 -9.09D-12 2.15D-11 8.24D-09 19842.1
2.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1541 -2575.6723997211 1.82D-12 1.38D-10 8.24D-09 19854.8
1.61D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1542 -2575.6723997211 4.09D-12 1.20D-10 8.24D-09 19867.5
1.39D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1543 -2575.6723997211 1.36D-11 6.15D-12 8.24D-09 19880.2
6.42D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1544 -2575.6723997211 -3.59D-11 2.28D-11 8.24D-09 19892.9
2.55D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1545 -2575.6723997211 5.96D-11 1.24D-10 8.24D-09 19905.5
1.43D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1546 -2575.6723997212 -6.91D-11 1.29D-10 8.24D-09 19918.1
1.50D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1547 -2575.6723997211 1.77D-11 2.51D-11 8.24D-09 19931.3
2.87D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1548 -2575.6723997211 1.23D-11 8.53D-12 8.24D-09 19944.0
9.53D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1549 -2575.6723997211 4.55D-13 5.01D-11 8.24D-09 19956.6
5.82D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1550 -2575.6723997211 -1.55D-11 4.74D-11 8.24D-09 19969.3
5.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1551 -2575.6723997212 -8.64D-12 1.09D-11 8.24D-09 19981.9
1.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1552 -2575.6723997211 5.23D-11 2.63D-11 8.24D-09 19994.6
2.80D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1553 -2575.6723997211 -3.32D-11 2.97D-11 8.24D-09 20007.2
3.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1554 -2575.6723997211 -8.64D-12 9.98D-11 8.24D-09 20019.8
1.16D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1555 -2575.6723997211 -4.55D-12 8.69D-11 8.24D-09 20032.4
1.01D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1556 -2575.6723997211 9.09D-12 4.83D-12 8.24D-09 20045.1
4.94D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1557 -2575.6723997211 -4.55D-12 1.15D-11 8.24D-09 20057.8
1.17D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1558 -2575.6723997211 3.14D-11 2.85D-11 8.24D-09 20070.5
2.94D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1559 -2575.6723997211 -3.32D-11 2.43D-11 8.24D-09 20083.1
2.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1560 -2575.6723997211 8.19D-12 6.28D-11 8.24D-09 20095.8
7.31D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1561 -2575.6723997211 3.64D-12 5.30D-11 8.24D-09 20108.5
6.17D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1562 -2575.6723997211 4.55D-12 3.45D-12 8.24D-09 20121.0
3.58D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1563 -2575.6723997212 -2.77D-11 7.70D-12 8.24D-09 20133.7
7.86D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1564 -2575.6723997211 3.77D-11 1.94D-11 8.24D-09 20146.3
2.02D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1565 -2575.6723997212 -8.59D-11 6.21D-11 8.24D-09 20158.9
6.81D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1566 -2575.6723997211 9.96D-11 7.79D-11 8.24D-09 20171.6
8.95D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1567 -2575.6723997211 -4.23D-11 3.44D-11 8.24D-09 20184.2
4.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1568 -2575.6723997211 5.91D-12 4.47D-12 8.24D-09 20196.9
5.08D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1569 -2575.6723997211 -1.82D-12 2.61D-11 8.24D-09 20209.6
3.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1570 -2575.6723997211 1.73D-11 1.66D-10 8.24D-09 20222.3
1.94D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1571 -2575.6723997211 -2.59D-11 1.47D-10 8.24D-09 20235.0
1.71D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1572 -2575.6723997212 -4.55D-12 1.61D-11 8.24D-09 20248.3
1.67D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1573 -2575.6723997211 6.32D-11 4.11D-11 8.24D-09 20261.3
4.34D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1574 -2575.6723997212 -6.87D-11 4.39D-11 8.24D-09 20274.0
4.93D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1575 -2575.6723997212 2.73D-12 1.05D-10 8.24D-09 20286.6
1.22D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1576 -2575.6723997211 3.55D-11 8.41D-11 8.24D-09 20299.4
9.77D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1577 -2575.6723997211 -1.41D-11 3.80D-12 8.24D-09 20312.0
4.30D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1578 -2575.6723997211 4.55D-12 1.62D-11 8.24D-09 20324.7
1.87D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1579 -2575.6723997212 -2.41D-11 1.01D-10 8.24D-09 20337.4
1.18D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1580 -2575.6723997211 1.82D-11 9.06D-11 8.24D-09 20350.0
1.05D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1581 -2575.6723997211 1.14D-11 1.61D-11 8.24D-09 20362.7
1.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1582 -2575.6723997212 -4.87D-11 4.58D-11 8.24D-09 20375.4
4.97D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1583 -2575.6723997211 4.82D-11 5.69D-11 8.24D-09 20388.0
6.51D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1584 -2575.6723997211 -2.09D-11 2.28D-11 8.24D-09 20400.8
2.66D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1585 -2575.6723997211 9.09D-12 2.57D-11 8.24D-09 20413.5
2.99D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1586 -2575.6723997211 4.55D-13 1.66D-10 8.24D-09 20426.1
1.93D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1587 -2575.6723997211 -1.05D-11 1.44D-10 8.24D-09 20438.7
1.68D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1588 -2575.6723997211 1.64D-11 3.36D-12 8.24D-09 20451.4
3.55D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1589 -2575.6723997211 -1.68D-11 1.08D-11 8.24D-09 20464.1
1.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1590 -2575.6723997211 2.50D-11 5.64D-11 8.24D-09 20476.7
6.50D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1591 -2575.6723997211 -9.55D-12 6.21D-11 8.24D-09 20489.3
7.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1592 -2575.6723997212 -3.14D-11 3.64D-11 8.24D-09 20502.4
4.09D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1593 -2575.6723997211 4.77D-11 2.13D-11 8.24D-09 20515.0
2.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1594 -2575.6723997211 -2.64D-11 2.18D-12 8.24D-09 20527.7
2.02D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1595 -2575.6723997211 -4.55D-13 8.49D-12 8.24D-09 20540.3
9.90D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1596 -2575.6723997211 1.82D-12 5.49D-11 8.24D-09 20553.4
6.39D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1597 -2575.6723997211 -2.27D-12 4.57D-11 8.24D-09 20566.0
5.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1598 -2575.6723997211 6.37D-12 3.84D-12 8.24D-09 20578.7
3.54D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1599 -2575.6723997211 -7.73D-12 4.56D-12 8.24D-09 20592.0
4.48D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1600 -2575.6723997212 -9.09D-12 1.89D-11 8.24D-09 20605.1
2.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1601 -2575.6723997211 2.36D-11 1.18D-10 8.24D-09 20617.9
1.38D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1602 -2575.6723997211 -1.23D-11 1.06D-10 8.24D-09 20630.6
1.24D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1603 -2575.6723997212 -2.55D-11 1.61D-11 8.24D-09 20643.7
1.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1604 -2575.6723997211 6.46D-11 3.95D-11 8.24D-09 20656.6
4.15D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1605 -2575.6723997212 -7.41D-11 4.08D-11 8.24D-09 20670.0
4.55D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1606 -2575.6723997211 3.55D-11 9.56D-11 8.24D-09 20682.7
1.11D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1607 -2575.6723997211 1.96D-11 7.94D-11 8.24D-09 20695.4
9.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1608 -2575.6723997211 -1.46D-11 4.08D-12 8.24D-09 20708.5
4.61D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1609 -2575.6723997211 -7.73D-12 1.69D-11 8.24D-09 20753.1
1.94D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1610 -2575.6723997211 1.41D-11 1.04D-10 8.24D-09 20765.7
1.21D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1611 -2575.6723997211 -6.82D-12 9.64D-11 8.24D-09 20778.8
1.12D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1612 -2575.6723997212 -2.73D-11 1.96D-11 8.24D-09 20791.9
2.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1613 -2575.6723997211 8.59D-11 5.06D-11 8.24D-09 20804.7
5.46D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1614 -2575.6723997212 -7.46D-11 6.07D-11 8.24D-09 20817.5
6.93D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1615 -2575.6723997212 -4.55D-13 2.55D-11 8.24D-09 20830.1
2.97D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1616 -2575.6723997211 1.86D-11 1.63D-11 8.24D-09 20843.0
1.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1617 -2575.6723997211 4.55D-12 1.05D-10 8.24D-09 20856.0
1.22D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1618 -2575.6723997211 -5.00D-12 9.17D-11 8.24D-09 20869.0
1.07D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1619 -2575.6723997211 -5.00D-12 6.10D-12 8.24D-09 20881.7
6.15D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1620 -2575.6723997211 3.05D-11 1.67D-11 8.24D-09 20894.7
1.81D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1621 -2575.6723997212 -6.82D-11 7.75D-11 8.24D-09 20907.4
8.87D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1622 -2575.6723997211 6.23D-11 9.10D-11 8.24D-09 20920.0
1.06D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1623 -2575.6723997211 -2.14D-11 2.93D-11 8.24D-09 20933.2
3.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1624 -2575.6723997211 -1.18D-11 3.66D-12 8.24D-09 20945.9
4.26D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1625 -2575.6723997211 1.55D-11 2.34D-11 8.24D-09 20958.7
2.73D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1626 -2575.6723997211 5.00D-12 1.51D-10 8.24D-09 20971.2
1.76D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1627 -2575.6723997211 -7.73D-12 1.31D-10 8.24D-09 20983.8
1.53D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1628 -2575.6723997211 -1.09D-11 4.75D-12 8.24D-09 20996.5
4.99D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1629 -2575.6723997211 2.18D-11 1.66D-11 8.24D-09 21009.2
1.84D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1630 -2575.6723997212 -6.28D-11 8.82D-11 8.24D-09 21021.8
1.02D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1631 -2575.6723997211 6.32D-11 9.39D-11 8.24D-09 21034.5
1.09D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1632 -2575.6723997211 -1.05D-11 1.81D-11 8.24D-09 21047.1
2.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1633 -2575.6723997211 -1.00D-11 2.16D-11 8.24D-09 21059.8
2.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1634 -2575.6723997212 -1.18D-11 1.38D-10 8.24D-09 21072.5
1.60D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1635 -2575.6723997211 1.91D-11 1.20D-10 8.24D-09 21085.1
1.39D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1636 -2575.6723997211 6.82D-12 1.17D-11 8.24D-09 21098.6
1.21D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1637 -2575.6723997212 -4.68D-11 3.40D-11 8.24D-09 21111.3
3.67D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1638 -2575.6723997211 5.73D-11 4.09D-11 8.24D-09 21124.0
4.66D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1639 -2575.6723997211 -1.41D-11 8.45D-11 8.24D-09 21136.7
9.80D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1640 -2575.6723997211 -1.46D-11 6.48D-11 8.24D-09 21149.4
7.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1641 -2575.6723997211 9.55D-12 6.30D-12 8.24D-09 21162.2
7.31D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1642 -2575.6723997211 8.64D-12 3.82D-11 8.24D-09 21174.9
4.45D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1643 -2575.6723997211 -4.09D-12 2.46D-10 8.24D-09 21187.5
2.87D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1644 -2575.6723997211 -1.23D-11 2.14D-10 8.24D-09 21200.2
2.50D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1645 -2575.6723997211 -1.82D-12 1.02D-11 8.24D-09 21212.9
1.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1646 -2575.6723997211 4.59D-11 2.41D-11 8.24D-09 21225.5
2.46D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1647 -2575.6723997212 -6.73D-11 1.74D-11 8.24D-09 21238.1
1.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1648 -2575.6723997211 2.96D-11 8.30D-12 8.24D-09 21250.7
9.65D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1649 -2575.6723997211 -1.36D-12 5.32D-11 8.24D-09 21263.3
6.20D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1650 -2575.6723997212 -9.55D-12 4.96D-11 8.24D-09 21276.1
5.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1651 -2575.6723997211 1.05D-11 3.43D-12 8.24D-09 21288.7
3.52D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1652 -2575.6723997212 -3.46D-11 3.26D-11 8.24D-09 21301.3
3.77D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1653 -2575.6723997211 5.09D-11 2.05D-10 8.24D-09 21313.9
2.38D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1654 -2575.6723997211 -1.86D-11 1.84D-10 8.24D-09 21326.6
2.14D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1655 -2575.6723997212 -5.14D-11 2.84D-11 8.24D-09 21339.3
2.98D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1656 -2575.6723997211 6.37D-11 1.92D-11 8.24D-09 21351.9
1.98D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1657 -2575.6723997211 -1.68D-11 5.89D-12 8.24D-09 21366.0
5.89D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1658 -2575.6723997211 1.82D-12 4.96D-12 8.24D-09 21378.6
5.34D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1659 -2575.6723997211 6.82D-12 2.18D-11 8.24D-09 21391.1
2.48D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1660 -2575.6723997212 -3.77D-11 1.29D-10 8.24D-09 21403.7
1.50D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1661 -2575.6723997211 4.41D-11 1.23D-10 8.24D-09 21417.5
1.44D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1662 -2575.6723997211 -5.46D-12 1.36D-11 8.24D-09 21430.2
1.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1663 -2575.6723997211 -4.09D-12 8.71D-12 8.24D-09 21442.9
1.00D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1664 -2575.6723997212 -1.50D-11 5.38D-11 8.24D-09 21455.7
6.26D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1665 -2575.6723997211 3.05D-11 5.01D-11 8.24D-09 21468.3
5.84D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1666 -2575.6723997212 -2.46D-11 8.57D-12 8.24D-09 21480.9
8.78D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1667 -2575.6723997212 -1.91D-11 2.56D-11 8.24D-09 21493.5
2.75D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1668 -2575.6723997211 4.55D-11 2.92D-11 8.24D-09 21506.2
3.33D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1669 -2575.6723997211 -1.14D-11 9.66D-11 8.24D-09 21518.8
1.13D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1670 -2575.6723997212 -1.41D-11 8.71D-11 8.24D-09 21531.5
1.01D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1671 -2575.6723997212 -5.00D-12 6.99D-12 8.24D-09 21544.2
7.19D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1672 -2575.6723997211 3.00D-11 2.08D-11 8.24D-09 21557.0
2.25D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1673 -2575.6723997212 -6.50D-11 9.27D-11 8.24D-09 21569.6
1.06D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1674 -2575.6723997211 7.41D-11 1.11D-10 8.24D-09 21582.3
1.29D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1675 -2575.6723997212 -3.87D-11 3.76D-11 8.24D-09 21595.0
4.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1676 -2575.6723997212 -5.00D-12 1.96D-12 8.24D-09 21607.6
2.02D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1677 -2575.6723997211 1.59D-11 5.65D-12 8.24D-09 21620.3
6.07D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1678 -2575.6723997211 5.46D-12 2.46D-11 8.24D-09 21632.9
2.80D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1679 -2575.6723997212 -4.55D-11 1.45D-10 8.24D-09 21645.6
1.69D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1680 -2575.6723997211 3.50D-11 1.40D-10 8.24D-09 21661.2
1.63D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1681 -2575.6723997211 1.05D-11 1.86D-11 8.24D-09 21676.8
2.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1682 -2575.6723997211 -1.05D-11 1.78D-12 8.24D-09 21689.4
1.83D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1683 -2575.6723997211 1.73D-11 4.97D-12 8.24D-09 21702.1
5.31D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1684 -2575.6723997212 -2.73D-11 2.05D-11 8.24D-09 21714.7
2.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1685 -2575.6723997211 4.91D-11 1.19D-10 8.24D-09 21727.4
1.38D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1686 -2575.6723997212 -5.41D-11 1.16D-10 8.24D-09 21740.1
1.35D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1687 -2575.6723997212 1.05D-11 1.58D-11 8.24D-09 21752.8
1.80D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1688 -2575.6723997212 1.36D-12 4.32D-12 8.24D-09 21765.6
4.83D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1689 -2575.6723997211 8.64D-12 2.36D-11 8.24D-09 21778.2
2.73D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1690 -2575.6723997212 -3.18D-11 1.48D-10 8.24D-09 21790.7
1.73D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1691 -2575.6723997212 1.41D-11 1.33D-10 8.24D-09 21803.4
1.55D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1692 -2575.6723997211 3.68D-11 2.07D-11 8.24D-09 21816.0
2.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1693 -2575.6723997212 -8.23D-11 5.87D-11 8.24D-09 21828.5
6.38D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1694 -2575.6723997211 1.00D-10 7.31D-11 8.24D-09 21841.2
8.37D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1695 -2575.6723997211 -2.77D-11 3.35D-11 8.24D-09 21853.9
3.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1696 -2575.6723997211 -6.37D-12 1.53D-12 8.24D-09 21866.6
1.78D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1697 -2575.6723997211 -8.19D-12 9.84D-12 8.24D-09 21879.5
1.15D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1698 -2575.6723997211 5.91D-12 6.36D-11 8.24D-09 21892.2
7.40D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1699 -2575.6723997212 -1.05D-11 5.63D-11 8.24D-09 21905.1
6.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1700 -2575.6723997211 5.00D-12 2.09D-12 8.24D-09 21917.8
2.36D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1701 -2575.6723997211 7.73D-12 2.32D-11 8.24D-09 21930.4
2.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1702 -2575.6723997212 -1.18D-11 1.49D-10 8.24D-09 21943.0
1.74D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1703 -2575.6723997211 8.64D-12 1.30D-10 8.24D-09 21955.8
1.52D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1704 -2575.6723997212 -1.77D-11 7.91D-12 8.24D-09 21968.4
8.07D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1705 -2575.6723997212 -1.68D-11 1.97D-11 8.24D-09 21981.2
2.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1706 -2575.6723997211 7.82D-11 5.83D-11 8.24D-09 21993.8
6.30D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1707 -2575.6723997212 -7.69D-11 7.03D-11 8.24D-09 22006.5
8.03D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1708 -2575.6723997212 2.59D-11 3.69D-11 8.24D-09 22019.2
4.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1709 -2575.6723997212 -3.18D-12 3.60D-11 8.24D-09 22031.9
4.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1710 -2575.6723997211 1.05D-11 2.33D-10 8.24D-09 22044.5
2.71D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1711 -2575.6723997211 5.91D-12 2.02D-10 8.24D-09 22057.2
2.35D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1712 -2575.6723997211 -1.82D-12 3.94D-13 8.24D-09 22069.9
4.01D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1713 -2575.6723997211 -4.09D-12 9.63D-13 8.24D-09 22082.5
9.90D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1714 -2575.6723997212 -8.19D-12 2.80D-12 8.24D-09 22095.2
3.02D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1715 -2575.6723997212 -8.64D-12 1.24D-11 8.24D-09 22108.0
1.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1716 -2575.6723997211 3.73D-11 7.40D-11 8.24D-09 22120.6
8.60D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1717 -2575.6723997212 -2.73D-11 7.19D-11 8.24D-09 22133.7
8.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1718 -2575.6723997212 -1.46D-11 1.97D-11 8.24D-09 22146.3
2.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1719 -2575.6723997211 5.00D-11 4.65D-11 8.24D-09 22159.0
4.97D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1720 -2575.6723997212 -7.50D-11 5.37D-11 8.24D-09 22171.8
6.10D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1721 -2575.6723997212 3.82D-11 1.90D-11 8.24D-09 22184.7
2.21D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1722 -2575.6723997211 1.18D-11 4.13D-11 8.24D-09 22197.4
4.81D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1723 -2575.6723997212 -1.91D-11 3.57D-11 8.24D-09 22210.0
4.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1724 -2575.6723997212 7.28D-12 2.00D-12 8.24D-09 22222.6
2.04D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1725 -2575.6723997212 -1.27D-11 4.87D-12 8.24D-09 22235.3
5.00D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1726 -2575.6723997211 2.59D-11 1.33D-11 8.24D-09 22247.9
1.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1727 -2575.6723997212 -3.96D-11 5.23D-11 8.24D-09 22260.7
5.90D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1728 -2575.6723997211 4.23D-11 6.61D-11 8.24D-09 22273.4
7.66D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1729 -2575.6723997211 6.82D-12 2.27D-11 8.24D-09 22286.0
2.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1730 -2575.6723997212 -3.05D-11 2.54D-11 8.24D-09 22298.7
2.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1731 -2575.6723997212 -5.00D-12 1.63D-10 8.24D-09 22311.4
1.90D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1732 -2575.6723997211 3.14D-11 1.43D-10 8.24D-09 22324.0
1.66D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1733 -2575.6723997212 -2.77D-11 9.80D-12 8.24D-09 22336.6
1.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1734 -2575.6723997212 -1.86D-11 2.38D-11 8.24D-09 22349.2
2.47D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1735 -2575.6723997211 4.82D-11 2.12D-11 8.24D-09 22362.0
2.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1736 -2575.6723997211 -1.36D-11 5.84D-11 8.24D-09 22374.6
6.81D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1737 -2575.6723997211 2.73D-12 5.13D-11 8.24D-09 22387.3
5.98D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1738 -2575.6723997211 -1.82D-12 1.95D-11 8.24D-09 22400.1
1.93D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1739 -2575.6723997212 -5.00D-12 1.97D-11 8.24D-09 22412.8
1.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1740 -2575.6723997212 -1.00D-11 2.01D-11 8.24D-09 22425.5
2.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1741 -2575.6723997211 4.27D-11 1.03D-10 8.24D-09 22438.1
1.18D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1742 -2575.6723997212 -5.37D-11 1.13D-10 8.24D-09 22450.8
1.32D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1743 -2575.6723997212 1.27D-11 2.80D-11 8.24D-09 22463.5
3.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1744 -2575.6723997211 1.41D-11 9.00D-12 8.24D-09 22476.2
1.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1745 -2575.6723997211 -4.09D-12 5.77D-11 8.24D-09 22488.9
6.72D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1746 -2575.6723997212 -1.18D-11 4.88D-11 8.24D-09 22501.6
5.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1747 -2575.6723997212 8.64D-12 4.87D-12 8.24D-09 22514.3
5.24D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1748 -2575.6723997212 -1.82D-12 3.17D-11 8.24D-09 22527.1
3.65D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1749 -2575.6723997212 -1.82D-11 1.97D-10 8.24D-09 22539.7
2.29D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1750 -2575.6723997212 2.14D-11 1.78D-10 8.24D-09 22552.4
2.08D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1751 -2575.6723997212 -2.27D-12 1.07D-11 8.24D-09 22565.2
1.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1752 -2575.6723997212 -9.09D-13 5.71D-12 8.24D-09 22578.9
6.50D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1753 -2575.6723997211 6.37D-12 3.89D-11 8.24D-09 22591.5
4.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1754 -2575.6723997211 1.82D-12 2.14D-10 8.24D-09 22604.2
2.50D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1755 -2575.6723997212 -1.59D-11 1.89D-10 8.24D-09 22617.0
2.20D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1756 -2575.6723997212 -1.32D-11 1.98D-11 8.24D-09 22629.6
2.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1757 -2575.6723997211 6.46D-11 4.94D-11 8.24D-09 22642.3
5.16D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1758 -2575.6723997212 -8.09D-11 4.91D-11 8.24D-09 22655.0
5.45D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1759 -2575.6723997212 2.96D-11 1.19D-10 8.24D-09 22667.7
1.39D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1760 -2575.6723997211 2.68D-11 9.77D-11 8.24D-09 22680.4
1.14D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1761 -2575.6723997212 -2.14D-11 2.03D-12 8.24D-09 22693.1
2.35D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1762 -2575.6723997212 -2.27D-12 5.41D-12 8.24D-09 22705.7
6.23D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1763 -2575.6723997211 1.46D-11 3.34D-11 8.24D-09 22718.4
3.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1764 -2575.6723997211 5.00D-12 2.15D-10 8.24D-09 22731.1
2.50D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1765 -2575.6723997211 -4.09D-12 1.88D-10 8.24D-09 22743.7
2.19D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1766 -2575.6723997212 -1.41D-11 1.30D-11 8.24D-09 22756.4
1.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1767 -2575.6723997211 3.50D-11 3.19D-11 8.24D-09 22769.1
3.31D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1768 -2575.6723997212 -5.91D-11 3.07D-11 8.24D-09 22781.8
3.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1769 -2575.6723997212 1.36D-12 6.84D-11 8.24D-09 22794.5
7.97D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1770 -2575.6723997212 2.36D-11 5.83D-11 8.24D-09 22807.1
6.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1771 -2575.6723997212 0.00D+00 5.86D-12 8.24D-09 22819.8
6.52D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1772 -2575.6723997212 -2.18D-11 2.18D-11 8.24D-09 22832.4
2.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1773 -2575.6723997211 3.91D-11 1.30D-10 8.24D-09 22845.1
1.51D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1774 -2575.6723997211 -2.73D-12 1.22D-10 8.24D-09 22857.8
1.42D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1775 -2575.6723997212 -2.73D-11 1.26D-11 8.24D-09 22870.4
1.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1776 -2575.6723997211 2.36D-11 2.52D-12 8.24D-09 22883.0
2.59D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1777 -2575.6723997212 -8.64D-12 7.23D-12 8.24D-09 22895.8
7.77D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1778 -2575.6723997212 -3.27D-11 3.14D-11 8.24D-09 22908.5
3.58D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1779 -2575.6723997211 7.87D-11 1.85D-10 8.24D-09 22921.1
2.15D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1780 -2575.6723997212 -6.91D-11 1.78D-10 8.24D-09 22933.8
2.07D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1781 -2575.6723997212 1.09D-11 2.39D-11 8.24D-09 22946.5
2.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1782 -2575.6723997212 9.55D-12 9.98D-12 8.24D-09 22959.3
1.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1783 -2575.6723997212 4.55D-12 6.34D-11 8.24D-09 22972.1
7.38D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1784 -2575.6723997212 -7.28D-12 5.63D-11 8.24D-09 22984.8
6.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1785 -2575.6723997212 9.09D-13 6.94D-12 8.24D-09 22997.4
7.06D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1786 -2575.6723997212 -1.05D-11 1.78D-11 8.24D-09 23010.0
1.92D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1787 -2575.6723997211 6.00D-11 7.97D-11 8.24D-09 23022.6
9.10D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1788 -2575.6723997212 -6.91D-11 9.69D-11 8.24D-09 23035.4
1.13D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1789 -2575.6723997212 1.77D-11 3.23D-11 8.24D-09 23048.1
3.74D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1790 -2575.6723997211 1.59D-11 8.53D-12 8.24D-09 23060.7
9.94D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1791 -2575.6723997211 -1.82D-12 5.51D-11 8.24D-09 23073.4
6.42D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1792 -2575.6723997211 1.36D-12 4.65D-11 8.24D-09 23086.2
5.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1793 -2575.6723997212 -1.64D-11 3.48D-12 8.24D-09 23098.9
3.55D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1794 -2575.6723997211 1.23D-11 2.61D-12 8.24D-09 23111.6
2.72D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1795 -2575.6723997212 -4.09D-12 8.86D-12 8.24D-09 23124.2
9.84D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1796 -2575.6723997211 7.28D-12 4.66D-11 8.24D-09 23136.9
5.38D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1797 -2575.6723997212 -1.09D-11 4.81D-11 8.24D-09 23149.6
5.60D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1798 -2575.6723997212 -2.55D-11 2.81D-11 8.24D-09 23162.3
3.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1799 -2575.6723997211 6.73D-11 1.14D-10 8.24D-09 23174.9
1.31D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1800 -2575.6723997212 -6.59D-11 1.31D-10 8.24D-09 23187.7
1.52D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1801 -2575.6723997212 2.86D-11 3.76D-11 8.24D-09 23200.4
4.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1802 -2575.6723997212 -9.09D-13 6.61D-12 8.24D-09 23213.0
7.70D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1803 -2575.6723997211 3.64D-12 4.26D-11 8.24D-09 23225.7
4.96D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1804 -2575.6723997212 -9.09D-12 3.14D-11 8.24D-09 23238.4
3.66D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1805 -2575.6723997212 1.36D-12 4.07D-11 8.24D-09 23251.0
4.74D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1806 -2575.6723997212 -4.55D-12 3.45D-11 8.24D-09 23263.7
4.02D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1807 -2575.6723997212 -9.09D-13 5.76D-12 8.24D-09 23276.3
6.55D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1808 -2575.6723997211 1.23D-11 3.38D-11 8.24D-09 23289.1
3.93D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1809 -2575.6723997212 -3.14D-11 2.16D-10 8.24D-09 23301.7
2.51D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1810 -2575.6723997212 2.86D-11 1.90D-10 8.24D-09 23314.5
2.22D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1811 -2575.6723997211 7.28D-12 2.03D-11 8.24D-09 23327.2
2.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1812 -2575.6723997212 -6.46D-11 5.29D-11 8.24D-09 23339.9
5.61D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1813 -2575.6723997211 9.32D-11 5.87D-11 8.24D-09 23352.7
6.63D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1814 -2575.6723997212 -5.55D-11 2.85D-11 8.24D-09 23365.3
3.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1815 -2575.6723997212 1.23D-11 1.56D-11 8.24D-09 23378.0
1.81D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1816 -2575.6723997212 3.64D-12 1.01D-10 8.24D-09 23390.6
1.17D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1817 -2575.6723997211 7.28D-12 8.81D-11 8.24D-09 23403.3
1.03D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1818 -2575.6723997212 -1.36D-11 1.98D-12 8.24D-09 23416.0
2.13D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1819 -2575.6723997212 -8.19D-12 3.94D-12 8.24D-09 23428.7
4.10D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1820 -2575.6723997212 1.36D-12 1.27D-11 8.24D-09 23441.4
1.40D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1821 -2575.6723997211 3.59D-11 6.33D-11 8.24D-09 23454.1
7.28D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1822 -2575.6723997212 -2.27D-11 7.27D-11 8.24D-09 23466.9
8.45D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1823 -2575.6723997212 -1.27D-11 1.74D-11 8.24D-09 23479.5
2.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1824 -2575.6723997212 5.00D-12 2.73D-11 8.24D-09 23492.1
3.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1825 -2575.6723997211 2.46D-11 1.76D-10 8.24D-09 23504.9
2.05D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1826 -2575.6723997212 -2.86D-11 1.53D-10 8.24D-09 23517.5
1.78D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1827 -2575.6723997212 0.00D+00 5.77D-12 8.24D-09 23530.2
5.95D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1828 -2575.6723997211 2.50D-11 1.57D-11 8.24D-09 23543.0
1.66D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1829 -2575.6723997212 -4.82D-11 6.27D-11 8.24D-09 23555.8
7.09D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1830 -2575.6723997211 5.73D-11 7.97D-11 8.24D-09 23568.5
9.24D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1831 -2575.6723997212 -1.82D-11 2.97D-11 8.24D-09 23581.1
3.45D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1832 -2575.6723997212 -4.55D-12 1.28D-11 8.24D-09 23593.8
1.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1833 -2575.6723997212 2.27D-12 8.22D-11 8.24D-09 23606.4
9.58D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1834 -2575.6723997212 -8.64D-12 6.97D-11 8.24D-09 23619.1
8.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1835 -2575.6723997211 1.32D-11 3.86D-12 8.24D-09 23634.6
3.95D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1836 -2575.6723997212 -1.96D-11 1.84D-11 8.24D-09 23647.3
2.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1837 -2575.6723997211 2.86D-11 1.06D-10 8.24D-09 23660.0
1.22D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1838 -2575.6723997212 -2.73D-11 1.05D-10 8.24D-09 23672.6
1.23D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1839 -2575.6723997212 -1.00D-11 1.77D-11 8.24D-09 23685.4
2.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1840 -2575.6723997212 6.82D-12 3.78D-12 8.24D-09 23698.0
4.18D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1841 -2575.6723997212 -8.64D-12 1.94D-11 8.24D-09 23710.8
2.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1842 -2575.6723997211 4.59D-11 1.22D-10 8.24D-09 23723.4
1.42D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1843 -2575.6723997212 -3.46D-11 1.09D-10 8.24D-09 23737.1
1.27D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1844 -2575.6723997212 -1.09D-11 2.65D-11 8.24D-09 23749.8
2.75D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1845 -2575.6723997211 6.00D-11 6.22D-11 8.24D-09 23762.6
6.83D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1846 -2575.6723997212 -7.09D-11 8.03D-11 8.24D-09 23775.4
9.24D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1847 -2575.6723997212 2.82D-11 3.88D-11 8.24D-09 23788.0
4.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1848 -2575.6723997212 5.46D-12 1.32D-11 8.24D-09 23800.6
1.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1849 -2575.6723997212 -1.36D-12 8.45D-11 8.24D-09 23813.4
9.84D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1850 -2575.6723997212 -1.18D-11 7.22D-11 8.24D-09 23826.1
8.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1851 -2575.6723997212 3.64D-12 5.54D-12 8.24D-09 23838.8
5.68D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1852 -2575.6723997212 -1.82D-12 1.96D-11 8.24D-09 23851.4
2.17D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1853 -2575.6723997211 5.18D-11 1.01D-10 8.24D-09 23864.0
1.16D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1854 -2575.6723997212 -6.50D-11 1.12D-10 8.24D-09 23876.7
1.30D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1855 -2575.6723997212 2.73D-12 2.85D-11 8.24D-09 23889.4
3.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1856 -2575.6723997212 1.68D-11 3.84D-12 8.24D-09 23902.1
4.45D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1857 -2575.6723997212 4.55D-12 2.45D-11 8.24D-09 23914.8
2.85D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1858 -2575.6723997212 -1.64D-11 1.58D-10 8.24D-09 23927.5
1.84D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1859 -2575.6723997212 -1.32D-11 1.38D-10 8.24D-09 23940.2
1.61D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1860 -2575.6723997212 2.46D-11 4.47D-12 8.24D-09 23954.0
4.60D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1861 -2575.6723997211 2.05D-11 1.04D-11 8.24D-09 23968.1
1.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1862 -2575.6723997212 -5.23D-11 2.62D-11 8.24D-09 23980.9
2.71D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1863 -2575.6723997211 5.50D-11 2.33D-11 8.24D-09 23993.5
2.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1864 -2575.6723997212 -1.82D-11 6.41D-11 8.24D-09 24006.1
7.47D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1865 -2575.6723997212 -2.00D-11 5.51D-11 8.24D-09 24018.7
6.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1866 -2575.6723997212 1.36D-11 4.30D-12 8.24D-09 24031.4
4.66D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1867 -2575.6723997212 7.28D-12 2.48D-11 8.24D-09 24044.2
2.85D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1868 -2575.6723997212 -3.32D-11 1.53D-10 8.24D-09 24057.6
1.78D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1869 -2575.6723997212 3.50D-11 1.41D-10 8.24D-09 24070.2
1.64D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1870 -2575.6723997211 2.14D-11 2.89D-11 8.24D-09 24082.9
3.10D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1871 -2575.6723997212 -5.46D-11 1.81D-11 8.24D-09 24095.6
1.88D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1872 -2575.6723997212 2.82D-11 6.17D-12 8.24D-09 24108.3
7.18D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1873 -2575.6723997212 -9.09D-13 3.97D-11 8.24D-09 24121.0
4.62D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1874 -2575.6723997212 -1.82D-12 2.56D-10 8.24D-09 24133.7
2.99D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1875 -2575.6723997212 -2.46D-11 2.22D-10 8.24D-09 24146.4
2.59D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1876 -2575.6723997212 2.00D-11 4.80D-12 8.24D-09 24159.0
4.88D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1877 -2575.6723997212 -1.36D-11 1.16D-11 8.24D-09 24171.7
1.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1878 -2575.6723997211 4.73D-11 3.06D-11 8.24D-09 24184.3
3.21D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1879 -2575.6723997212 -4.68D-11 3.17D-11 8.24D-09 24197.3
3.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1880 -2575.6723997212 9.09D-12 7.51D-11 8.24D-09 24210.0
8.73D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1881 -2575.6723997212 2.00D-11 6.23D-11 8.24D-09 24222.7
7.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1882 -2575.6723997212 -1.18D-11 2.64D-12 8.24D-09 24235.4
3.06D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1883 -2575.6723997212 0.00D+00 1.26D-11 8.24D-09 24248.7
1.47D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1884 -2575.6723997212 -1.36D-12 8.10D-11 8.24D-09 24261.5
9.43D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1885 -2575.6723997212 -1.59D-11 7.09D-11 8.24D-09 24274.1
8.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1886 -2575.6723997212 8.19D-12 5.48D-12 8.24D-09 24286.8
5.71D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1887 -2575.6723997211 3.87D-11 1.55D-11 8.24D-09 24299.6
1.67D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1888 -2575.6723997212 -5.50D-11 6.93D-11 8.24D-09 24312.3
7.91D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1889 -2575.6723997211 5.87D-11 8.34D-11 8.24D-09 24325.3
9.69D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1890 -2575.6723997212 -2.36D-11 2.41D-11 8.24D-09 24337.9
2.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1891 -2575.6723997212 -1.59D-11 3.09D-11 8.24D-09 24350.9
3.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1892 -2575.6723997212 -1.59D-11 1.99D-10 8.24D-09 24363.7
2.31D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1893 -2575.6723997212 2.41D-11 1.74D-10 8.24D-09 24376.3
2.03D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1894 -2575.6723997211 1.41D-11 2.11D-11 8.24D-09 24389.0
2.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1895 -2575.6723997212 -6.14D-11 2.83D-11 8.24D-09 24402.2
2.88D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1896 -2575.6723997211 5.82D-11 1.97D-11 8.24D-09 24414.9
2.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1897 -2575.6723997212 -1.96D-11 6.40D-12 8.24D-09 24427.7
7.42D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1898 -2575.6723997212 5.46D-12 4.09D-11 8.24D-09 24440.3
4.77D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1899 -2575.6723997212 3.64D-12 3.92D-11 8.24D-09 24453.0
4.57D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1900 -2575.6723997212 -5.46D-12 2.87D-11 8.24D-09 24465.7
3.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1901 -2575.6723997212 -1.36D-12 1.85D-10 8.24D-09 24478.4
2.16D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1902 -2575.6723997212 8.64D-12 1.61D-10 8.24D-09 24491.0
1.87D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1903 -2575.6723997212 9.09D-13 8.24D-12 8.24D-09 24505.1
8.23D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1904 -2575.6723997212 -3.73D-11 1.88D-11 8.24D-09 24517.7
1.92D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1905 -2575.6723997211 8.23D-11 4.73D-11 8.24D-09 24530.4
4.90D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1906 -2575.6723997212 -8.19D-11 4.30D-11 8.24D-09 24543.1
4.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1907 -2575.6723997212 2.36D-11 1.03D-10 8.24D-09 24555.8
1.20D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1908 -2575.6723997211 2.50D-11 8.61D-11 8.24D-09 24568.6
1.00D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1909 -2575.6723997212 -5.91D-12 8.21D-13 8.24D-09 24581.4
8.43D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1910 -2575.6723997212 -2.27D-11 4.63D-12 8.24D-09 24594.1
5.26D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1911 -2575.6723997212 -1.05D-11 2.71D-11 8.24D-09 24606.8
3.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1912 -2575.6723997211 3.64D-11 1.72D-10 8.24D-09 24619.6
2.01D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1913 -2575.6723997212 -2.59D-11 1.53D-10 8.24D-09 24632.4
1.78D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1914 -2575.6723997212 -4.55D-12 1.64D-11 8.24D-09 24645.1
1.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1915 -2575.6723997211 5.59D-11 3.88D-11 8.24D-09 24657.7
4.00D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1916 -2575.6723997212 -5.55D-11 3.33D-11 8.24D-09 24670.4
3.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1917 -2575.6723997212 1.55D-11 7.71D-11 8.24D-09 24683.2
8.97D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1918 -2575.6723997212 -1.14D-11 6.49D-11 8.24D-09 24696.4
7.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1919 -2575.6723997212 9.55D-12 2.06D-11 8.24D-09 24709.1
2.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1920 -2575.6723997212 -2.23D-11 2.18D-11 8.24D-09 24721.9
2.25D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1921 -2575.6723997212 2.82D-11 6.17D-11 8.24D-09 24734.6
7.18D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1922 -2575.6723997212 -6.82D-12 5.06D-11 8.24D-09 24747.3
5.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1923 -2575.6723997211 1.59D-11 6.05D-12 8.24D-09 24760.0
5.80D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1924 -2575.6723997212 -3.14D-11 2.83D-11 8.24D-09 24772.7
3.21D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1925 -2575.6723997211 5.50D-11 1.65D-10 8.24D-09 24785.8
1.92D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1926 -2575.6723997212 -5.96D-11 1.59D-10 8.24D-09 24798.6
1.86D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1927 -2575.6723997212 1.32D-11 1.99D-11 8.24D-09 24811.4
2.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1928 -2575.6723997212 1.64D-11 4.90D-12 8.24D-09 24824.0
5.69D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1929 -2575.6723997212 -1.23D-11 3.13D-11 8.24D-09 24836.8
3.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1930 -2575.6723997212 2.73D-12 2.02D-10 8.24D-09 24849.4
2.35D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1931 -2575.6723997212 -6.82D-12 1.74D-10 8.24D-09 24862.1
2.03D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1932 -2575.6723997212 2.14D-11 5.91D-12 8.24D-09 24874.8
6.03D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1933 -2575.6723997212 -4.14D-11 1.54D-11 8.24D-09 24887.5
1.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1934 -2575.6723997211 4.82D-11 5.32D-11 8.24D-09 24900.2
5.90D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1935 -2575.6723997212 -5.68D-11 6.99D-11 8.24D-09 24912.9
8.06D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1936 -2575.6723997212 3.59D-11 3.08D-11 8.24D-09 24925.6
3.58D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1937 -2575.6723997212 2.27D-12 3.71D-12 8.24D-09 24938.3
4.29D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1938 -2575.6723997212 -3.18D-12 2.35D-11 8.24D-09 24951.0
2.73D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1939 -2575.6723997212 1.14D-11 1.51D-10 8.24D-09 24964.5
1.76D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1940 -2575.6723997212 -2.09D-11 1.31D-10 8.24D-09 24977.2
1.53D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1941 -2575.6723997212 -5.00D-12 5.98D-12 8.24D-09 24989.9
6.09D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1942 -2575.6723997212 2.73D-11 1.49D-11 8.24D-09 25002.6
1.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1943 -2575.6723997212 -4.91D-11 4.38D-11 8.24D-09 25015.4
4.73D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1944 -2575.6723997211 6.37D-11 5.30D-11 8.24D-09 25028.6
6.05D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1945 -2575.6723997212 -2.36D-11 2.72D-11 8.24D-09 25041.3
3.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1946 -2575.6723997212 -7.28D-12 2.02D-11 8.24D-09 25054.0
2.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1947 -2575.6723997212 1.05D-11 1.31D-10 8.24D-09 25066.9
1.52D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1948 -2575.6723997212 -1.36D-12 1.13D-10 8.24D-09 25079.8
1.32D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1949 -2575.6723997212 -1.32D-11 2.15D-12 8.24D-09 25092.5
2.21D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1950 -2575.6723997212 1.23D-11 7.03D-12 8.24D-09 25105.2
7.70D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1951 -2575.6723997212 -1.96D-11 3.44D-11 8.24D-09 25118.1
3.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1952 -2575.6723997211 3.50D-11 2.10D-10 8.24D-09 25131.1
2.45D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1953 -2575.6723997212 -3.55D-11 1.95D-10 8.24D-09 25143.7
2.27D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1954 -2575.6723997212 3.18D-12 1.60D-11 8.24D-09 25156.4
1.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1955 -2575.6723997212 1.41D-11 8.51D-12 8.24D-09 25169.3
9.89D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1956 -2575.6723997212 -6.82D-12 5.44D-11 8.24D-09 25181.9
6.34D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1957 -2575.6723997212 1.82D-12 4.91D-11 8.24D-09 25194.6
5.72D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1958 -2575.6723997212 1.27D-11 4.90D-12 8.24D-09 25207.2
5.25D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1959 -2575.6723997212 4.09D-12 1.15D-11 8.24D-09 25220.1
1.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1960 -2575.6723997212 -4.46D-11 4.73D-11 8.24D-09 25232.7
5.36D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1961 -2575.6723997211 5.05D-11 6.07D-11 8.24D-09 25245.5
7.04D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1962 -2575.6723997212 -1.55D-11 2.24D-11 8.24D-09 25258.2
2.60D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1963 -2575.6723997212 -6.37D-12 1.07D-11 8.24D-09 25270.9
1.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1964 -2575.6723997212 1.14D-11 6.89D-11 8.24D-09 25283.8
8.03D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1965 -2575.6723997212 -1.82D-12 6.00D-11 8.24D-09 25296.5
7.00D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1966 -2575.6723997212 7.73D-12 2.36D-12 8.24D-09 25309.2
2.64D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1967 -2575.6723997212 -2.55D-11 1.18D-11 8.24D-09 25321.8
1.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1968 -2575.6723997212 -1.36D-12 7.34D-11 8.24D-09 25334.5
8.54D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1969 -2575.6723997212 1.18D-11 6.66D-11 8.24D-09 25347.7
7.75D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1970 -2575.6723997212 9.09D-12 1.05D-11 8.24D-09 25360.5
1.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1971 -2575.6723997212 -3.82D-11 2.47D-11 8.24D-09 25373.1
2.52D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1972 -2575.6723997212 4.50D-11 1.84D-11 8.24D-09 25385.9
1.91D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1973 -2575.6723997212 -1.86D-11 2.45D-11 8.24D-09 25399.2
2.85D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1974 -2575.6723997212 -6.37D-12 1.58D-10 8.24D-09 25411.8
1.84D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1975 -2575.6723997212 5.46D-12 1.37D-10 8.24D-09 25424.7
1.60D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1976 -2575.6723997212 -1.82D-12 2.56D-12 8.24D-09 25437.5
2.61D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1977 -2575.6723997212 1.59D-11 6.18D-12 8.24D-09 25450.1
6.31D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1978 -2575.6723997212 -2.96D-11 1.58D-11 8.24D-09 25462.7
1.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1979 -2575.6723997211 6.09D-11 5.24D-11 8.24D-09 25475.7
5.79D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1980 -2575.6723997212 -7.09D-11 6.82D-11 8.24D-09 25488.5
7.85D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1981 -2575.6723997212 2.14D-11 3.12D-11 8.24D-09 25501.2
3.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1982 -2575.6723997212 1.41D-11 1.95D-12 8.24D-09 25514.0
2.23D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1983 -2575.6723997212 -1.55D-11 1.18D-11 8.24D-09 25526.8
1.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1984 -2575.6723997212 2.05D-11 7.54D-11 8.24D-09 25539.6
8.78D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1985 -2575.6723997212 -3.41D-11 6.65D-11 8.24D-09 25552.3
7.75D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1986 -2575.6723997212 9.55D-12 6.41D-12 8.24D-09 25564.9
6.84D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1987 -2575.6723997212 5.91D-12 2.16D-11 8.24D-09 25577.7
2.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1988 -2575.6723997212 -3.00D-11 1.17D-10 8.24D-09 25590.6
1.35D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1989 -2575.6723997211 5.41D-11 1.22D-10 8.24D-09 25603.3
1.42D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1990 -2575.6723997212 -3.14D-11 2.62D-11 8.24D-09 25616.0
3.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1991 -2575.6723997212 7.28D-12 6.24D-12 8.24D-09 25628.8
7.28D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1992 -2575.6723997212 -2.73D-12 4.04D-11 8.24D-09 25641.6
4.71D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1993 -2575.6723997212 1.46D-11 3.48D-11 8.24D-09 25654.4
4.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1994 -2575.6723997212 -2.73D-12 1.47D-12 8.24D-09 25667.3
1.70D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1995 -2575.6723997212 1.36D-12 9.16D-12 8.24D-09 25679.9
1.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1996 -2575.6723997212 -5.00D-12 5.89D-11 8.24D-09 25692.8
6.86D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1997 -2575.6723997212 -5.91D-12 5.02D-11 8.24D-09 25705.5
5.85D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1998 -2575.6723997212 -1.00D-11 3.60D-12 8.24D-09 25718.1
3.80D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 1999 -2575.6723997212 -4.55D-13 1.06D-11 8.24D-09 25730.8
1.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2000 -2575.6723997212 3.00D-11 5.18D-11 8.24D-09 25743.5
5.96D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2001 -2575.6723997212 -2.27D-11 5.82D-11 8.24D-09 25756.2
6.77D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2002 -2575.6723997212 -6.37D-12 2.26D-11 8.24D-09 25769.0
2.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2003 -2575.6723997211 3.55D-11 5.04D-11 8.24D-09 25781.7
5.77D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2004 -2575.6723997212 -2.50D-11 3.84D-11 8.24D-09 25794.5
4.48D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2005 -2575.6723997212 2.73D-12 2.26D-11 8.24D-09 25807.3
2.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2006 -2575.6723997211 2.09D-11 9.03D-11 8.24D-09 25820.1
1.05D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2007 -2575.6723997212 -2.55D-11 8.33D-11 8.24D-09 25832.8
9.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2008 -2575.6723997212 -4.55D-13 2.50D-11 8.24D-09 25845.6
2.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2009 -2575.6723997211 5.37D-11 9.00D-11 8.24D-09 25858.3
1.02D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2010 -2575.6723997212 -7.14D-11 1.14D-10 8.24D-09 25871.2
1.32D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2011 -2575.6723997212 7.28D-12 4.47D-11 8.24D-09 25883.9
5.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2012 -2575.6723997212 6.82D-12 4.31D-13 8.24D-09 25896.6
4.94D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2013 -2575.6723997212 7.73D-12 3.66D-12 8.24D-09 25909.4
4.25D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2014 -2575.6723997212 3.64D-12 2.35D-11 8.24D-09 25922.1
2.74D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2015 -2575.6723997212 -3.64D-12 1.52D-10 8.24D-09 25934.9
1.77D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2016 -2575.6723997212 -1.05D-11 1.32D-10 8.24D-09 25947.7
1.53D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2017 -2575.6723997212 4.55D-12 2.55D-12 8.24D-09 25960.4
2.60D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2018 -2575.6723997212 0.00D+00 6.15D-12 8.24D-09 25973.2
6.31D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2019 -2575.6723997212 1.55D-11 1.65D-11 8.24D-09 25985.9
1.75D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2020 -2575.6723997212 -4.64D-11 6.34D-11 8.24D-09 25998.6
7.13D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2021 -2575.6723997212 5.18D-11 8.10D-11 8.24D-09 26014.2
9.37D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2022 -2575.6723997212 -1.27D-11 3.71D-11 8.24D-09 26026.9
4.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2023 -2575.6723997212 0.00D+00 3.06D-11 8.24D-09 26039.6
3.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2024 -2575.6723997212 -3.18D-12 1.97D-10 8.24D-09 26052.3
2.30D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2025 -2575.6723997212 -6.82D-12 1.71D-10 8.24D-09 26065.1
2.00D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2026 -2575.6723997212 8.19D-12 3.84D-12 8.24D-09 26077.8
3.92D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2027 -2575.6723997212 -2.27D-12 9.10D-12 8.24D-09 26090.6
9.27D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2028 -2575.6723997212 -3.68D-11 2.21D-11 8.24D-09 26103.4
2.27D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2029 -2575.6723997212 4.73D-11 1.76D-11 8.24D-09 26116.1
1.87D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2030 -2575.6723997212 -1.05D-11 3.75D-11 8.24D-09 26128.8
4.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2031 -2575.6723997212 -1.36D-12 2.42D-10 8.24D-09 26141.4
2.82D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2032 -2575.6723997212 1.73D-11 2.10D-10 8.24D-09 26154.2
2.45D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2033 -2575.6723997212 -1.46D-11 2.59D-12 8.24D-09 26167.0
2.69D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2034 -2575.6723997212 -5.00D-12 7.31D-12 8.24D-09 26179.8
7.87D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2035 -2575.6723997212 2.23D-11 3.20D-11 8.24D-09 26192.4
3.65D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2036 -2575.6723997212 -3.77D-11 1.90D-10 8.24D-09 26205.5
2.20D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2037 -2575.6723997212 3.46D-11 1.82D-10 8.24D-09 26218.3
2.11D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2038 -2575.6723997212 -8.19D-12 2.14D-11 8.24D-09 26232.0
2.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2039 -2575.6723997212 -1.05D-11 6.34D-12 8.24D-09 26244.9
7.29D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2040 -2575.6723997212 -2.36D-11 3.90D-11 8.24D-09 26257.5
4.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2041 -2575.6723997212 2.41D-11 2.50D-10 8.24D-09 26270.3
2.91D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2042 -2575.6723997212 -2.27D-12 2.19D-10 8.24D-09 26283.1
2.55D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2043 -2575.6723997212 -3.05D-11 1.62D-11 8.24D-09 26295.8
1.67D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2044 -2575.6723997211 8.41D-11 3.92D-11 8.24D-09 26308.5
4.07D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2045 -2575.6723997212 -6.41D-11 3.55D-11 8.24D-09 26321.1
3.88D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2046 -2575.6723997212 1.14D-11 8.61D-11 8.24D-09 26334.0
1.00D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2047 -2575.6723997212 1.41D-11 7.21D-11 8.24D-09 26346.8
8.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2048 -2575.6723997212 -4.55D-12 2.28D-12 8.24D-09 26359.5
2.40D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2049 -2575.6723997212 -5.46D-12 5.43D-12 8.24D-09 26372.2
5.68D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2050 -2575.6723997212 -1.59D-11 1.86D-11 8.24D-09 26385.0
2.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2051 -2575.6723997211 4.09D-11 9.74D-11 8.24D-09 26397.7
1.12D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2052 -2575.6723997212 -4.96D-11 1.04D-10 8.24D-09 26410.4
1.21D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2053 -2575.6723997212 2.36D-11 2.56D-11 8.24D-09 26423.2
2.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2054 -2575.6723997212 -8.19D-12 1.11D-11 8.24D-09 26436.0
1.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2055 -2575.6723997212 8.19D-12 7.17D-11 8.24D-09 26448.7
8.35D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2056 -2575.6723997212 3.64D-12 6.28D-11 8.24D-09 26461.6
7.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2057 -2575.6723997212 -1.14D-11 9.10D-13 8.24D-09 26474.2
9.67D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2058 -2575.6723997212 1.59D-11 9.44D-12 8.24D-09 26486.9
1.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2059 -2575.6723997212 -1.41D-11 6.01D-11 8.24D-09 26499.7
7.00D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2060 -2575.6723997212 4.09D-12 4.91D-11 8.24D-09 26512.5
5.72D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2061 -2575.6723997212 8.64D-12 5.57D-12 8.24D-09 26525.2
5.68D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2062 -2575.6723997212 -2.91D-11 2.31D-11 8.24D-09 26538.0
2.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2063 -2575.6723997211 5.14D-11 1.27D-10 8.24D-09 26550.8
1.47D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2064 -2575.6723997212 -5.18D-11 1.33D-10 8.24D-09 26563.5
1.54D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2065 -2575.6723997212 1.41D-11 2.53D-11 8.24D-09 26576.2
2.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2066 -2575.6723997212 -2.27D-12 1.45D-11 8.24D-09 26588.9
1.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2067 -2575.6723997212 9.09D-12 9.38D-11 8.24D-09 26601.6
1.09D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2068 -2575.6723997212 1.41D-11 8.06D-11 8.24D-09 26615.9
9.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2069 -2575.6723997212 -5.00D-12 1.27D-12 8.24D-09 26628.7
1.31D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2070 -2575.6723997212 -7.73D-12 8.18D-12 8.24D-09 26641.5
9.39D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2071 -2575.6723997212 -7.28D-12 5.00D-11 8.24D-09 26654.2
5.81D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2072 -2575.6723997212 5.00D-12 4.60D-11 8.24D-09 26667.0
5.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2073 -2575.6723997212 -4.09D-12 9.99D-12 8.24D-09 26679.8
1.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2074 -2575.6723997212 -2.14D-11 2.57D-11 8.24D-09 26692.5
2.75D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2075 -2575.6723997212 4.27D-11 2.96D-11 8.24D-09 26705.2
3.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2076 -2575.6723997212 -1.46D-11 9.94D-11 8.24D-09 26717.9
1.16D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2077 -2575.6723997212 -1.23D-11 8.61D-11 8.24D-09 26730.6
1.00D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2078 -2575.6723997212 1.82D-12 5.82D-12 8.24D-09 26743.4
6.08D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2079 -2575.6723997212 9.55D-12 2.12D-11 8.24D-09 26756.2
2.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2080 -2575.6723997212 -3.82D-11 1.14D-10 8.24D-09 26768.9
1.31D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2081 -2575.6723997212 5.23D-11 1.21D-10 8.24D-09 26781.7
1.41D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2082 -2575.6723997212 -2.27D-12 2.80D-11 8.24D-09 26794.4
3.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2083 -2575.6723997212 -7.28D-12 6.85D-12 8.24D-09 26807.2
7.86D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2084 -2575.6723997212 3.64D-12 4.17D-11 8.24D-09 26819.9
4.85D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2085 -2575.6723997212 -1.00D-11 3.66D-11 8.24D-09 26832.7
4.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2086 -2575.6723997212 -2.32D-11 9.23D-12 8.24D-09 26845.4
9.87D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2087 -2575.6723997212 4.59D-11 3.90D-11 8.24D-09 26858.2
4.43D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2088 -2575.6723997212 -4.23D-11 5.01D-11 8.24D-09 26871.6
5.81D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2089 -2575.6723997212 1.23D-11 2.36D-11 8.24D-09 26884.3
2.73D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2090 -2575.6723997212 2.59D-11 2.97D-11 8.24D-09 26897.0
3.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2091 -2575.6723997212 -4.32D-11 1.90D-10 8.24D-09 26909.7
2.22D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2092 -2575.6723997212 1.91D-11 1.67D-10 8.24D-09 26922.5
1.95D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2093 -2575.6723997212 5.91D-12 1.46D-11 8.24D-09 26935.3
1.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2094 -2575.6723997212 -2.77D-11 3.53D-11 8.24D-09 26948.0
3.66D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2095 -2575.6723997211 6.23D-11 3.27D-11 8.24D-09 26960.9
3.58D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2096 -2575.6723997212 -2.86D-11 7.70D-11 8.24D-09 26973.6
8.96D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2097 -2575.6723997212 -2.55D-11 6.54D-11 8.24D-09 26986.5
7.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2098 -2575.6723997212 1.00D-11 2.66D-12 8.24D-09 26999.3
3.08D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2099 -2575.6723997212 1.00D-11 1.29D-11 8.24D-09 27012.0
1.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2100 -2575.6723997212 1.36D-11 8.31D-11 8.24D-09 27024.7
9.68D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2101 -2575.6723997212 -3.18D-11 7.24D-11 8.24D-09 27037.6
8.44D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2102 -2575.6723997212 2.27D-11 4.04D-12 8.24D-09 27050.8
4.12D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2103 -2575.6723997212 -2.77D-11 1.07D-11 8.24D-09 27063.7
1.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2104 -2575.6723997212 3.82D-11 3.80D-11 8.24D-09 27076.5
4.24D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2105 -2575.6723997212 -2.73D-11 4.78D-11 8.24D-09 27090.0
5.52D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2106 -2575.6723997212 5.91D-12 1.99D-11 8.24D-09 27102.8
2.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2107 -2575.6723997212 1.36D-12 2.31D-12 8.24D-09 27116.0
2.37D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2108 -2575.6723997212 1.05D-11 6.22D-12 8.24D-09 27128.8
6.58D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2109 -2575.6723997212 -3.64D-11 2.39D-11 8.24D-09 27141.7
2.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2110 -2575.6723997211 7.73D-11 1.34D-10 8.24D-09 27154.5
1.56D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2111 -2575.6723997212 -5.32D-11 1.35D-10 8.24D-09 27168.3
1.57D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2112 -2575.6723997212 0.00D+00 2.10D-11 8.24D-09 27181.1
2.40D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2113 -2575.6723997212 -1.09D-11 1.58D-11 8.24D-09 27193.8
1.82D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2114 -2575.6723997212 1.86D-11 9.76D-11 8.24D-09 27206.9
1.14D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2115 -2575.6723997212 -4.55D-13 9.11D-11 8.24D-09 27220.0
1.06D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2116 -2575.6723997212 -1.05D-11 1.83D-11 8.24D-09 27232.8
1.96D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2117 -2575.6723997211 6.96D-11 4.45D-11 8.24D-09 27245.5
4.75D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2118 -2575.6723997212 -8.73D-11 5.08D-11 8.24D-09 27258.6
5.77D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2119 -2575.6723997212 1.41D-11 2.64D-11 8.24D-09 27272.0
3.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2120 -2575.6723997212 6.82D-12 2.52D-11 8.24D-09 27284.7
2.93D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2121 -2575.6723997212 9.09D-13 1.63D-10 8.24D-09 27297.4
1.90D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2122 -2575.6723997212 -2.73D-12 1.41D-10 8.24D-09 27310.6
1.64D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2123 -2575.6723997212 -1.82D-12 3.59D-13 8.24D-09 27323.9
4.14D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2124 -2575.6723997212 3.18D-12 8.41D-13 8.24D-09 27360.5
9.77D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2125 -2575.6723997212 7.28D-12 5.37D-12 8.24D-09 27373.3
6.25D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2126 -2575.6723997212 -1.36D-12 3.46D-11 8.24D-09 27386.0
4.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2127 -2575.6723997212 -2.73D-12 2.24D-10 8.24D-09 27398.9
2.61D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2128 -2575.6723997212 -1.46D-11 1.94D-10 8.24D-09 27411.7
2.26D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2129 -2575.6723997212 9.55D-12 1.97D-12 8.24D-09 27424.4
2.01D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2130 -2575.6723997212 1.05D-11 4.73D-12 8.24D-09 27437.2
4.83D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2131 -2575.6723997212 5.00D-12 1.19D-11 8.24D-09 27450.0
1.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2132 -2575.6723997212 -4.91D-11 3.79D-11 8.24D-09 27462.7
4.15D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2133 -2575.6723997212 5.32D-11 4.78D-11 8.24D-09 27475.4
5.49D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2134 -2575.6723997212 -2.64D-11 2.06D-11 8.24D-09 27488.2
2.40D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2135 -2575.6723997212 2.55D-11 7.18D-12 8.24D-09 27501.0
8.34D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2136 -2575.6723997212 -8.64D-12 4.59D-11 8.24D-09 27513.9
5.35D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2137 -2575.6723997212 -5.00D-12 3.75D-11 8.24D-09 27526.6
4.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2138 -2575.6723997212 -7.28D-12 1.67D-11 8.24D-09 27539.4
1.93D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2139 -2575.6723997212 -1.09D-11 1.06D-10 8.24D-09 27552.1
1.23D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2140 -2575.6723997212 2.05D-11 9.25D-11 8.24D-09 27565.0
1.08D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2141 -2575.6723997212 1.18D-11 1.17D-11 8.24D-09 27578.3
1.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2142 -2575.6723997212 -5.64D-11 3.41D-11 8.24D-09 27591.1
3.69D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2143 -2575.6723997212 6.78D-11 4.16D-11 8.24D-09 27603.9
4.75D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2144 -2575.6723997212 -1.09D-11 8.19D-11 8.24D-09 27616.6
9.50D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2145 -2575.6723997212 -3.14D-11 6.28D-11 8.24D-09 27629.3
7.27D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2146 -2575.6723997212 1.55D-11 1.83D-12 8.24D-09 27642.2
2.09D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2147 -2575.6723997212 9.55D-12 1.19D-11 8.24D-09 27654.9
1.38D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2148 -2575.6723997212 -1.18D-11 7.60D-11 8.24D-09 27667.7
8.85D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2149 -2575.6723997212 -3.18D-12 6.72D-11 8.24D-09 27680.5
7.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2150 -2575.6723997212 1.96D-11 5.36D-12 8.24D-09 27693.3
5.64D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2151 -2575.6723997212 -9.09D-12 1.36D-11 8.24D-09 27706.0
1.45D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2152 -2575.6723997212 -5.09D-11 5.52D-11 8.24D-09 27718.7
6.24D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2153 -2575.6723997212 5.37D-11 6.99D-11 8.24D-09 27731.5
8.10D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2154 -2575.6723997212 1.82D-12 2.43D-11 8.24D-09 27744.3
2.82D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2155 -2575.6723997212 -9.09D-13 2.21D-11 8.24D-09 27757.1
2.57D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2156 -2575.6723997212 -9.55D-12 1.42D-10 8.24D-09 27769.9
1.66D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2157 -2575.6723997212 2.05D-11 1.22D-10 8.24D-09 27782.7
1.42D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2158 -2575.6723997212 -1.91D-11 5.69D-12 8.24D-09 27795.5
5.81D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2159 -2575.6723997212 -1.86D-11 1.87D-11 8.24D-09 27808.1
2.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2160 -2575.6723997211 5.59D-11 9.02D-11 8.24D-09 27820.9
1.04D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2161 -2575.6723997212 -6.46D-11 1.04D-10 8.24D-09 27833.7
1.21D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2162 -2575.6723997212 2.05D-11 2.88D-11 8.24D-09 27846.5
3.33D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2163 -2575.6723997212 5.00D-12 1.77D-11 8.24D-09 27859.2
2.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2164 -2575.6723997212 1.05D-11 1.14D-10 8.24D-09 27872.0
1.32D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2165 -2575.6723997212 -9.09D-12 1.00D-10 8.24D-09 27884.8
1.17D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2166 -2575.6723997212 -9.09D-12 6.02D-12 8.24D-09 27897.5
6.16D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2167 -2575.6723997211 4.64D-11 1.44D-11 8.24D-09 27910.3
1.48D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2168 -2575.6723997212 -7.28D-11 3.91D-11 8.24D-09 27923.1
4.14D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2169 -2575.6723997212 5.64D-11 4.26D-11 8.24D-09 27935.9
4.80D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2170 -2575.6723997212 8.19D-12 9.91D-11 8.24D-09 27948.8
1.15D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2171 -2575.6723997212 -3.77D-11 8.01D-11 8.24D-09 27961.5
9.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2172 -2575.6723997212 1.86D-11 3.67D-12 8.24D-09 27974.3
4.24D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2173 -2575.6723997212 -9.55D-12 2.46D-11 8.24D-09 27987.4
2.87D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2174 -2575.6723997212 2.27D-12 1.59D-10 8.24D-09 28000.1
1.85D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2175 -2575.6723997212 -6.82D-12 1.38D-10 8.24D-09 28013.0
1.61D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2176 -2575.6723997212 4.09D-12 7.14D-12 8.24D-09 28025.8
7.34D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2177 -2575.6723997212 1.96D-11 1.76D-11 8.24D-09 28038.8
1.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2178 -2575.6723997212 -6.87D-11 5.60D-11 8.24D-09 28051.6
6.14D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2179 -2575.6723997211 1.00D-10 7.15D-11 8.24D-09 28064.3
8.22D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2180 -2575.6723997212 -4.32D-11 2.90D-11 8.24D-09 28077.1
3.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2181 -2575.6723997212 -1.82D-12 2.85D-11 8.24D-09 28089.9
3.33D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2182 -2575.6723997212 -1.05D-11 1.84D-10 8.24D-09 28102.7
2.15D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2183 -2575.6723997212 7.28D-12 1.59D-10 8.24D-09 28115.4
1.86D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2184 -2575.6723997212 -8.19D-12 3.66D-12 8.24D-09 28128.2
3.81D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2185 -2575.6723997212 -1.68D-11 1.22D-11 8.24D-09 28141.0
1.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2186 -2575.6723997212 3.96D-11 6.20D-11 8.24D-09 28153.7
7.14D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2187 -2575.6723997212 -4.00D-11 6.83D-11 8.24D-09 28166.5
7.95D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2188 -2575.6723997212 5.91D-12 1.86D-11 8.24D-09 28179.3
2.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2189 -2575.6723997212 2.18D-11 7.08D-12 8.24D-09 28192.1
8.23D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2190 -2575.6723997212 -1.27D-11 4.55D-11 8.24D-09 28204.9
5.30D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2191 -2575.6723997212 1.73D-11 4.34D-11 8.24D-09 28217.5
5.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2192 -2575.6723997212 2.73D-12 2.20D-12 8.24D-09 28230.3
2.23D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2193 -2575.6723997212 -2.36D-11 2.73D-11 8.24D-09 28243.0
3.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2194 -2575.6723997212 1.46D-11 1.73D-10 8.24D-09 28255.8
2.02D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2195 -2575.6723997212 -1.64D-11 1.54D-10 8.24D-09 28268.6
1.79D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2196 -2575.6723997212 6.82D-12 1.68D-11 8.24D-09 28281.5
1.75D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2197 -2575.6723997211 6.50D-11 4.26D-11 8.24D-09 28294.2
4.51D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2198 -2575.6723997212 -7.46D-11 4.62D-11 8.24D-09 28307.0
5.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2199 -2575.6723997212 -1.82D-12 1.07D-10 8.24D-09 28319.8
1.25D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2200 -2575.6723997212 2.96D-11 8.56D-11 8.24D-09 28332.7
9.94D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2201 -2575.6723997212 -1.73D-11 1.22D-12 8.24D-09 28345.4
1.42D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2202 -2575.6723997212 2.27D-12 1.76D-11 8.24D-09 28358.2
2.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2203 -2575.6723997212 3.64D-12 1.14D-10 8.24D-09 28371.0
1.32D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2204 -2575.6723997212 9.09D-13 9.89D-11 8.24D-09 28383.8
1.15D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2205 -2575.6723997212 -9.09D-13 1.49D-12 8.24D-09 28396.6
1.56D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2206 -2575.6723997212 -1.36D-12 3.30D-12 8.24D-09 28409.4
3.47D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2207 -2575.6723997212 1.00D-11 1.18D-11 8.24D-09 28422.1
1.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2208 -2575.6723997212 -3.14D-11 6.34D-11 8.24D-09 28434.8
7.33D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2209 -2575.6723997212 1.86D-11 6.72D-11 8.24D-09 28447.6
7.82D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2210 -2575.6723997212 3.27D-11 3.42D-11 8.24D-09 28460.4
3.82D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2211 -2575.6723997212 -3.27D-11 2.14D-11 8.24D-09 28473.2
2.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2212 -2575.6723997212 7.28D-12 8.86D-12 8.24D-09 28486.0
1.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2213 -2575.6723997212 4.55D-12 5.68D-11 8.24D-09 28498.7
6.61D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2214 -2575.6723997212 -1.09D-11 4.87D-11 8.24D-09 28511.6
5.67D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2215 -2575.6723997212 -3.18D-12 3.73D-12 8.24D-09 28524.4
3.81D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2216 -2575.6723997212 -1.86D-11 8.80D-12 8.24D-09 28537.2
8.97D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2217 -2575.6723997212 2.77D-11 2.12D-11 8.24D-09 28550.0
2.17D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2218 -2575.6723997212 -1.23D-11 1.70D-11 8.24D-09 28562.8
1.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2219 -2575.6723997212 9.09D-12 3.10D-11 8.24D-09 28575.5
3.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2220 -2575.6723997212 -1.86D-11 2.00D-10 8.24D-09 28588.4
2.33D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2221 -2575.6723997212 1.09D-11 1.74D-10 8.24D-09 28601.3
2.03D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2222 -2575.6723997212 1.41D-11 6.55D-12 8.24D-09 28614.0
6.72D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2223 -2575.6723997212 -3.14D-11 1.53D-11 8.24D-09 28626.8
1.55D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2224 -2575.6723997211 7.09D-11 3.68D-11 8.24D-09 28639.6
3.77D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2225 -2575.6723997212 -7.91D-11 2.81D-11 8.24D-09 28652.4
2.94D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2226 -2575.6723997212 3.00D-11 4.73D-11 8.24D-09 28665.1
5.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2227 -2575.6723997212 1.82D-12 4.23D-11 8.24D-09 28678.0
4.93D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2228 -2575.6723997212 -9.09D-12 1.99D-12 8.24D-09 28690.7
2.29D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2229 -2575.6723997212 1.68D-11 2.62D-11 8.24D-09 28703.5
3.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2230 -2575.6723997212 -1.41D-11 1.69D-10 8.24D-09 28716.2
1.97D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2231 -2575.6723997212 1.86D-11 1.47D-10 8.24D-09 28729.0
1.71D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2232 -2575.6723997212 -1.27D-11 3.49D-12 8.24D-09 28741.8
3.62D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2233 -2575.6723997212 -2.23D-11 1.59D-11 8.24D-09 28754.5
1.80D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2234 -2575.6723997212 4.46D-11 9.13D-11 8.24D-09 28767.3
1.06D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2235 -2575.6723997212 -3.50D-11 8.99D-11 8.24D-09 28780.1
1.05D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2236 -2575.6723997212 -1.77D-11 3.39D-11 8.24D-09 28792.8
3.73D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2237 -2575.6723997212 3.55D-11 2.12D-11 8.24D-09 28805.7
2.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2238 -2575.6723997212 -9.09D-12 1.85D-12 8.24D-09 28818.4
2.04D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2239 -2575.6723997212 4.09D-12 9.46D-12 8.24D-09 28831.3
1.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2240 -2575.6723997212 -1.00D-11 5.87D-11 8.24D-09 28844.0
6.82D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2241 -2575.6723997212 9.09D-12 5.27D-11 8.24D-09 28856.9
6.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2242 -2575.6723997212 -1.18D-11 9.26D-12 8.24D-09 28869.7
9.59D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2243 -2575.6723997212 -2.36D-11 2.20D-11 8.24D-09 28882.6
2.27D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2244 -2575.6723997212 5.32D-11 1.83D-11 8.24D-09 28895.5
1.97D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2245 -2575.6723997212 -1.86D-11 4.53D-11 8.24D-09 28908.3
5.27D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2246 -2575.6723997212 6.82D-12 4.02D-11 8.24D-09 28921.1
4.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2247 -2575.6723997212 -4.55D-13 2.54D-12 8.24D-09 28934.0
2.59D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2248 -2575.6723997212 7.73D-12 8.65D-12 8.24D-09 28946.8
9.48D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2249 -2575.6723997212 -3.91D-11 4.24D-11 8.24D-09 28959.6
4.87D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2250 -2575.6723997212 2.73D-11 5.08D-11 8.24D-09 28972.4
5.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2251 -2575.6723997212 2.32D-11 3.62D-11 8.24D-09 28985.0
4.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2252 -2575.6723997212 -3.96D-11 2.11D-11 8.24D-09 28998.7
2.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2253 -2575.6723997212 3.77D-11 2.09D-10 8.24D-09 29011.5
2.44D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2254 -2575.6723997212 -2.00D-11 1.86D-10 8.24D-09 29024.2
2.17D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2255 -2575.6723997212 -3.91D-11 2.51D-11 8.24D-09 29037.0
2.62D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2256 -2575.6723997212 4.23D-11 1.67D-11 8.24D-09 29049.9
1.73D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2257 -2575.6723997212 -1.91D-11 2.80D-12 8.24D-09 29062.6
3.26D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2258 -2575.6723997212 1.68D-11 1.80D-11 8.24D-09 29075.5
2.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2259 -2575.6723997212 -1.14D-11 1.16D-10 8.24D-09 29088.3
1.35D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2260 -2575.6723997212 1.55D-11 1.03D-10 8.24D-09 29101.0
1.20D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2261 -2575.6723997212 -9.09D-12 2.08D-12 8.24D-09 29113.8
2.13D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2262 -2575.6723997212 -5.91D-12 1.90D-11 8.24D-09 29126.7
2.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2263 -2575.6723997212 -3.05D-11 1.19D-10 8.24D-09 29139.4
1.39D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2264 -2575.6723997212 2.96D-11 1.06D-10 8.24D-09 29152.2
1.23D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2265 -2575.6723997212 2.64D-11 1.68D-11 8.24D-09 29165.0
1.76D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2266 -2575.6723997212 -4.50D-11 4.85D-11 8.24D-09 29177.8
5.26D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2267 -2575.6723997211 6.14D-11 5.97D-11 8.24D-09 29190.6
6.83D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2268 -2575.6723997212 -5.50D-11 2.04D-11 8.24D-09 29203.5
2.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2269 -2575.6723997212 2.09D-11 5.21D-11 8.24D-09 29216.4
6.07D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2270 -2575.6723997212 -1.23D-11 4.83D-11 8.24D-09 29229.2
5.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2271 -2575.6723997212 1.41D-11 3.80D-12 8.24D-09 29242.0
3.99D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2272 -2575.6723997212 -5.46D-12 1.40D-11 8.24D-09 29254.8
1.57D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2273 -2575.6723997212 -1.86D-11 7.63D-11 8.24D-09 29267.6
8.81D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2274 -2575.6723997212 3.55D-11 7.86D-11 8.24D-09 29280.6
9.15D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2275 -2575.6723997212 -1.00D-11 1.55D-11 8.24D-09 29293.4
1.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2276 -2575.6723997212 -9.55D-12 2.57D-12 8.24D-09 29306.3
2.31D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2277 -2575.6723997212 -4.55D-13 4.53D-12 8.24D-09 29319.5
4.62D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2278 -2575.6723997212 4.55D-12 1.09D-11 8.24D-09 29332.2
1.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2279 -2575.6723997212 -3.55D-11 2.70D-11 8.24D-09 29345.1
2.79D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2280 -2575.6723997212 5.14D-11 2.35D-11 8.24D-09 29357.9
2.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2281 -2575.6723997212 -2.32D-11 6.25D-11 8.24D-09 29370.8
7.28D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2282 -2575.6723997212 4.55D-12 5.06D-11 8.24D-09 29383.6
5.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2283 -2575.6723997212 1.18D-11 2.76D-12 8.24D-09 29396.5
2.82D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2284 -2575.6723997212 -1.05D-11 2.95D-11 8.24D-09 29409.3
3.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2285 -2575.6723997212 -2.41D-11 1.87D-10 8.24D-09 29422.1
2.18D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2286 -2575.6723997212 4.00D-11 1.66D-10 8.24D-09 29434.9
1.94D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2287 -2575.6723997212 9.55D-12 2.16D-11 8.24D-09 29447.7
2.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2288 -2575.6723997212 -8.05D-11 5.61D-11 8.24D-09 29460.5
5.97D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2289 -2575.6723997212 8.55D-11 6.31D-11 8.24D-09 29473.3
7.14D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2290 -2575.6723997212 -2.64D-11 3.02D-11 8.24D-09 29486.2
3.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2291 -2575.6723997212 -2.59D-11 1.28D-11 8.24D-09 29499.0
1.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2292 -2575.6723997212 3.64D-12 8.25D-11 8.24D-09 29511.7
9.61D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2293 -2575.6723997212 1.91D-11 7.22D-11 8.24D-09 29524.6
8.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2294 -2575.6723997212 -1.64D-11 6.53D-13 8.24D-09 29537.3
7.56D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2295 -2575.6723997212 7.28D-12 7.75D-13 8.24D-09 29550.1
8.96D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2296 -2575.6723997212 -6.37D-12 4.86D-12 8.24D-09 29562.9
5.66D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2297 -2575.6723997212 1.18D-11 3.13D-11 8.24D-09 29575.6
3.65D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2298 -2575.6723997212 1.82D-12 2.02D-10 8.24D-09 29588.4
2.36D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2299 -2575.6723997212 8.64D-12 1.75D-10 8.24D-09 29601.2
2.04D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2300 -2575.6723997212 -1.64D-11 3.92D-12 8.24D-09 29614.0
3.96D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2301 -2575.6723997212 3.64D-12 7.35D-12 8.24D-09 29626.9
7.51D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2302 -2575.6723997212 -2.91D-11 1.88D-11 8.24D-09 29639.6
1.97D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2303 -2575.6723997211 7.32D-11 6.37D-11 8.24D-09 29652.5
7.04D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2304 -2575.6723997212 -5.55D-11 8.32D-11 8.24D-09 29665.3
9.59D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2305 -2575.6723997212 -1.82D-12 3.91D-11 8.24D-09 29678.1
4.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2306 -2575.6723997212 1.23D-11 1.06D-11 8.24D-09 29690.8
1.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2307 -2575.6723997212 -6.82D-12 6.76D-11 8.24D-09 29703.7
7.87D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2308 -2575.6723997212 1.82D-12 5.78D-11 8.24D-09 29716.5
6.73D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2309 -2575.6723997212 1.50D-11 6.31D-12 8.24D-09 29729.4
6.74D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2310 -2575.6723997212 -2.23D-11 3.39D-11 8.24D-09 29742.2
3.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2311 -2575.6723997212 3.82D-11 2.06D-10 8.24D-09 29755.0
2.40D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2312 -2575.6723997212 -3.68D-11 1.93D-10 8.24D-09 29767.8
2.24D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2313 -2575.6723997212 -2.73D-12 1.69D-11 8.24D-09 29780.6
1.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2314 -2575.6723997212 1.18D-11 1.19D-11 8.24D-09 29793.3
1.38D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2315 -2575.6723997212 4.55D-12 7.58D-11 8.24D-09 29806.1
8.83D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2316 -2575.6723997212 -1.32D-11 6.66D-11 8.24D-09 29818.9
7.76D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2317 -2575.6723997212 3.18D-12 6.01D-12 8.24D-09 29831.7
6.12D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2318 -2575.6723997212 2.96D-11 1.76D-11 8.24D-09 29844.4
1.88D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2319 -2575.6723997212 -6.18D-11 7.43D-11 8.24D-09 29857.5
8.44D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2320 -2575.6723997212 5.28D-11 9.41D-11 8.24D-09 29870.3
1.09D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2321 -2575.6723997212 -8.64D-12 3.44D-11 8.24D-09 29883.1
3.99D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2322 -2575.6723997212 -1.05D-11 1.16D-11 8.24D-09 29895.9
1.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2323 -2575.6723997212 1.32D-11 7.48D-11 8.24D-09 29908.6
8.71D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2324 -2575.6723997212 -6.82D-12 6.57D-11 8.24D-09 29921.3
7.65D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2325 -2575.6723997212 6.82D-12 2.44D-12 8.24D-09 29934.1
2.54D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2326 -2575.6723997212 1.82D-12 5.44D-12 8.24D-09 29946.9
5.54D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2327 -2575.6723997212 -1.86D-11 1.31D-11 8.24D-09 29959.7
1.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2328 -2575.6723997211 5.28D-11 3.32D-11 8.24D-09 29972.5
3.45D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2329 -2575.6723997212 -9.50D-11 3.14D-11 8.24D-09 29985.3
3.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2330 -2575.6723997212 4.37D-11 7.39D-11 8.24D-09 29998.1
8.59D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2331 -2575.6723997212 6.37D-12 6.26D-11 8.24D-09 30010.8
7.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2332 -2575.6723997212 3.18D-12 4.54D-12 8.24D-09 30023.7
5.06D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2333 -2575.6723997212 -1.59D-11 1.92D-11 8.24D-09 30036.5
2.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2334 -2575.6723997212 4.00D-11 1.17D-10 8.24D-09 30049.3
1.36D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2335 -2575.6723997212 -2.14D-11 1.06D-10 8.24D-09 30062.2
1.24D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2336 -2575.6723997212 -3.00D-11 2.61D-11 8.24D-09 30075.0
2.82D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2337 -2575.6723997212 5.14D-11 1.54D-11 8.24D-09 30087.9
1.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2338 -2575.6723997212 -3.73D-11 4.33D-11 8.24D-09 30100.7
5.05D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2339 -2575.6723997212 -1.36D-12 3.96D-11 8.24D-09 30113.5
4.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2340 -2575.6723997212 -8.64D-12 1.55D-11 8.24D-09 30126.2
1.80D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2341 -2575.6723997212 8.64D-12 1.00D-10 8.24D-09 30139.0
1.17D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2342 -2575.6723997212 1.41D-11 8.70D-11 8.24D-09 30151.9
1.01D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2343 -2575.6723997212 4.55D-12 1.26D-12 8.24D-09 30164.7
1.33D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2344 -2575.6723997212 -1.55D-11 7.50D-12 8.24D-09 30177.5
8.61D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2345 -2575.6723997212 1.91D-11 4.58D-11 8.24D-09 30190.4
5.32D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2346 -2575.6723997212 -1.36D-12 4.10D-11 8.24D-09 30203.2
4.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2347 -2575.6723997212 -2.82D-11 9.26D-12 8.24D-09 30215.9
9.79D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2348 -2575.6723997212 3.91D-11 2.94D-11 8.24D-09 30228.7
3.25D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2349 -2575.6723997212 -2.73D-11 3.86D-11 8.24D-09 30241.5
4.45D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2350 -2575.6723997212 -2.23D-11 5.67D-11 8.24D-09 30254.4
6.55D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2351 -2575.6723997212 3.32D-11 3.93D-11 8.24D-09 30267.3
4.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2352 -2575.6723997212 7.28D-12 4.58D-12 8.24D-09 30280.0
4.75D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2353 -2575.6723997212 -3.27D-11 1.45D-11 8.24D-09 30292.9
1.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2354 -2575.6723997212 3.41D-11 7.07D-11 8.24D-09 30305.7
8.12D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2355 -2575.6723997212 -3.14D-11 8.25D-11 8.24D-09 30319.8
9.59D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2356 -2575.6723997212 9.09D-12 2.65D-11 8.24D-09 30332.7
3.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2357 -2575.6723997212 3.18D-12 9.97D-12 8.24D-09 30345.5
1.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2358 -2575.6723997212 -2.68D-11 6.09D-11 8.24D-09 30358.3
7.08D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2359 -2575.6723997212 2.91D-11 5.55D-11 8.24D-09 30371.1
6.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2360 -2575.6723997212 1.36D-11 1.11D-11 8.24D-09 30384.0
1.15D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2361 -2575.6723997212 -5.41D-11 2.57D-11 8.24D-09 30396.8
2.62D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2362 -2575.6723997212 5.68D-11 1.84D-11 8.24D-09 30409.7
1.88D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2363 -2575.6723997212 -1.55D-11 7.12D-12 8.24D-09 30422.5
8.29D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2364 -2575.6723997212 3.18D-12 4.58D-11 8.24D-09 30435.3
5.33D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2365 -2575.6723997212 -9.09D-13 3.69D-11 8.24D-09 30448.1
4.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2366 -2575.6723997212 1.46D-11 2.07D-11 8.24D-09 30460.9
2.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2367 -2575.6723997212 -8.64D-12 1.33D-10 8.24D-09 30473.7
1.55D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2368 -2575.6723997212 -1.09D-11 1.16D-10 8.24D-09 30486.5
1.36D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2369 -2575.6723997212 -2.86D-11 7.68D-12 8.24D-09 30499.3
7.90D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2370 -2575.6723997212 6.14D-11 1.82D-11 8.24D-09 30512.2
1.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2371 -2575.6723997212 -7.82D-11 4.86D-11 8.24D-09 30524.9
5.13D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2372 -2575.6723997211 9.87D-11 5.15D-11 8.24D-09 30537.6
5.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2373 -2575.6723997212 -3.82D-11 1.23D-10 8.24D-09 30550.5
1.43D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2374 -2575.6723997212 -1.96D-11 1.00D-10 8.24D-09 30563.3
1.16D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2375 -2575.6723997212 1.82D-12 3.57D-12 8.24D-09 30576.1
4.06D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2376 -2575.6723997212 5.91D-12 2.12D-11 8.24D-09 30588.9
2.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2377 -2575.6723997212 1.36D-12 1.35D-10 8.24D-09 30601.7
1.57D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2378 -2575.6723997212 -3.00D-11 1.21D-10 8.24D-09 30614.7
1.41D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2379 -2575.6723997212 0.00D+00 1.36D-11 8.24D-09 30627.5
1.44D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2380 -2575.6723997212 5.32D-11 3.33D-11 8.24D-09 30641.4
3.53D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2381 -2575.6723997212 -4.27D-11 3.70D-11 8.24D-09 30654.1
4.17D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2382 -2575.6723997212 1.50D-11 8.56D-11 8.24D-09 30666.9
9.95D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2383 -2575.6723997212 2.14D-11 6.75D-11 8.24D-09 30679.7
7.84D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2384 -2575.6723997212 -9.09D-12 3.73D-12 8.24D-09 30692.5
4.25D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2385 -2575.6723997212 -6.37D-12 1.43D-11 8.24D-09 30705.3
1.65D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2386 -2575.6723997212 -2.68D-11 8.89D-11 8.24D-09 30718.1
1.03D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2387 -2575.6723997212 1.27D-11 8.02D-11 8.24D-09 30731.0
9.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2388 -2575.6723997212 1.68D-11 1.48D-11 8.24D-09 30743.8
1.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2389 -2575.6723997212 -4.23D-11 4.99D-11 8.24D-09 30756.7
5.21D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2390 -2575.6723997212 5.68D-11 4.78D-11 8.24D-09 30769.6
5.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2391 -2575.6723997212 -8.64D-12 9.98D-11 8.24D-09 30782.4
1.15D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2392 -2575.6723997212 -3.41D-11 7.71D-11 8.24D-09 30795.3
8.94D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2393 -2575.6723997212 8.64D-12 3.31D-12 8.24D-09 30808.2
3.82D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2394 -2575.6723997212 1.91D-11 2.84D-11 8.24D-09 30821.0
3.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2395 -2575.6723997212 -9.55D-12 1.83D-10 8.24D-09 30833.8
2.14D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2396 -2575.6723997212 -1.46D-11 1.60D-10 8.24D-09 30846.6
1.86D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2397 -2575.6723997212 2.27D-11 4.37D-12 8.24D-09 30859.6
4.49D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2398 -2575.6723997212 1.27D-11 1.02D-11 8.24D-09 30872.4
1.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2399 -2575.6723997212 -6.46D-11 2.53D-11 8.24D-09 30885.2
2.62D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2400 -2575.6723997212 6.55D-11 2.22D-11 8.24D-09 30898.0
2.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2401 -2575.6723997212 -1.86D-11 5.90D-11 8.24D-09 30910.8
6.88D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2402 -2575.6723997212 9.55D-12 5.03D-11 8.24D-09 30923.6
5.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2403 -2575.6723997212 -1.14D-11 1.43D-12 8.24D-09 30936.4
1.45D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2404 -2575.6723997212 -2.73D-12 7.14D-12 8.24D-09 30949.3
8.09D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2405 -2575.6723997212 -1.73D-11 4.14D-11 8.24D-09 30962.2
4.80D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2406 -2575.6723997212 2.82D-11 4.00D-11 8.24D-09 30975.0
4.66D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2407 -2575.6723997212 -8.64D-12 1.20D-11 8.24D-09 30987.8
1.27D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2408 -2575.6723997213 -5.64D-11 2.80D-11 8.24D-09 31000.6
2.95D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2409 -2575.6723997212 6.64D-11 3.07D-11 8.24D-09 31013.5
3.44D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2410 -2575.6723997212 -6.37D-12 7.03D-11 8.24D-09 31026.3
8.18D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2411 -2575.6723997212 -2.00D-11 5.71D-11 8.24D-09 31039.2
6.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2412 -2575.6723997212 4.55D-13 5.54D-13 8.24D-09 31052.1
5.80D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2413 -2575.6723997212 1.64D-11 2.22D-12 8.24D-09 31064.9
2.47D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2414 -2575.6723997212 -9.09D-13 1.18D-11 8.24D-09 31078.7
1.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2415 -2575.6723997212 -5.91D-12 7.39D-11 8.24D-09 31091.6
8.59D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2416 -2575.6723997212 -1.82D-12 6.76D-11 8.24D-09 31104.5
7.87D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2417 -2575.6723997212 -1.86D-11 1.04D-11 8.24D-09 31117.4
1.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2418 -2575.6723997212 5.28D-11 2.40D-11 8.24D-09 31130.2
2.45D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2419 -2575.6723997212 -5.78D-11 1.82D-11 8.24D-09 31143.0
1.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2420 -2575.6723997212 3.09D-11 2.65D-11 8.24D-09 31155.9
3.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2421 -2575.6723997212 4.55D-13 1.71D-10 8.24D-09 31168.7
1.99D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2422 -2575.6723997212 -1.09D-11 1.49D-10 8.24D-09 31181.5
1.73D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2423 -2575.6723997212 1.46D-11 2.81D-12 8.24D-09 31194.3
2.86D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2424 -2575.6723997212 -1.82D-11 9.63D-12 8.24D-09 31207.1
1.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2425 -2575.6723997212 3.59D-11 4.75D-11 8.24D-09 31219.9
5.46D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2426 -2575.6723997212 -1.23D-11 5.53D-11 8.24D-09 31232.7
6.44D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2427 -2575.6723997212 -1.64D-11 1.80D-11 8.24D-09 31245.5
2.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2428 -2575.6723997212 5.00D-12 9.24D-12 8.24D-09 31258.7
1.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2429 -2575.6723997212 -1.41D-11 5.65D-11 8.24D-09 31271.5
6.57D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2430 -2575.6723997212 1.32D-11 4.97D-11 8.24D-09 31284.2
5.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2431 -2575.6723997212 1.00D-11 1.11D-11 8.24D-09 31297.1
1.17D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2432 -2575.6723997212 -4.09D-11 3.78D-11 8.24D-09 31310.0
4.20D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2433 -2575.6723997212 3.00D-11 4.90D-11 8.24D-09 31322.8
5.65D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2434 -2575.6723997212 -9.09D-13 2.09D-11 8.24D-09 31335.6
2.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2435 -2575.6723997212 -3.18D-12 4.70D-12 8.24D-09 31348.4
5.46D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2436 -2575.6723997212 2.27D-12 3.02D-11 8.24D-09 31381.4
3.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2437 -2575.6723997212 4.09D-12 1.95D-10 8.24D-09 31394.2
2.27D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2438 -2575.6723997212 -1.23D-11 1.69D-10 8.24D-09 31407.1
1.96D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2439 -2575.6723997212 1.14D-11 4.09D-12 8.24D-09 31420.0
4.19D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2440 -2575.6723997212 1.36D-11 1.20D-11 8.24D-09 31432.8
1.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2441 -2575.6723997212 -4.27D-11 5.21D-11 8.24D-09 31445.7
5.94D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2442 -2575.6723997212 5.41D-11 6.40D-11 8.24D-09 31458.6
7.43D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2443 -2575.6723997212 -1.27D-11 1.88D-11 8.24D-09 31471.4
2.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2444 -2575.6723997212 -4.55D-12 2.96D-11 8.24D-09 31484.8
3.44D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2445 -2575.6723997212 -2.59D-11 1.90D-10 8.24D-09 31497.6
2.21D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2446 -2575.6723997212 2.32D-11 1.65D-10 8.24D-09 31510.5
1.93D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2447 -2575.6723997212 -2.96D-11 9.02D-12 8.24D-09 31523.2
9.19D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2448 -2575.6723997212 -1.73D-11 2.18D-11 8.24D-09 31536.1
2.23D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2449 -2575.6723997212 6.05D-11 1.67D-11 8.24D-09 31548.8
1.74D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2450 -2575.6723997212 -1.82D-11 2.89D-11 8.24D-09 31561.7
3.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2451 -2575.6723997212 -2.27D-12 1.86D-10 8.24D-09 31574.6
2.17D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2452 -2575.6723997212 3.18D-12 1.62D-10 8.24D-09 31587.4
1.89D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2453 -2575.6723997212 -6.82D-12 6.36D-13 8.24D-09 31600.3
6.62D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2454 -2575.6723997212 1.96D-11 2.41D-12 8.24D-09 31613.0
2.70D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2455 -2575.6723997212 -1.41D-11 1.32D-11 8.24D-09 31625.7
1.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2456 -2575.6723997212 -1.86D-11 8.29D-11 8.24D-09 31638.6
9.65D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2457 -2575.6723997212 1.50D-11 7.31D-11 8.24D-09 31651.4
8.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2458 -2575.6723997212 1.36D-11 1.14D-11 8.24D-09 31664.3
1.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2459 -2575.6723997212 -5.28D-11 3.75D-11 8.24D-09 31677.1
4.16D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2460 -2575.6723997212 4.59D-11 4.89D-11 8.24D-09 31690.0
5.64D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2461 -2575.6723997212 -2.32D-11 2.43D-11 8.24D-09 31702.8
2.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2462 -2575.6723997212 1.96D-11 1.79D-11 8.24D-09 31715.6
2.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2463 -2575.6723997212 6.37D-12 1.15D-10 8.24D-09 31728.5
1.34D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2464 -2575.6723997212 -1.91D-11 1.00D-10 8.24D-09 31741.4
1.17D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2465 -2575.6723997212 9.55D-12 4.34D-12 8.24D-09 31754.2
4.49D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2466 -2575.6723997212 -1.82D-12 1.26D-11 8.24D-09 31767.0
1.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2467 -2575.6723997212 -2.05D-11 5.62D-11 8.24D-09 31779.9
6.41D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2468 -2575.6723997212 2.77D-11 7.00D-11 8.24D-09 31792.7
8.13D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2469 -2575.6723997212 -3.18D-12 2.82D-11 8.24D-09 31805.4
3.27D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2470 -2575.6723997212 -1.32D-11 2.13D-11 8.24D-09 31818.2
2.47D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2471 -2575.6723997212 2.59D-11 1.35D-10 8.24D-09 31831.1
1.57D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2472 -2575.6723997212 -3.09D-11 1.20D-10 8.24D-09 31843.9
1.40D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2473 -2575.6723997212 1.36D-12 1.57D-11 8.24D-09 31856.7
1.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2474 -2575.6723997212 5.64D-11 3.92D-11 8.24D-09 31869.6
4.13D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2475 -2575.6723997212 -7.00D-11 4.22D-11 8.24D-09 31882.4
4.73D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2476 -2575.6723997212 2.09D-11 9.75D-11 8.24D-09 31895.2
1.13D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2477 -2575.6723997212 2.55D-11 7.89D-11 8.24D-09 31908.1
9.17D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2478 -2575.6723997212 -1.77D-11 2.07D-12 8.24D-09 31920.7
2.29D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2479 -2575.6723997212 9.55D-12 1.17D-11 8.24D-09 31933.5
1.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2480 -2575.6723997212 2.27D-12 7.31D-11 8.24D-09 31946.4
8.51D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2481 -2575.6723997212 -1.77D-11 6.53D-11 8.24D-09 31959.6
7.60D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2482 -2575.6723997212 -1.64D-11 1.11D-11 8.24D-09 31972.4
1.17D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2483 -2575.6723997212 5.41D-11 3.44D-11 8.24D-09 31985.3
3.79D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2484 -2575.6723997212 -2.91D-11 4.43D-11 8.24D-09 31998.1
5.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2485 -2575.6723997212 -3.14D-11 7.08D-11 8.24D-09 32011.0
8.19D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2486 -2575.6723997212 4.32D-11 5.16D-11 8.24D-09 32023.8
5.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2487 -2575.6723997212 -2.82D-11 2.16D-12 8.24D-09 32036.5
2.50D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2488 -2575.6723997212 1.36D-12 1.89D-11 8.24D-09 32049.4
2.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2489 -2575.6723997212 1.59D-11 1.22D-10 8.24D-09 32062.1
1.42D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2490 -2575.6723997212 -5.46D-12 1.05D-10 8.24D-09 32074.9
1.22D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2491 -2575.6723997212 -9.09D-13 2.16D-12 8.24D-09 32087.7
2.44D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2492 -2575.6723997212 4.09D-12 9.15D-12 8.24D-09 32100.5
1.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2493 -2575.6723997212 -5.00D-12 5.68D-11 8.24D-09 32113.3
6.61D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2494 -2575.6723997212 -4.09D-12 5.30D-11 8.24D-09 32126.1
6.17D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2495 -2575.6723997212 -1.96D-11 9.90D-12 8.24D-09 32138.9
1.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2496 -2575.6723997212 5.64D-11 2.27D-11 8.24D-09 32151.8
2.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2497 -2575.6723997213 -7.82D-11 8.40D-11 8.24D-09 32164.6
9.40D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2498 -2575.6723997212 7.09D-11 1.08D-10 8.24D-09 32177.4
1.25D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2499 -2575.6723997212 -1.27D-11 4.51D-11 8.24D-09 32190.2
5.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2500 -2575.6723997212 -8.64D-12 1.52D-12 8.24D-09 32203.5
1.69D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2501 -2575.6723997212 4.55D-13 6.01D-12 8.24D-09 32216.3
6.90D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2502 -2575.6723997212 -6.82D-12 3.67D-11 8.24D-09 32229.1
4.27D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2503 -2575.6723997212 -1.23D-11 2.35D-10 8.24D-09 32242.0
2.74D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2504 -2575.6723997212 1.82D-11 2.06D-10 8.24D-09 32254.9
2.40D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2505 -2575.6723997212 3.09D-11 2.48D-11 8.24D-09 32267.8
2.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2506 -2575.6723997212 -6.18D-11 4.24D-11 8.24D-09 32280.5
4.34D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2507 -2575.6723997212 7.23D-11 3.29D-11 8.24D-09 32293.3
3.55D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2508 -2575.6723997212 -3.73D-11 7.46D-11 8.24D-09 32306.2
8.68D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2509 -2575.6723997212 -1.91D-11 6.46D-11 8.24D-09 32319.1
7.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2510 -2575.6723997212 1.09D-11 1.63D-12 8.24D-09 32331.9
1.90D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2511 -2575.6723997212 -1.05D-11 2.22D-12 8.24D-09 32348.0
2.59D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2512 -2575.6723997212 7.73D-12 1.43D-11 8.24D-09 32360.7
1.67D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2513 -2575.6723997212 2.73D-12 9.26D-11 8.24D-09 32373.5
1.08D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2514 -2575.6723997212 -1.36D-12 8.02D-11 8.24D-09 32386.4
9.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2515 -2575.6723997212 5.91D-12 1.33D-12 8.24D-09 32399.3
1.55D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2516 -2575.6723997212 -8.64D-12 9.78D-12 8.24D-09 32412.1
1.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2517 -2575.6723997212 3.18D-12 6.32D-11 8.24D-09 32424.9
7.36D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2518 -2575.6723997212 -1.36D-11 5.34D-11 8.24D-09 32437.7
6.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2519 -2575.6723997212 2.14D-11 3.15D-12 8.24D-09 32450.5
3.66D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2520 -2575.6723997212 -9.09D-12 1.38D-11 8.24D-09 32463.4
1.60D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2521 -2575.6723997212 0.00D+00 8.89D-11 8.24D-09 32476.2
1.04D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2522 -2575.6723997212 4.09D-12 7.85D-11 8.24D-09 32489.0
9.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2523 -2575.6723997212 -6.37D-12 2.26D-12 8.24D-09 32501.8
2.44D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2524 -2575.6723997212 -5.46D-12 4.21D-12 8.24D-09 32514.6
4.31D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2525 -2575.6723997212 7.73D-12 1.14D-11 8.24D-09 32527.5
1.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2526 -2575.6723997212 -2.73D-11 4.00D-11 8.24D-09 32540.4
4.46D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2527 -2575.6723997212 3.64D-11 5.11D-11 8.24D-09 32553.2
5.91D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2528 -2575.6723997212 -1.14D-11 1.88D-11 8.24D-09 32566.0
2.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2529 -2575.6723997212 7.73D-12 2.17D-11 8.24D-09 32578.8
2.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2530 -2575.6723997212 1.82D-12 1.40D-10 8.24D-09 32591.7
1.63D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2531 -2575.6723997212 -2.05D-11 1.20D-10 8.24D-09 32604.5
1.40D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2532 -2575.6723997212 2.09D-11 7.14D-12 8.24D-09 32617.3
7.33D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2533 -2575.6723997212 -3.68D-11 2.16D-11 8.24D-09 32630.2
2.33D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2534 -2575.6723997212 7.64D-11 9.78D-11 8.24D-09 32643.0
1.12D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2535 -2575.6723997212 -6.32D-11 1.17D-10 8.24D-09 32655.9
1.36D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2536 -2575.6723997212 1.32D-11 4.04D-11 8.24D-09 32668.7
4.67D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2537 -2575.6723997212 -9.55D-12 1.52D-12 8.24D-09 32681.5
1.73D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2538 -2575.6723997212 1.73D-11 2.58D-12 8.24D-09 32694.4
2.66D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2539 -2575.6723997212 -6.37D-12 7.80D-12 8.24D-09 32707.2
8.48D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2540 -2575.6723997212 5.46D-12 3.65D-11 8.24D-09 32720.1
4.18D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2541 -2575.6723997212 1.82D-12 4.70D-11 8.24D-09 32733.0
5.46D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2542 -2575.6723997212 -1.82D-11 2.14D-11 8.24D-09 32745.8
2.48D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2543 -2575.6723997212 1.68D-11 2.76D-11 8.24D-09 32758.5
3.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2544 -2575.6723997212 -1.77D-11 1.72D-10 8.24D-09 32771.3
2.00D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2545 -2575.6723997212 1.96D-11 1.56D-10 8.24D-09 32784.2
1.82D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2546 -2575.6723997212 2.00D-11 2.94D-11 8.24D-09 32797.0
3.12D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2547 -2575.6723997212 -4.73D-11 1.96D-11 8.24D-09 32809.8
2.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2548 -2575.6723997212 2.09D-11 1.32D-12 8.24D-09 32822.7
1.34D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2549 -2575.6723997212 4.55D-13 3.14D-12 8.24D-09 32835.5
3.20D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2550 -2575.6723997212 -2.73D-12 7.79D-12 8.24D-09 32848.4
8.04D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2551 -2575.6723997212 -2.27D-11 2.34D-11 8.24D-09 32861.2
2.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2552 -2575.6723997212 7.32D-11 1.08D-10 8.24D-09 32874.0
1.23D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2553 -2575.6723997212 -5.32D-11 1.28D-10 8.24D-09 32886.8
1.49D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2554 -2575.6723997212 7.73D-12 4.14D-11 8.24D-09 32899.6
4.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2555 -2575.6723997212 5.46D-12 3.77D-12 8.24D-09 32912.4
4.38D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2556 -2575.6723997212 -6.37D-12 2.42D-11 8.24D-09 32925.2
2.82D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2557 -2575.6723997212 -2.27D-12 1.56D-10 8.24D-09 32938.1
1.82D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2558 -2575.6723997212 -1.82D-12 1.37D-10 8.24D-09 32951.0
1.60D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2559 -2575.6723997212 0.00D+00 3.48D-12 8.24D-09 32963.9
3.56D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2560 -2575.6723997213 -3.73D-11 1.15D-11 8.24D-09 32976.6
1.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2561 -2575.6723997212 5.87D-11 5.56D-11 8.24D-09 32989.5
6.38D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2562 -2575.6723997212 -3.68D-11 6.62D-11 8.24D-09 33002.4
7.70D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2563 -2575.6723997212 1.59D-11 2.13D-11 8.24D-09 33015.2
2.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2564 -2575.6723997212 8.64D-12 2.87D-12 8.24D-09 33028.0
2.92D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2565 -2575.6723997212 -2.73D-11 6.83D-12 8.24D-09 33040.9
6.96D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2566 -2575.6723997212 3.32D-11 1.65D-11 8.24D-09 33053.8
1.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2567 -2575.6723997213 -6.64D-11 4.34D-11 8.24D-09 33066.7
4.56D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2568 -2575.6723997212 9.60D-11 4.39D-11 8.24D-09 33079.5
4.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2569 -2575.6723997212 -2.59D-11 1.07D-10 8.24D-09 33092.3
1.25D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2570 -2575.6723997212 -1.46D-11 8.72D-11 8.24D-09 33105.1
1.01D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2571 -2575.6723997212 -8.19D-12 1.01D-12 8.24D-09 33118.0
1.03D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2572 -2575.6723997212 1.00D-11 1.23D-11 8.24D-09 33130.9
1.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2573 -2575.6723997212 1.27D-11 7.74D-11 8.24D-09 33143.7
9.01D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2574 -2575.6723997212 -1.41D-11 6.94D-11 8.24D-09 33156.6
8.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2575 -2575.6723997212 -3.14D-11 1.05D-11 8.24D-09 33169.4
1.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2576 -2575.6723997212 5.87D-11 2.96D-11 8.24D-09 33182.2
3.22D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2577 -2575.6723997212 -4.59D-11 3.59D-11 8.24D-09 33195.0
4.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2578 -2575.6723997212 1.82D-12 6.95D-11 8.24D-09 33207.9
8.05D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2579 -2575.6723997212 2.86D-11 5.14D-11 8.24D-09 33220.7
5.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2580 -2575.6723997212 -5.00D-12 7.14D-12 8.24D-09 33233.6
8.21D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2581 -2575.6723997212 -9.09D-13 3.47D-11 8.24D-09 33246.4
4.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2582 -2575.6723997212 -3.73D-11 2.21D-10 8.24D-09 33259.2
2.57D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2583 -2575.6723997212 3.73D-11 1.96D-10 8.24D-09 33272.0
2.28D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2584 -2575.6723997212 1.86D-11 2.10D-11 8.24D-09 33284.9
2.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2585 -2575.6723997213 -9.23D-11 5.13D-11 8.24D-09 33297.7
5.34D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2586 -2575.6723997212 1.08D-10 4.99D-11 8.24D-09 33310.5
5.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2587 -2575.6723997212 -2.77D-11 1.21D-10 8.24D-09 33323.3
1.40D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2588 -2575.6723997212 -2.77D-11 1.00D-10 8.24D-09 33336.3
1.16D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2589 -2575.6723997212 1.18D-11 9.52D-13 8.24D-09 33349.1
1.07D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2590 -2575.6723997212 1.82D-12 3.71D-12 8.24D-09 33362.0
4.27D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2591 -2575.6723997212 -1.82D-12 2.29D-11 8.24D-09 33374.8
2.67D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2592 -2575.6723997212 -1.96D-11 1.47D-10 8.24D-09 33387.6
1.71D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2593 -2575.6723997212 3.18D-11 1.29D-10 8.24D-09 33400.5
1.50D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2594 -2575.6723997212 -1.82D-11 8.64D-12 8.24D-09 33413.2
8.81D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2595 -2575.6723997212 -1.77D-11 2.06D-11 8.24D-09 33426.1
2.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2596 -2575.6723997211 9.23D-11 5.09D-11 8.24D-09 33438.9
5.24D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2597 -2575.6723997213 -1.04D-10 4.34D-11 8.24D-09 33451.7
4.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2598 -2575.6723997212 3.96D-11 9.78D-11 8.24D-09 33464.5
1.14D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2599 -2575.6723997212 0.00D+00 8.30D-11 8.24D-09 33477.4
9.66D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2600 -2575.6723997212 -3.64D-12 5.30D-13 8.24D-09 33490.3
6.17D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2601 -2575.6723997212 2.27D-12 2.55D-12 8.24D-09 33503.2
2.97D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2602 -2575.6723997212 -1.36D-12 1.65D-11 8.24D-09 33516.0
1.92D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2603 -2575.6723997212 5.91D-12 1.06D-10 8.24D-09 33528.9
1.24D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2604 -2575.6723997212 -1.18D-11 9.30D-11 8.24D-09 33541.8
1.08D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2605 -2575.6723997212 2.27D-12 1.50D-12 8.24D-09 33554.6
1.59D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2606 -2575.6723997212 6.37D-12 3.42D-12 8.24D-09 33567.4
3.57D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2607 -2575.6723997212 2.27D-12 2.22D-11 8.24D-09 33580.2
2.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2608 -2575.6723997212 -2.36D-11 6.11D-11 8.24D-09 33593.0
6.94D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2609 -2575.6723997212 8.19D-12 6.34D-11 8.24D-09 33605.7
7.37D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2610 -2575.6723997212 1.91D-11 1.49D-11 8.24D-09 33618.6
1.72D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2611 -2575.6723997212 -5.46D-12 7.76D-12 8.24D-09 33631.5
8.97D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2612 -2575.6723997212 -1.32D-11 4.85D-11 8.24D-09 33644.4
5.65D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2613 -2575.6723997212 1.82D-12 4.33D-11 8.24D-09 33657.3
5.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2614 -2575.6723997212 1.77D-11 7.40D-12 8.24D-09 33670.1
7.84D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2615 -2575.6723997212 -4.18D-11 2.31D-11 8.24D-09 33683.0
2.55D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2616 -2575.6723997212 9.09D-11 1.18D-10 8.24D-09 33695.9
1.36D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2617 -2575.6723997212 -7.69D-11 1.30D-10 8.24D-09 33708.8
1.52D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2618 -2575.6723997212 -8.19D-12 3.14D-11 8.24D-09 33721.6
3.62D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2619 -2575.6723997212 2.05D-11 1.60D-11 8.24D-09 33734.4
1.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2620 -2575.6723997212 3.00D-11 1.03D-10 8.24D-09 33747.3
1.19D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2621 -2575.6723997212 -3.55D-11 8.98D-11 8.24D-09 33760.1
1.05D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2622 -2575.6723997212 5.00D-12 8.20D-12 8.24D-09 33772.9
8.51D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2623 -2575.6723997212 2.32D-11 2.27D-11 8.24D-09 33785.7
2.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2624 -2575.6723997213 -7.37D-11 9.68D-11 8.24D-09 33798.5
1.10D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2625 -2575.6723997212 8.82D-11 1.19D-10 8.24D-09 33811.4
1.39D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2626 -2575.6723997212 -1.41D-11 4.41D-11 8.24D-09 33824.2
5.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2627 -2575.6723997212 -3.09D-11 1.44D-12 8.24D-09 33837.0
1.63D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2628 -2575.6723997212 2.09D-11 4.66D-12 8.24D-09 33849.9
5.31D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2629 -2575.6723997212 1.14D-11 2.78D-11 8.24D-09 33862.8
3.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2630 -2575.6723997212 -3.87D-11 1.77D-10 8.24D-09 33875.7
2.07D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2631 -2575.6723997212 3.09D-11 1.56D-10 8.24D-09 33888.6
1.81D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2632 -2575.6723997212 4.55D-12 1.51D-11 8.24D-09 33901.4
1.57D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2633 -2575.6723997213 -5.18D-11 4.07D-11 8.24D-09 33914.2
4.35D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2634 -2575.6723997212 6.28D-11 4.77D-11 8.24D-09 33927.0
5.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2635 -2575.6723997212 -1.14D-11 1.02D-10 8.24D-09 33939.9
1.18D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2636 -2575.6723997212 -3.32D-11 8.11D-11 8.24D-09 33952.8
9.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2637 -2575.6723997212 1.96D-11 3.48D-12 8.24D-09 33965.6
4.00D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2638 -2575.6723997212 4.09D-12 1.46D-11 8.24D-09 33978.5
1.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2639 -2575.6723997212 -2.36D-11 9.23D-11 8.24D-09 33991.3
1.07D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2640 -2575.6723997212 1.41D-11 8.09D-11 8.24D-09 34004.2
9.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2641 -2575.6723997212 1.55D-11 1.05D-11 8.24D-09 34017.1
1.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2642 -2575.6723997213 -5.73D-11 2.65D-11 8.24D-09 34029.9
2.76D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2643 -2575.6723997212 5.91D-11 2.54D-11 8.24D-09 34042.8
2.81D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2644 -2575.6723997212 -1.09D-11 7.64D-11 8.24D-09 34055.6
8.90D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2645 -2575.6723997212 -3.18D-12 6.48D-11 8.24D-09 34068.5
7.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2646 -2575.6723997212 -8.19D-12 2.66D-12 8.24D-09 34081.3
2.75D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2647 -2575.6723997212 2.09D-11 1.76D-11 8.24D-09 34094.1
2.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2648 -2575.6723997212 -2.91D-11 1.08D-10 8.24D-09 34107.7
1.26D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2649 -2575.6723997212 3.18D-11 9.99D-11 8.24D-09 34120.5
1.16D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2650 -2575.6723997212 1.09D-11 2.21D-11 8.24D-09 34133.4
2.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2651 -2575.6723997213 -7.96D-11 6.18D-11 8.24D-09 34146.3
6.77D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2652 -2575.6723997212 8.59D-11 7.84D-11 8.24D-09 34159.1
9.01D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2653 -2575.6723997212 -3.59D-11 3.65D-11 8.24D-09 34172.0
4.25D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2654 -2575.6723997212 4.55D-12 7.39D-12 8.24D-09 34184.7
7.84D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2655 -2575.6723997212 1.64D-11 2.97D-11 8.24D-09 34197.6
3.44D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2656 -2575.6723997212 -1.73D-11 1.88D-10 8.24D-09 34210.6
2.19D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2657 -2575.6723997212 -1.32D-11 1.63D-10 8.24D-09 34223.3
1.90D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2658 -2575.6723997212 8.64D-12 7.93D-13 8.24D-09 34236.1
8.83D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2659 -2575.6723997212 -2.73D-12 1.27D-12 8.24D-09 34249.0
1.33D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2660 -2575.6723997212 2.14D-11 4.38D-12 8.24D-09 34262.6
4.86D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2661 -2575.6723997212 -3.64D-11 2.30D-11 8.24D-09 34275.4
2.65D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2662 -2575.6723997212 4.73D-11 1.43D-10 8.24D-09 34290.9
1.66D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2663 -2575.6723997212 -9.09D-12 1.28D-10 8.24D-09 34303.9
1.49D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2664 -2575.6723997212 -3.50D-11 2.26D-11 8.24D-09 34316.6
2.38D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2665 -2575.6723997212 6.96D-11 6.48D-11 8.24D-09 34329.4
7.05D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2666 -2575.6723997213 -8.69D-11 8.03D-11 8.24D-09 34342.2
9.20D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2667 -2575.6723997212 2.96D-11 3.83D-11 8.24D-09 34355.1
4.45D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2668 -2575.6723997212 2.73D-12 1.08D-11 8.24D-09 34368.0
1.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2669 -2575.6723997212 4.55D-12 6.97D-11 8.24D-09 34380.9
8.12D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2670 -2575.6723997212 -1.36D-12 6.15D-11 8.24D-09 34393.7
7.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2671 -2575.6723997212 -8.64D-12 1.20D-12 8.24D-09 34406.5
1.32D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2672 -2575.6723997212 5.00D-12 2.45D-12 8.24D-09 34419.4
2.64D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2673 -2575.6723997212 2.27D-12 1.07D-11 8.24D-09 34432.3
1.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2674 -2575.6723997212 1.82D-12 6.34D-11 8.24D-09 34445.1
7.36D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2675 -2575.6723997212 -1.91D-11 6.25D-11 8.24D-09 34458.0
7.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2676 -2575.6723997212 -7.73D-12 1.98D-11 8.24D-09 34470.8
2.17D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2677 -2575.6723997212 4.82D-11 5.65D-11 8.24D-09 34483.7
6.31D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2678 -2575.6723997213 -6.55D-11 7.45D-11 8.24D-09 34496.6
8.61D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2679 -2575.6723997212 3.09D-11 3.28D-11 8.24D-09 34509.4
3.81D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2680 -2575.6723997212 1.36D-12 1.46D-12 8.24D-09 34522.3
1.52D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2681 -2575.6723997212 1.41D-11 4.88D-12 8.24D-09 34535.6
5.40D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2682 -2575.6723997212 -1.09D-11 2.51D-11 8.24D-09 34548.5
2.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2683 -2575.6723997213 -2.91D-11 1.56D-10 8.24D-09 34561.4
1.81D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2684 -2575.6723997212 2.14D-11 1.42D-10 8.24D-09 34574.3
1.65D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2685 -2575.6723997212 4.59D-11 2.81D-11 8.24D-09 34587.2
3.00D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2686 -2575.6723997213 -6.68D-11 1.76D-11 8.24D-09 34600.0
1.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2687 -2575.6723997212 3.91D-11 9.90D-12 8.24D-09 34612.9
1.15D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2688 -2575.6723997212 -2.27D-11 6.37D-11 8.24D-09 34625.7
7.43D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2689 -2575.6723997212 1.18D-11 5.40D-11 8.24D-09 34638.6
6.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2690 -2575.6723997212 1.27D-11 2.84D-12 8.24D-09 34651.4
2.89D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2691 -2575.6723997212 -1.36D-11 1.08D-11 8.24D-09 34664.2
1.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2692 -2575.6723997212 -1.59D-11 5.69D-11 8.24D-09 34677.1
6.57D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2693 -2575.6723997212 3.27D-11 6.24D-11 8.24D-09 34689.9
7.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2694 -2575.6723997212 1.50D-11 3.41D-11 8.24D-09 34702.9
3.83D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2695 -2575.6723997212 -4.46D-11 2.03D-11 8.24D-09 34715.8
2.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2696 -2575.6723997212 9.55D-12 6.47D-12 8.24D-09 34728.5
7.52D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2697 -2575.6723997212 0.00D+00 4.16D-11 8.24D-09 34741.3
4.84D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2698 -2575.6723997212 6.37D-12 4.13D-11 8.24D-09 34754.1
4.81D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2699 -2575.6723997212 1.23D-11 4.09D-12 8.24D-09 34767.0
4.64D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2700 -2575.6723997212 -1.91D-11 1.38D-11 8.24D-09 34779.8
1.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2701 -2575.6723997212 -6.82D-12 8.45D-11 8.24D-09 34792.7
9.82D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2702 -2575.6723997212 1.36D-12 7.62D-11 8.24D-09 34805.5
8.88D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2703 -2575.6723997212 3.96D-11 1.75D-11 8.24D-09 34818.5
1.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2704 -2575.6723997213 -7.05D-11 5.64D-11 8.24D-09 34831.3
6.26D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2705 -2575.6723997212 7.32D-11 7.39D-11 8.24D-09 34844.1
8.53D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2706 -2575.6723997212 -3.91D-11 3.49D-11 8.24D-09 34857.0
4.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2707 -2575.6723997212 1.96D-11 1.34D-11 8.24D-09 34869.8
1.55D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2708 -2575.6723997212 7.73D-12 8.57D-11 8.24D-09 34882.6
9.98D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2709 -2575.6723997212 -3.59D-11 7.49D-11 8.24D-09 34895.5
8.73D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2710 -2575.6723997212 6.37D-12 6.01D-12 8.24D-09 34908.3
6.34D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2711 -2575.6723997212 3.23D-11 2.04D-11 8.24D-09 34921.1
2.27D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2712 -2575.6723997213 -5.18D-11 1.08D-10 8.24D-09 34933.9
1.25D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2713 -2575.6723997212 3.59D-11 1.17D-10 8.24D-09 34946.7
1.36D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2714 -2575.6723997212 -1.82D-12 2.86D-11 8.24D-09 34959.6
3.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2715 -2575.6723997212 8.64D-12 7.92D-12 8.24D-09 34972.4
9.08D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2716 -2575.6723997212 -1.23D-11 4.82D-11 8.24D-09 34985.2
5.60D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2717 -2575.6723997212 -1.09D-11 4.79D-11 8.24D-09 34998.1
5.58D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2718 -2575.6723997212 -1.18D-11 1.05D-11 8.24D-09 35011.0
1.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2719 -2575.6723997212 3.59D-11 2.18D-11 8.24D-09 35023.8
2.23D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2720 -2575.6723997212 -2.46D-11 1.70D-11 8.24D-09 35036.7
1.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2721 -2575.6723997212 4.55D-12 3.29D-11 8.24D-09 35049.6
3.84D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2722 -2575.6723997212 -9.09D-13 2.13D-10 8.24D-09 35062.4
2.48D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2723 -2575.6723997212 1.27D-11 1.85D-10 8.24D-09 35075.2
2.15D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2724 -2575.6723997212 -8.64D-12 3.81D-13 8.24D-09 35088.0
3.88D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2725 -2575.6723997212 -3.18D-12 6.02D-12 8.24D-09 35100.9
7.00D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2726 -2575.6723997212 1.50D-11 3.86D-11 8.24D-09 35113.7
4.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2727 -2575.6723997212 -1.41D-11 2.49D-10 8.24D-09 35126.6
2.90D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2728 -2575.6723997212 5.91D-12 2.15D-10 8.24D-09 35139.5
2.51D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2729 -2575.6723997212 -1.68D-11 6.31D-12 8.24D-09 35152.4
6.44D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2730 -2575.6723997212 3.37D-11 1.56D-11 8.24D-09 35165.2
1.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2731 -2575.6723997213 -4.68D-11 4.65D-11 8.24D-09 35178.0
5.03D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2732 -2575.6723997212 6.64D-11 5.74D-11 8.24D-09 35190.8
6.56D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2733 -2575.6723997212 -4.18D-11 2.82D-11 8.24D-09 35203.5
3.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2734 -2575.6723997212 5.91D-12 1.09D-11 8.24D-09 35216.3
1.27D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2735 -2575.6723997212 4.55D-13 7.00D-11 8.24D-09 35229.2
8.16D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2736 -2575.6723997212 -1.77D-11 6.26D-11 8.24D-09 35242.1
7.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2737 -2575.6723997212 1.73D-11 4.94D-12 8.24D-09 35255.0
5.26D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2738 -2575.6723997212 2.73D-12 1.15D-11 8.24D-09 35268.2
1.21D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2739 -2575.6723997213 -3.46D-11 4.48D-11 8.24D-09 35281.0
5.05D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2740 -2575.6723997212 3.82D-11 5.67D-11 8.24D-09 35293.7
6.57D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2741 -2575.6723997212 -2.64D-11 1.62D-11 8.24D-09 35306.6
1.88D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2742 -2575.6723997212 4.05D-11 4.73D-11 8.24D-09 35319.4
5.51D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2743 -2575.6723997212 -2.59D-11 4.31D-11 8.24D-09 35332.5
5.02D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2744 -2575.6723997212 2.27D-12 5.81D-12 8.24D-09 35345.5
5.93D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2745 -2575.6723997212 1.64D-11 2.67D-11 8.24D-09 35358.3
3.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2746 -2575.6723997213 -4.64D-11 1.51D-10 8.24D-09 35371.1
1.75D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2747 -2575.6723997212 6.09D-11 1.53D-10 8.24D-09 35383.9
1.78D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2748 -2575.6723997212 -1.41D-11 2.78D-11 8.24D-09 35396.9
3.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2749 -2575.6723997212 -8.64D-12 5.80D-12 8.24D-09 35410.3
6.60D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2750 -2575.6723997212 1.14D-11 3.42D-11 8.24D-09 35423.1
3.97D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2751 -2575.6723997212 -3.96D-11 2.18D-10 8.24D-09 35436.0
2.54D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2752 -2575.6723997212 2.27D-11 1.92D-10 8.24D-09 35448.9
2.24D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2753 -2575.6723997212 2.09D-11 2.03D-11 8.24D-09 35461.7
2.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2754 -2575.6723997213 -7.55D-11 5.34D-11 8.24D-09 35474.6
5.68D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2755 -2575.6723997212 9.28D-11 5.98D-11 8.24D-09 35487.6
6.76D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2756 -2575.6723997212 -4.27D-11 2.92D-11 8.24D-09 35500.3
3.40D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2757 -2575.6723997212 7.73D-12 1.66D-11 8.24D-09 35513.2
1.94D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2758 -2575.6723997212 -1.50D-11 1.07D-10 8.24D-09 35526.1
1.25D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2759 -2575.6723997212 7.73D-12 9.33D-11 8.24D-09 35539.2
1.09D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2760 -2575.6723997212 4.09D-12 4.26D-13 8.24D-09 35552.0
4.55D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2761 -2575.6723997212 -5.46D-12 8.10D-13 8.24D-09 35564.9
8.28D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2762 -2575.6723997212 7.28D-12 1.94D-12 8.24D-09 35577.7
1.99D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2763 -2575.6723997212 3.18D-12 5.71D-12 8.24D-09 35590.6
5.56D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2764 -2575.6723997212 -2.82D-11 1.67D-11 8.24D-09 35603.5
1.82D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2765 -2575.6723997212 5.91D-11 8.29D-11 8.24D-09 35616.3
9.55D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2766 -2575.6723997213 -6.78D-11 9.41D-11 8.24D-09 35629.1
1.09D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2767 -2575.6723997212 2.32D-11 2.71D-11 8.24D-09 35642.0
3.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2768 -2575.6723997212 8.19D-12 6.60D-12 8.24D-09 35654.8
7.39D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2769 -2575.6723997213 -2.77D-11 3.62D-11 8.24D-09 35667.8
4.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2770 -2575.6723997212 5.32D-11 2.28D-10 8.24D-09 35680.6
2.65D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2771 -2575.6723997212 -2.55D-11 2.04D-10 8.24D-09 35693.4
2.38D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2772 -2575.6723997213 -3.87D-11 3.03D-11 8.24D-09 35706.3
3.18D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2773 -2575.6723997212 5.96D-11 2.04D-11 8.24D-09 35719.1
2.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2774 -2575.6723997212 -1.41D-11 4.90D-12 8.24D-09 35731.9
5.71D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2775 -2575.6723997212 -1.23D-11 3.17D-11 8.24D-09 35744.7
3.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2776 -2575.6723997212 1.82D-12 2.05D-10 8.24D-09 35757.5
2.38D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2777 -2575.6723997212 -2.27D-12 1.77D-10 8.24D-09 35770.4
2.07D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2778 -2575.6723997212 -1.00D-11 2.75D-13 8.24D-09 35783.2
2.83D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2779 -2575.6723997212 5.46D-12 2.15D-12 8.24D-09 35796.0
2.48D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2780 -2575.6723997212 5.91D-12 1.35D-11 8.24D-09 35808.9
1.57D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2781 -2575.6723997212 1.36D-12 8.65D-11 8.24D-09 35821.7
1.01D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2782 -2575.6723997212 0.00D+00 7.44D-11 8.24D-09 35834.5
8.67D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2783 -2575.6723997212 5.00D-12 4.25D-12 8.24D-09 35847.4
4.35D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2784 -2575.6723997212 -2.41D-11 1.02D-11 8.24D-09 35860.4
1.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2785 -2575.6723997212 4.18D-11 2.81D-11 8.24D-09 35873.2
2.99D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2786 -2575.6723997212 -4.59D-11 3.09D-11 8.24D-09 35886.0
3.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2787 -2575.6723997212 2.55D-11 1.02D-10 8.24D-09 35899.0
1.19D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2788 -2575.6723997212 2.27D-12 8.78D-11 8.24D-09 35911.9
1.02D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2789 -2575.6723997212 -5.46D-12 5.84D-12 8.24D-09 35924.7
6.02D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2790 -2575.6723997212 -2.27D-11 1.95D-11 8.24D-09 35937.6
2.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2791 -2575.6723997212 5.96D-11 9.71D-11 8.24D-09 35950.6
1.12D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2792 -2575.6723997212 -5.59D-11 1.09D-10 8.24D-09 35966.5
1.26D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2793 -2575.6723997213 -5.46D-12 3.01D-11 8.24D-09 35979.5
3.47D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2794 -2575.6723997212 2.73D-11 5.00D-12 8.24D-09 35992.3
5.81D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2795 -2575.6723997212 9.09D-13 3.21D-11 8.24D-09 36005.2
3.74D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2796 -2575.6723997212 -9.09D-13 2.07D-10 8.24D-09 36018.1
2.41D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2797 -2575.6723997212 -4.55D-12 1.79D-10 8.24D-09 36031.0
2.09D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2798 -2575.6723997212 5.91D-12 4.07D-12 8.24D-09 36043.9
4.14D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2799 -2575.6723997213 -3.32D-11 9.86D-12 8.24D-09 36056.8
1.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2800 -2575.6723997212 5.64D-11 2.62D-11 8.24D-09 36069.7
2.76D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2801 -2575.6723997213 -5.68D-11 2.71D-11 8.24D-09 36082.5
3.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2802 -2575.6723997212 1.96D-11 8.64D-11 8.24D-09 36095.4
1.01D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2803 -2575.6723997212 5.91D-12 7.52D-11 8.24D-09 36108.4
8.76D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2804 -2575.6723997212 2.23D-11 4.37D-12 8.24D-09 36121.3
4.45D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2805 -2575.6723997212 -3.18D-11 1.19D-11 8.24D-09 36134.1
1.25D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2806 -2575.6723997212 3.05D-11 4.50D-11 8.24D-09 36146.9
5.05D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2807 -2575.6723997212 -3.73D-11 5.87D-11 8.24D-09 36159.8
6.79D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2808 -2575.6723997212 1.27D-11 2.78D-11 8.24D-09 36172.7
3.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2809 -2575.6723997212 1.05D-11 2.22D-11 8.24D-09 36185.7
2.58D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2810 -2575.6723997212 -1.50D-11 1.42D-10 8.24D-09 36198.7
1.66D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2811 -2575.6723997212 8.64D-12 1.23D-10 8.24D-09 36211.6
1.44D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2812 -2575.6723997212 8.19D-12 7.59D-12 8.24D-09 36224.5
7.72D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2813 -2575.6723997213 -2.91D-11 1.77D-11 8.24D-09 36237.4
1.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2814 -2575.6723997212 8.64D-11 5.31D-11 8.24D-09 36250.3
5.75D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2815 -2575.6723997213 -1.09D-10 6.49D-11 8.24D-09 36263.1
7.43D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2816 -2575.6723997212 3.27D-11 3.16D-11 8.24D-09 36276.0
3.67D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2817 -2575.6723997212 1.73D-11 1.31D-11 8.24D-09 36288.8
1.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2818 -2575.6723997212 -9.09D-12 8.48D-11 8.24D-09 36301.7
9.88D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2819 -2575.6723997212 1.82D-12 7.23D-11 8.24D-09 36314.5
8.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2820 -2575.6723997212 4.09D-12 8.01D-13 8.24D-09 36327.3
9.12D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2821 -2575.6723997212 -6.37D-12 3.00D-12 8.24D-09 36340.2
3.47D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2822 -2575.6723997212 4.55D-12 1.88D-11 8.24D-09 36353.3
2.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2823 -2575.6723997212 1.32D-11 1.21D-10 8.24D-09 36366.2
1.41D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2824 -2575.6723997212 -1.18D-11 1.07D-10 8.24D-09 36379.1
1.24D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2825 -2575.6723997212 -4.55D-12 6.08D-12 8.24D-09 36392.0
6.29D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2826 -2575.6723997212 3.41D-11 1.40D-11 8.24D-09 36404.9
1.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2827 -2575.6723997213 -6.00D-11 3.60D-11 8.24D-09 36417.7
3.76D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2828 -2575.6723997212 5.78D-11 3.49D-11 8.24D-09 36430.5
3.87D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2829 -2575.6723997212 -1.50D-11 8.67D-11 8.24D-09 36443.4
1.01D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2830 -2575.6723997212 -2.00D-11 7.22D-11 8.24D-09 36456.8
8.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2831 -2575.6723997212 -3.64D-12 1.90D-12 8.24D-09 36469.7
1.97D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2832 -2575.6723997212 3.18D-12 4.99D-12 8.24D-09 36482.5
5.27D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2833 -2575.6723997212 1.00D-11 1.90D-11 8.24D-09 36495.3
2.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2834 -2575.6723997213 -4.00D-11 1.06D-10 8.24D-09 36508.2
1.23D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2835 -2575.6723997212 4.68D-11 1.08D-10 8.24D-09 36521.1
1.26D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2836 -2575.6723997212 -7.73D-12 2.02D-11 8.24D-09 36534.0
2.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2837 -2575.6723997212 -4.09D-12 1.03D-12 8.24D-09 36546.8
1.18D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2838 -2575.6723997212 1.18D-11 6.06D-12 8.24D-09 36559.7
7.03D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2839 -2575.6723997212 -1.00D-11 3.85D-11 8.24D-09 36572.6
4.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2840 -2575.6723997212 1.18D-11 2.49D-10 8.24D-09 36585.4
2.90D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2841 -2575.6723997212 -2.05D-11 2.16D-10 8.24D-09 36598.2
2.51D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2842 -2575.6723997212 -1.23D-11 8.28D-12 8.24D-09 36611.2
8.47D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2843 -2575.6723997212 4.68D-11 2.04D-11 8.24D-09 36624.1
2.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2844 -2575.6723997213 -9.00D-11 6.15D-11 8.24D-09 36637.0
6.66D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2845 -2575.6723997212 9.87D-11 7.64D-11 8.24D-09 36649.9
8.75D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2846 -2575.6723997212 -3.50D-11 3.51D-11 8.24D-09 36662.8
4.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2847 -2575.6723997212 -1.36D-11 4.85D-12 8.24D-09 36675.6
5.36D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2848 -2575.6723997212 9.09D-13 2.52D-11 8.24D-09 36688.6
2.93D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2849 -2575.6723997212 1.41D-11 1.62D-10 8.24D-09 36701.5
1.89D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2850 -2575.6723997212 -6.37D-12 1.41D-10 8.24D-09 36714.3
1.64D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2851 -2575.6723997212 1.41D-11 5.61D-12 8.24D-09 36727.2
5.76D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2852 -2575.6723997212 -2.14D-11 1.54D-11 8.24D-09 36741.1
1.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2853 -2575.6723997212 6.41D-11 6.12D-11 8.24D-09 36753.9
6.92D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2854 -2575.6723997212 -6.37D-11 7.96D-11 8.24D-09 36766.8
9.23D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2855 -2575.6723997212 0.00D+00 3.53D-11 8.24D-09 36779.7
4.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2856 -2575.6723997212 6.82D-12 2.09D-11 8.24D-09 36792.6
2.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2857 -2575.6723997213 -1.82D-11 1.33D-10 8.24D-09 36805.6
1.55D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2858 -2575.6723997212 2.73D-11 1.16D-10 8.24D-09 36818.7
1.36D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2859 -2575.6723997212 1.09D-11 1.17D-11 8.24D-09 36831.6
1.21D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2860 -2575.6723997213 -4.00D-11 3.20D-11 8.24D-09 36844.4
3.40D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2861 -2575.6723997212 5.96D-11 3.57D-11 8.24D-09 36857.3
4.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2862 -2575.6723997212 -1.91D-11 8.19D-11 8.24D-09 36870.1
9.52D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2863 -2575.6723997212 -1.55D-11 6.53D-11 8.24D-09 36883.1
7.58D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2864 -2575.6723997212 5.91D-12 5.38D-12 8.24D-09 36895.9
6.13D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2865 -2575.6723997212 -2.32D-11 3.02D-11 8.24D-09 36912.0
3.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2866 -2575.6723997212 2.96D-11 1.92D-10 8.24D-09 36924.8
2.23D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2867 -2575.6723997212 -2.73D-12 1.69D-10 8.24D-09 36937.6
1.97D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2868 -2575.6723997213 -3.14D-11 1.92D-11 8.24D-09 36950.5
2.00D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2869 -2575.6723997212 5.73D-11 5.06D-11 8.24D-09 36963.4
5.38D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2870 -2575.6723997212 -5.00D-11 5.76D-11 8.24D-09 36976.3
6.51D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2871 -2575.6723997212 1.68D-11 2.96D-11 8.24D-09 36989.2
3.44D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2872 -2575.6723997212 -8.64D-12 2.40D-11 8.24D-09 37002.0
2.80D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2873 -2575.6723997212 -8.19D-12 1.55D-10 8.24D-09 37015.4
1.80D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2874 -2575.6723997212 2.09D-11 1.34D-10 8.24D-09 37028.4
1.56D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2875 -2575.6723997212 1.82D-12 6.93D-12 8.24D-09 37041.3
7.09D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2876 -2575.6723997212 -2.14D-11 1.80D-11 8.24D-09 37054.1
1.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2877 -2575.6723997212 6.32D-11 6.40D-11 8.24D-09 37067.1
7.12D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2878 -2575.6723997213 -8.09D-11 8.34D-11 8.24D-09 37080.0
9.64D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2879 -2575.6723997212 2.46D-11 3.90D-11 8.24D-09 37092.8
4.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2880 -2575.6723997212 1.91D-11 2.43D-12 8.24D-09 37105.7
2.80D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2881 -2575.6723997212 -4.55D-13 1.12D-12 8.24D-09 37118.6
1.21D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2882 -2575.6723997212 -1.59D-11 5.06D-12 8.24D-09 37131.5
5.79D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2883 -2575.6723997212 -9.09D-12 3.04D-11 8.24D-09 37144.6
3.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2884 -2575.6723997212 2.68D-11 1.94D-10 8.24D-09 37157.5
2.26D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2885 -2575.6723997212 -3.23D-11 1.71D-10 8.24D-09 37170.3
1.99D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2886 -2575.6723997213 -1.18D-11 1.57D-11 8.24D-09 37183.2
1.62D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2887 -2575.6723997212 7.09D-11 4.16D-11 8.24D-09 37196.0
4.42D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2888 -2575.6723997213 -8.23D-11 4.77D-11 8.24D-09 37208.8
5.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2889 -2575.6723997212 2.50D-11 1.03D-10 8.24D-09 37221.7
1.20D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2890 -2575.6723997212 2.36D-11 8.39D-11 8.24D-09 37234.6
9.74D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2891 -2575.6723997212 -1.27D-11 5.57D-12 8.24D-09 37247.4
6.31D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2892 -2575.6723997213 -1.82D-11 1.84D-11 8.24D-09 37260.3
2.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2893 -2575.6723997212 5.55D-11 1.10D-10 8.24D-09 37273.2
1.28D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2894 -2575.6723997212 -3.41D-11 1.05D-10 8.24D-09 37286.1
1.22D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2895 -2575.6723997213 -3.41D-11 2.99D-11 8.24D-09 37299.0
3.25D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2896 -2575.6723997212 5.41D-11 1.77D-11 8.24D-09 37312.0
1.87D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2897 -2575.6723997212 -2.09D-11 7.25D-12 8.24D-09 37324.8
8.34D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2898 -2575.6723997212 -4.55D-13 4.46D-11 8.24D-09 37337.7
5.18D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2899 -2575.6723997212 1.82D-12 4.02D-11 8.24D-09 37350.5
4.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2900 -2575.6723997212 8.19D-12 1.07D-11 8.24D-09 37363.4
1.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2901 -2575.6723997212 -2.18D-11 4.82D-11 8.24D-09 37376.4
5.53D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2902 -2575.6723997212 1.91D-11 5.27D-11 8.24D-09 37389.2
6.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2903 -2575.6723997212 1.77D-11 4.41D-11 8.24D-09 37403.0
5.02D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2904 -2575.6723997212 -3.09D-11 2.50D-11 8.24D-09 37415.9
2.80D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2905 -2575.6723997212 -2.27D-12 4.40D-11 8.24D-09 37428.7
5.13D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2906 -2575.6723997212 5.00D-12 3.24D-11 8.24D-09 37441.5
3.77D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2907 -2575.6723997212 0.00D+00 4.31D-11 8.24D-09 37454.3
5.02D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2908 -2575.6723997212 7.73D-12 3.99D-11 8.24D-09 37471.2
4.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2909 -2575.6723997212 -8.64D-12 1.78D-12 8.24D-09 37484.1
2.04D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2910 -2575.6723997212 -4.55D-12 7.11D-12 8.24D-09 37497.6
8.23D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2911 -2575.6723997212 -4.55D-12 4.47D-11 8.24D-09 37510.5
5.21D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2912 -2575.6723997212 1.82D-12 4.02D-11 8.24D-09 37523.4
4.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2913 -2575.6723997212 1.82D-11 6.02D-12 8.24D-09 37536.3
6.33D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2914 -2575.6723997212 -2.09D-11 1.54D-11 8.24D-09 37549.1
1.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2915 -2575.6723997212 5.87D-11 6.22D-11 8.24D-09 37563.0
7.03D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2916 -2575.6723997213 -7.73D-11 7.85D-11 8.24D-09 37575.8
9.10D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2917 -2575.6723997212 2.14D-11 2.98D-11 8.24D-09 37588.7
3.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2918 -2575.6723997212 1.77D-11 5.03D-12 8.24D-09 37601.5
5.83D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2919 -2575.6723997212 -8.19D-12 3.19D-11 8.24D-09 37614.4
3.72D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2920 -2575.6723997212 -1.09D-11 2.06D-10 8.24D-09 37627.3
2.40D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2921 -2575.6723997212 -2.27D-12 1.79D-10 8.24D-09 37640.2
2.09D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2922 -2575.6723997212 2.36D-11 7.33D-12 8.24D-09 37653.0
7.52D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2923 -2575.6723997213 -2.96D-11 1.74D-11 8.24D-09 37665.9
1.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2924 -2575.6723997212 7.32D-11 4.63D-11 8.24D-09 37678.8
4.88D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2925 -2575.6723997213 -7.64D-11 4.87D-11 8.24D-09 37691.7
5.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2926 -2575.6723997213 5.00D-12 1.16D-10 8.24D-09 37704.7
1.35D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2927 -2575.6723997212 3.87D-11 9.37D-11 8.24D-09 37717.6
1.09D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2928 -2575.6723997212 -2.46D-11 2.96D-12 8.24D-09 37730.5
3.40D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2929 -2575.6723997212 5.91D-12 9.08D-12 8.24D-09 37746.5
1.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2930 -2575.6723997213 -3.18D-11 5.58D-11 8.24D-09 37759.3
6.49D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2931 -2575.6723997212 2.86D-11 5.08D-11 8.24D-09 37772.2
5.91D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2932 -2575.6723997212 -2.73D-12 1.08D-11 8.24D-09 37785.0
1.15D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2933 -2575.6723997213 -3.59D-11 3.19D-11 8.24D-09 37797.9
3.51D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2934 -2575.6723997212 4.82D-11 4.17D-11 8.24D-09 37810.7
4.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2935 -2575.6723997212 2.18D-11 6.89D-11 8.24D-09 37823.6
7.98D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2936 -2575.6723997213 -5.18D-11 4.88D-11 8.24D-09 37836.5
5.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2937 -2575.6723997212 2.00D-11 1.49D-12 8.24D-09 37849.4
1.73D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2938 -2575.6723997212 5.00D-12 3.50D-12 8.24D-09 37862.3
4.04D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2939 -2575.6723997212 -5.00D-12 2.19D-11 8.24D-09 37875.1
2.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2940 -2575.6723997212 -6.37D-12 1.41D-10 8.24D-09 37887.9
1.64D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2941 -2575.6723997212 8.19D-12 1.22D-10 8.24D-09 37900.9
1.42D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2942 -2575.6723997212 1.68D-11 6.92D-12 8.24D-09 37913.7
7.05D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2943 -2575.6723997213 -4.05D-11 1.65D-11 8.24D-09 37927.3
1.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2944 -2575.6723997212 7.05D-11 3.99D-11 8.24D-09 37940.2
4.09D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2945 -2575.6723997213 -8.23D-11 3.13D-11 8.24D-09 37953.2
3.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2946 -2575.6723997212 2.41D-11 5.56D-11 8.24D-09 37966.0
6.48D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2947 -2575.6723997213 -9.55D-12 4.85D-11 8.24D-09 37979.0
5.65D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2948 -2575.6723997212 1.59D-11 8.54D-13 8.24D-09 37991.8
9.61D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2949 -2575.6723997212 1.18D-11 1.56D-12 8.24D-09 38004.6
1.70D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2950 -2575.6723997212 -6.82D-12 7.34D-12 8.24D-09 38017.5
8.41D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2951 -2575.6723997213 -1.77D-11 4.45D-11 8.24D-09 38030.4
5.17D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2952 -2575.6723997212 3.05D-11 4.26D-11 8.24D-09 38043.3
4.96D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2953 -2575.6723997212 -5.91D-12 9.40D-12 8.24D-09 38056.3
9.92D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2954 -2575.6723997213 -4.55D-11 2.02D-11 8.24D-09 38069.2
2.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2955 -2575.6723997212 9.14D-11 4.87D-11 8.24D-09 38082.0
4.98D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2956 -2575.6723997213 -9.00D-11 3.66D-11 8.24D-09 38094.8
3.84D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2957 -2575.6723997212 3.14D-11 6.50D-11 8.24D-09 38108.1
7.57D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2958 -2575.6723997212 -6.82D-12 5.53D-11 8.24D-09 38121.0
6.44D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2959 -2575.6723997212 7.73D-12 1.74D-12 8.24D-09 38133.9
1.81D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2960 -2575.6723997212 1.23D-11 1.30D-11 8.24D-09 38146.8
1.47D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2961 -2575.6723997213 -3.59D-11 7.75D-11 8.24D-09 38159.7
9.00D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2962 -2575.6723997212 1.55D-11 7.15D-11 8.24D-09 38172.6
8.33D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2963 -2575.6723997212 1.82D-11 1.45D-11 8.24D-09 38185.4
1.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2964 -2575.6723997213 -3.96D-11 3.54D-11 8.24D-09 38198.3
3.76D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2965 -2575.6723997212 4.37D-11 3.94D-11 8.24D-09 38211.2
4.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2966 -2575.6723997212 4.55D-12 8.82D-11 8.24D-09 38224.1
1.02D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2967 -2575.6723997212 -1.86D-11 7.11D-11 8.24D-09 38237.0
8.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2968 -2575.6723997212 1.36D-12 1.13D-12 8.24D-09 38249.8
1.21D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2969 -2575.6723997212 -5.91D-12 2.51D-12 8.24D-09 38262.7
2.56D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2970 -2575.6723997213 -1.41D-11 6.11D-12 8.24D-09 38275.6
6.27D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2971 -2575.6723997212 3.73D-11 1.69D-11 8.24D-09 38288.5
1.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2972 -2575.6723997213 -4.64D-11 6.83D-11 8.24D-09 38301.3
7.72D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2973 -2575.6723997212 4.87D-11 8.76D-11 8.24D-09 38314.1
1.02D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2974 -2575.6723997212 -1.86D-11 3.66D-11 8.24D-09 38327.0
4.25D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2975 -2575.6723997212 9.09D-13 1.27D-11 8.24D-09 38339.9
1.48D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2976 -2575.6723997212 2.27D-12 8.12D-11 8.24D-09 38352.7
9.45D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2977 -2575.6723997212 -5.46D-12 7.39D-11 8.24D-09 38365.6
8.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2978 -2575.6723997213 -1.46D-11 8.23D-12 8.24D-09 38378.5
8.70D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2979 -2575.6723997212 2.86D-11 1.74D-11 8.24D-09 38391.3
1.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2980 -2575.6723997213 -5.05D-11 4.48D-11 8.24D-09 38404.2
4.68D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2981 -2575.6723997212 7.78D-11 4.35D-11 8.24D-09 38417.2
4.82D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2982 -2575.6723997212 -3.41D-11 1.07D-10 8.24D-09 38430.0
1.25D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2983 -2575.6723997212 7.73D-12 8.82D-11 8.24D-09 38443.0
1.03D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2984 -2575.6723997212 -7.73D-12 3.22D-12 8.24D-09 38455.8
3.68D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2985 -2575.6723997212 -9.55D-12 1.33D-11 8.24D-09 38468.7
1.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2986 -2575.6723997212 4.09D-12 8.35D-11 8.24D-09 38481.5
9.72D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2987 -2575.6723997213 -2.50D-11 7.72D-11 8.24D-09 38494.4
9.00D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2988 -2575.6723997212 1.41D-11 1.17D-11 8.24D-09 38507.2
1.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2989 -2575.6723997212 4.14D-11 2.63D-11 8.24D-09 38520.1
2.69D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2990 -2575.6723997213 -5.46D-11 2.04D-11 8.24D-09 38533.0
2.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2991 -2575.6723997212 1.82D-11 3.48D-11 8.24D-09 38545.8
4.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2992 -2575.6723997212 9.09D-13 2.25D-10 8.24D-09 38559.5
2.62D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2993 -2575.6723997212 4.09D-12 1.95D-10 8.24D-09 38572.4
2.27D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2994 -2575.6723997212 -3.64D-12 3.75D-12 8.24D-09 38585.3
3.82D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2995 -2575.6723997213 -2.36D-11 8.92D-12 8.24D-09 38598.2
9.09D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2996 -2575.6723997212 4.23D-11 2.13D-11 8.24D-09 38611.1
2.17D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2997 -2575.6723997212 -2.55D-11 1.54D-11 8.24D-09 38624.0
1.58D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2998 -2575.6723997212 0.00D+00 1.29D-11 8.24D-09 38636.8
1.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 2999 -2575.6723997212 6.37D-12 8.30D-11 8.24D-09 38649.7
9.67D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3000 -2575.6723997212 7.73D-12 7.02D-11 8.24D-09 38662.5
8.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3001 -2575.6723997212 -4.09D-12 1.93D-12 8.24D-09 38675.3
2.11D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3002 -2575.6723997212 -2.73D-12 2.28D-11 8.24D-09 38688.2
2.65D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3003 -2575.6723997212 4.55D-12 1.46D-10 8.24D-09 38701.0
1.70D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3004 -2575.6723997212 -8.64D-12 1.29D-10 8.24D-09 38713.9
1.50D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3005 -2575.6723997213 -2.23D-11 1.10D-11 8.24D-09 38726.9
1.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3006 -2575.6723997212 4.73D-11 2.79D-11 8.24D-09 38739.8
2.96D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3007 -2575.6723997213 -3.46D-11 3.19D-11 8.24D-09 38753.4
3.60D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3008 -2575.6723997212 1.09D-11 7.04D-11 8.24D-09 38766.3
8.18D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3009 -2575.6723997212 1.91D-11 5.73D-11 8.24D-09 38779.2
6.66D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3010 -2575.6723997212 -2.18D-11 7.73D-13 8.24D-09 38792.1
8.10D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3011 -2575.6723997212 -3.18D-12 9.22D-12 8.24D-09 38805.0
1.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3012 -2575.6723997213 -3.18D-12 5.79D-11 8.24D-09 38817.9
6.74D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3013 -2575.6723997212 7.73D-12 5.30D-11 8.24D-09 38830.9
6.17D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3014 -2575.6723997212 -3.18D-12 8.47D-12 8.24D-09 38843.7
9.00D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3015 -2575.6723997212 3.41D-11 2.06D-11 8.24D-09 38856.5
2.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3016 -2575.6723997213 -7.64D-11 8.34D-11 8.24D-09 38869.4
9.44D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3017 -2575.6723997212 8.41D-11 1.06D-10 8.24D-09 38882.4
1.23D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3018 -2575.6723997212 -2.46D-11 4.52D-11 8.24D-09 38895.3
5.25D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3019 -2575.6723997212 9.09D-12 3.62D-12 8.24D-09 38908.2
4.13D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3020 -2575.6723997212 -9.55D-12 2.75D-12 8.24D-09 38921.1
2.94D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3021 -2575.6723997212 -1.36D-11 1.17D-11 8.24D-09 38934.0
1.33D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3022 -2575.6723997212 1.46D-11 6.84D-11 8.24D-09 38946.9
7.93D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3023 -2575.6723997212 -5.46D-12 6.59D-11 8.24D-09 38959.7
7.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3024 -2575.6723997213 -3.00D-11 2.24D-11 8.24D-09 38972.6
2.45D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3025 -2575.6723997212 7.55D-11 7.35D-11 8.24D-09 38985.5
8.29D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3026 -2575.6723997213 -7.78D-11 9.46D-11 8.24D-09 38998.4
1.10D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3027 -2575.6723997213 9.09D-12 3.99D-11 8.24D-09 39011.3
4.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3028 -2575.6723997212 1.82D-11 3.33D-12 8.24D-09 39024.1
3.88D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3029 -2575.6723997213 -1.18D-11 3.52D-11 8.24D-09 39037.1
4.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3030 -2575.6723997212 9.55D-12 2.27D-10 8.24D-09 39050.1
2.65D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3031 -2575.6723997213 -1.27D-11 1.97D-10 8.24D-09 39063.0
2.29D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3032 -2575.6723997212 7.28D-12 3.84D-13 8.24D-09 39077.0
3.90D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3033 -2575.6723997212 7.73D-12 1.04D-12 8.24D-09 39089.9
1.12D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3034 -2575.6723997212 -5.46D-12 4.38D-12 8.24D-09 39102.7
4.98D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3035 -2575.6723997213 -7.73D-12 2.56D-11 8.24D-09 39115.6
2.97D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3036 -2575.6723997212 2.14D-11 1.63D-10 8.24D-09 39128.5
1.90D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3037 -2575.6723997212 -1.23D-11 1.44D-10 8.24D-09 39141.4
1.68D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3038 -2575.6723997213 -1.82D-11 1.60D-11 8.24D-09 39154.3
1.65D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3039 -2575.6723997212 5.78D-11 3.87D-11 8.24D-09 39167.1
4.05D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3040 -2575.6723997213 -5.64D-11 3.93D-11 8.24D-09 39180.0
4.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3041 -2575.6723997213 -7.73D-12 9.46D-11 8.24D-09 39193.1
1.10D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3042 -2575.6723997212 4.50D-11 7.62D-11 8.24D-09 39206.0
8.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3043 -2575.6723997212 -1.73D-11 4.15D-12 8.24D-09 39218.8
4.73D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3044 -2575.6723997212 3.18D-12 1.31D-11 8.24D-09 39231.7
1.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3045 -2575.6723997213 -2.64D-11 8.14D-11 8.24D-09 39244.7
9.47D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3046 -2575.6723997212 2.00D-11 7.61D-11 8.24D-09 39257.6
8.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3047 -2575.6723997212 9.09D-12 1.34D-11 8.24D-09 39270.4
1.40D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3048 -2575.6723997213 -3.87D-11 2.93D-11 8.24D-09 39283.2
2.98D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3049 -2575.6723997212 5.41D-11 2.06D-11 8.24D-09 39296.1
2.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3050 -2575.6723997213 -3.68D-11 9.43D-12 8.24D-09 39309.0
1.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3051 -2575.6723997212 1.32D-11 6.09D-11 8.24D-09 39321.9
7.09D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3052 -2575.6723997213 -1.41D-11 5.23D-11 8.24D-09 39334.8
6.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3053 -2575.6723997213 4.09D-12 3.64D-12 8.24D-09 39347.8
4.18D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3054 -2575.6723997212 1.59D-11 2.27D-11 8.24D-09 39360.7
2.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3055 -2575.6723997212 3.18D-12 1.45D-10 8.24D-09 39374.8
1.69D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3056 -2575.6723997213 -1.73D-11 1.26D-10 8.24D-09 39387.7
1.47D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3057 -2575.6723997213 -2.09D-11 9.78D-12 8.24D-09 39400.6
1.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3058 -2575.6723997212 5.59D-11 2.60D-11 8.24D-09 39413.6
2.75D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3059 -2575.6723997213 -6.41D-11 2.82D-11 8.24D-09 39426.4
3.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3060 -2575.6723997212 4.00D-11 9.35D-11 8.24D-09 39439.2
1.09D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3061 -2575.6723997212 -5.00D-12 8.06D-11 8.24D-09 39452.2
9.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3062 -2575.6723997213 -5.46D-12 3.23D-12 8.24D-09 39465.3
3.30D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3063 -2575.6723997213 -1.59D-11 1.02D-11 8.24D-09 39478.1
1.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3064 -2575.6723997212 3.96D-11 4.79D-11 8.24D-09 39490.9
5.49D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3065 -2575.6723997212 -5.91D-12 5.72D-11 8.24D-09 39503.9
6.65D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3066 -2575.6723997213 -2.00D-11 2.04D-11 8.24D-09 39516.9
2.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3067 -2575.6723997212 5.00D-12 1.22D-11 8.24D-09 39529.8
1.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3068 -2575.6723997213 -2.59D-11 7.70D-11 8.24D-09 39542.6
8.96D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3069 -2575.6723997212 2.64D-11 6.92D-11 8.24D-09 39555.5
8.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3070 -2575.6723997212 1.05D-11 8.30D-12 8.24D-09 39568.4
8.53D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3071 -2575.6723997213 -4.18D-11 2.01D-11 8.24D-09 39581.3
2.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3072 -2575.6723997212 9.37D-11 5.68D-11 8.24D-09 39594.2
6.08D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3073 -2575.6723997213 -9.28D-11 6.62D-11 8.24D-09 39607.2
7.52D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3074 -2575.6723997213 9.09D-12 2.78D-11 8.24D-09 39620.1
3.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3075 -2575.6723997213 1.00D-11 1.92D-11 8.24D-09 39633.0
2.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3076 -2575.6723997213 -2.73D-12 1.24D-10 8.24D-09 39645.9
1.44D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3077 -2575.6723997212 1.32D-11 1.07D-10 8.24D-09 39658.8
1.24D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3078 -2575.6723997212 2.27D-12 1.92D-12 8.24D-09 39671.7
2.01D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3079 -2575.6723997212 5.46D-12 1.07D-11 8.24D-09 39684.6
1.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3080 -2575.6723997213 -2.50D-11 6.47D-11 8.24D-09 39697.5
7.52D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3081 -2575.6723997213 1.46D-11 6.09D-11 8.24D-09 39710.4
7.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3082 -2575.6723997212 1.82D-11 1.56D-11 8.24D-09 39723.3
1.67D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3083 -2575.6723997213 -4.64D-11 4.19D-11 8.24D-09 39736.2
4.57D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3084 -2575.6723997212 6.32D-11 5.23D-11 8.24D-09 39749.1
5.99D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3085 -2575.6723997213 -4.27D-11 2.36D-11 8.24D-09 39761.9
2.75D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3086 -2575.6723997213 9.09D-12 1.98D-12 8.24D-09 39774.8
2.27D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3087 -2575.6723997213 9.09D-13 1.19D-11 8.24D-09 39787.7
1.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3088 -2575.6723997212 3.64D-12 7.62D-11 8.24D-09 39800.6
8.88D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3089 -2575.6723997213 -9.55D-12 6.88D-11 8.24D-09 39813.5
8.02D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3090 -2575.6723997213 -5.00D-12 6.37D-12 8.24D-09 39826.4
6.71D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3091 -2575.6723997213 6.37D-12 1.36D-11 8.24D-09 39839.3
1.38D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3092 -2575.6723997213 -2.55D-11 3.29D-11 8.24D-09 39852.1
3.37D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3093 -2575.6723997212 6.59D-11 2.54D-11 8.24D-09 39865.0
2.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3094 -2575.6723997212 -3.46D-11 4.84D-11 8.24D-09 39877.9
5.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3095 -2575.6723997213 -1.46D-11 4.66D-11 8.24D-09 39890.8
5.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3096 -2575.6723997212 2.09D-11 1.43D-12 8.24D-09 39903.7
1.46D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3097 -2575.6723997212 -3.64D-12 3.55D-11 8.24D-09 39916.6
4.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3098 -2575.6723997213 -2.18D-11 2.28D-10 8.24D-09 39929.4
2.66D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3099 -2575.6723997212 3.05D-11 1.99D-10 8.24D-09 39942.3
2.31D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3100 -2575.6723997212 4.55D-12 1.21D-11 8.24D-09 39955.2
1.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3101 -2575.6723997213 -5.55D-11 2.93D-11 8.24D-09 39968.1
3.01D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3102 -2575.6723997212 5.59D-11 2.36D-11 8.24D-09 39981.0
2.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3103 -2575.6723997213 -1.82D-11 5.43D-11 8.24D-09 39993.9
6.33D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3104 -2575.6723997213 -2.73D-12 4.72D-11 8.24D-09 40006.8
5.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3105 -2575.6723997213 2.27D-12 3.64D-12 8.24D-09 40019.7
3.87D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3106 -2575.6723997212 5.00D-12 1.74D-11 8.24D-09 40032.7
1.99D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3107 -2575.6723997213 -1.55D-11 1.04D-10 8.24D-09 40045.5
1.20D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3108 -2575.6723997212 1.41D-11 9.90D-11 8.24D-09 40058.4
1.15D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3109 -2575.6723997212 1.77D-11 3.04D-11 8.24D-09 40071.4
3.32D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3110 -2575.6723997213 -3.50D-11 1.92D-11 8.24D-09 40084.3
2.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3111 -2575.6723997213 4.09D-12 4.90D-12 8.24D-09 40097.2
5.62D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3112 -2575.6723997213 1.00D-11 2.99D-11 8.24D-09 40110.1
3.48D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3113 -2575.6723997212 1.00D-11 1.92D-10 8.24D-09 40123.0
2.23D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3114 -2575.6723997212 -2.27D-12 1.68D-10 8.24D-09 40135.9
1.96D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3115 -2575.6723997213 -1.36D-11 1.30D-11 8.24D-09 40148.8
1.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3116 -2575.6723997212 4.77D-11 3.09D-11 8.24D-09 40161.7
3.17D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3117 -2575.6723997213 -5.91D-11 2.53D-11 8.24D-09 40174.7
2.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3118 -2575.6723997213 1.00D-11 5.20D-11 8.24D-09 40187.6
6.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3119 -2575.6723997212 1.50D-11 4.32D-11 8.24D-09 40200.7
5.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3120 -2575.6723997213 -1.14D-11 9.83D-12 8.24D-09 40213.7
1.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3121 -2575.6723997213 3.64D-12 6.12D-11 8.24D-09 40226.6
7.12D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3122 -2575.6723997212 1.36D-12 5.59D-11 8.24D-09 40239.5
6.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3123 -2575.6723997213 -1.00D-11 9.58D-12 8.24D-09 40252.4
1.00D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3124 -2575.6723997212 2.96D-11 2.19D-11 8.24D-09 40265.2
2.26D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3125 -2575.6723997212 -2.00D-11 1.89D-11 8.24D-09 40278.1
2.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3126 -2575.6723997212 1.14D-11 4.87D-11 8.24D-09 40291.0
5.68D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3127 -2575.6723997212 -8.64D-12 4.03D-11 8.24D-09 40304.0
4.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3128 -2575.6723997212 3.64D-12 1.44D-11 8.24D-09 40317.0
1.67D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3129 -2575.6723997213 -1.05D-11 9.27D-11 8.24D-09 40329.9
1.08D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3130 -2575.6723997213 9.09D-13 8.02D-11 8.24D-09 40342.7
9.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3131 -2575.6723997213 2.27D-12 2.96D-12 8.24D-09 40356.1
3.01D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3132 -2575.6723997213 -1.05D-11 7.06D-12 8.24D-09 40369.0
7.20D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3133 -2575.6723997212 3.37D-11 1.71D-11 8.24D-09 40382.0
1.75D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3134 -2575.6723997213 -5.91D-11 4.51D-11 8.24D-09 40394.9
4.75D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3135 -2575.6723997212 7.69D-11 4.68D-11 8.24D-09 40407.8
5.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3136 -2575.6723997212 -1.55D-11 1.11D-10 8.24D-09 40420.7
1.29D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3137 -2575.6723997213 -4.59D-11 9.16D-11 8.24D-09 40433.6
1.07D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3138 -2575.6723997213 1.86D-11 2.05D-12 8.24D-09 40449.4
2.29D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3139 -2575.6723997212 5.00D-12 5.55D-12 8.24D-09 40462.4
6.19D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3140 -2575.6723997213 -2.00D-11 2.99D-11 8.24D-09 40475.3
3.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3141 -2575.6723997212 2.73D-11 1.88D-10 8.24D-09 40488.2
2.18D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3142 -2575.6723997213 -1.23D-11 1.69D-10 8.24D-09 40501.1
1.97D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3143 -2575.6723997213 -1.32D-11 2.68D-11 8.24D-09 40513.9
2.82D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3144 -2575.6723997212 4.23D-11 1.88D-11 8.24D-09 40527.0
1.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3145 -2575.6723997213 -3.09D-11 1.13D-11 8.24D-09 40539.8
1.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3146 -2575.6723997213 -4.55D-12 7.14D-11 8.24D-09 40552.7
8.31D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3147 -2575.6723997213 -4.55D-13 6.38D-11 8.24D-09 40565.6
7.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3148 -2575.6723997213 -1.36D-11 8.13D-12 8.24D-09 40578.5
8.58D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3149 -2575.6723997212 4.77D-11 2.17D-11 8.24D-09 40591.4
2.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3150 -2575.6723997213 -6.28D-11 9.62D-11 8.24D-09 40604.3
1.10D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3151 -2575.6723997212 7.78D-11 1.16D-10 8.24D-09 40617.3
1.35D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3152 -2575.6723997212 -3.91D-11 4.11D-11 8.24D-09 40630.1
4.76D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3153 -2575.6723997213 -8.19D-12 2.25D-12 8.24D-09 40642.9
2.59D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3154 -2575.6723997213 4.09D-12 8.20D-12 8.24D-09 40655.9
9.46D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3155 -2575.6723997212 5.91D-12 5.11D-11 8.24D-09 40668.8
5.94D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3156 -2575.6723997212 -4.55D-13 4.57D-11 8.24D-09 40681.8
5.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3157 -2575.6723997213 -2.32D-11 1.08D-11 8.24D-09 40694.7
1.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3158 -2575.6723997212 4.00D-11 5.07D-11 8.24D-09 40707.7
5.83D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3159 -2575.6723997213 -2.68D-11 5.88D-11 8.24D-09 40720.6
6.83D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3160 -2575.6723997212 8.19D-12 1.65D-11 8.24D-09 40733.5
1.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3161 -2575.6723997212 9.55D-12 8.03D-12 8.24D-09 40747.0
9.34D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3162 -2575.6723997212 -7.73D-12 5.16D-11 8.24D-09 40759.9
6.02D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3163 -2575.6723997212 3.18D-12 4.78D-11 8.24D-09 40772.8
5.57D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3164 -2575.6723997213 -1.05D-11 2.94D-12 8.24D-09 40785.8
3.11D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3165 -2575.6723997213 -2.41D-11 3.46D-11 8.24D-09 40798.7
4.02D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3166 -2575.6723997212 5.78D-11 2.20D-10 8.24D-09 40811.5
2.57D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3167 -2575.6723997213 -3.27D-11 1.93D-10 8.24D-09 40824.4
2.25D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3168 -2575.6723997213 -2.00D-11 2.01D-11 8.24D-09 40837.2
2.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3169 -2575.6723997212 8.50D-11 5.32D-11 8.24D-09 40850.2
5.63D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3170 -2575.6723997213 -1.12D-10 5.83D-11 8.24D-09 40863.0
6.57D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3171 -2575.6723997212 5.50D-11 2.85D-11 8.24D-09 40876.3
3.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3172 -2575.6723997213 -9.09D-12 1.86D-11 8.24D-09 40889.2
2.17D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3173 -2575.6723997212 9.55D-12 1.20D-10 8.24D-09 40902.3
1.40D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3174 -2575.6723997213 -1.27D-11 1.05D-10 8.24D-09 40915.2
1.22D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3175 -2575.6723997213 4.55D-12 1.05D-12 8.24D-09 40928.1
1.08D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3176 -2575.6723997213 -5.46D-12 5.71D-12 8.24D-09 40941.0
6.51D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3177 -2575.6723997212 1.59D-11 3.38D-11 8.24D-09 40953.9
3.92D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3178 -2575.6723997213 -3.68D-11 2.15D-10 8.24D-09 40966.8
2.51D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3179 -2575.6723997212 3.09D-11 1.90D-10 8.24D-09 40979.8
2.21D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3180 -2575.6723997212 4.09D-12 1.93D-11 8.24D-09 40992.6
2.00D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3181 -2575.6723997213 -5.50D-11 4.84D-11 8.24D-09 41005.5
5.07D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3182 -2575.6723997212 9.00D-11 4.85D-11 8.24D-09 41018.4
5.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3183 -2575.6723997212 -2.18D-11 1.20D-10 8.24D-09 41031.3
1.39D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3184 -2575.6723997213 -4.14D-11 9.82D-11 8.24D-09 41044.1
1.14D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3185 -2575.6723997213 2.00D-11 5.03D-12 8.24D-09 41057.1
5.69D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3186 -2575.6723997213 -4.55D-13 2.53D-11 8.24D-09 41070.1
2.92D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3187 -2575.6723997212 2.64D-11 1.59D-10 8.24D-09 41083.0
1.85D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3188 -2575.6723997213 -2.86D-11 1.41D-10 8.24D-09 41096.1
1.64D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3189 -2575.6723997213 -3.59D-11 2.06D-11 8.24D-09 41108.9
2.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3190 -2575.6723997212 9.28D-11 5.82D-11 8.24D-09 41121.8
6.30D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3191 -2575.6723997213 -9.05D-11 7.14D-11 8.24D-09 41134.8
8.16D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3192 -2575.6723997213 3.41D-11 3.28D-11 8.24D-09 41147.7
3.81D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3193 -2575.6723997213 -5.00D-12 2.11D-12 8.24D-09 41160.6
2.45D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3194 -2575.6723997212 1.59D-11 1.35D-11 8.24D-09 41173.6
1.58D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3195 -2575.6723997213 -7.28D-12 8.73D-11 8.24D-09 41186.5
1.02D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3196 -2575.6723997213 -4.55D-12 7.55D-11 8.24D-09 41199.3
8.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3197 -2575.6723997213 2.27D-12 1.79D-12 8.24D-09 41212.5
1.82D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3198 -2575.6723997213 4.55D-12 4.39D-12 8.24D-09 41225.4
4.52D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3199 -2575.6723997213 -2.23D-11 1.24D-11 8.24D-09 41238.2
1.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3200 -2575.6723997212 5.73D-11 5.17D-11 8.24D-09 41251.1
5.87D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3201 -2575.6723997213 -6.05D-11 6.50D-11 8.24D-09 41264.0
7.54D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3202 -2575.6723997213 1.59D-11 2.27D-11 8.24D-09 41276.9
2.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3203 -2575.6723997213 5.91D-12 1.45D-11 8.24D-09 41289.8
1.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3204 -2575.6723997213 -4.55D-13 9.35D-11 8.24D-09 41302.7
1.09D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3205 -2575.6723997212 1.36D-11 8.18D-11 8.24D-09 41315.4
9.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3206 -2575.6723997212 -3.64D-12 4.67D-12 8.24D-09 41328.2
4.94D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3207 -2575.6723997212 3.64D-12 3.77D-11 8.24D-09 41344.4
3.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3208 -2575.6723997213 -1.86D-11 9.81D-11 8.24D-09 41357.4
1.11D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3209 -2575.6723997213 4.55D-13 8.63D-11 8.24D-09 41370.2
1.00D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3210 -2575.6723997212 2.82D-11 2.79D-11 8.24D-09 41383.1
3.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3211 -2575.6723997213 -2.91D-11 1.61D-11 8.24D-09 41396.0
1.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3212 -2575.6723997212 2.46D-11 8.91D-11 8.24D-09 41408.8
1.04D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3213 -2575.6723997213 -3.87D-11 7.94D-11 8.24D-09 41421.8
9.25D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3214 -2575.6723997213 1.82D-12 7.13D-12 8.24D-09 41434.8
7.63D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3215 -2575.6723997213 1.55D-11 1.95D-11 8.24D-09 41447.7
2.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3216 -2575.6723997213 -2.41D-11 9.40D-11 8.24D-09 41460.6
1.08D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3217 -2575.6723997212 4.68D-11 1.07D-10 8.24D-09 41473.5
1.24D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3218 -2575.6723997212 -1.50D-11 3.20D-11 8.24D-09 41486.4
3.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3219 -2575.6723997212 1.46D-11 1.13D-11 8.24D-09 41499.5
1.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3220 -2575.6723997212 -1.05D-11 7.25D-11 8.24D-09 41512.3
8.44D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3221 -2575.6723997213 -1.09D-11 6.30D-11 8.24D-09 41525.3
7.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3222 -2575.6723997213 1.36D-12 3.60D-12 8.24D-09 41538.3
3.72D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3223 -2575.6723997213 -2.77D-11 1.32D-11 8.24D-09 41551.1
1.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3224 -2575.6723997212 4.00D-11 6.96D-11 8.24D-09 41564.0
8.04D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3225 -2575.6723997213 -1.55D-11 7.51D-11 8.24D-09 41576.9
8.73D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3226 -2575.6723997213 -1.27D-11 1.57D-11 8.24D-09 41589.9
1.80D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3227 -2575.6723997213 1.86D-11 1.44D-11 8.24D-09 41603.6
1.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3228 -2575.6723997213 -8.64D-12 9.26D-11 8.24D-09 41616.5
1.08D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3229 -2575.6723997213 -1.14D-11 8.18D-11 8.24D-09 41629.4
9.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3230 -2575.6723997213 1.09D-11 4.90D-12 8.24D-09 41642.2
5.02D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3231 -2575.6723997213 9.09D-12 1.30D-11 8.24D-09 41655.1
1.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3232 -2575.6723997213 -4.91D-11 4.77D-11 8.24D-09 41668.1
5.33D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3233 -2575.6723997212 6.46D-11 6.24D-11 8.24D-09 41681.0
7.21D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3234 -2575.6723997213 -2.64D-11 2.67D-11 8.24D-09 41693.9
3.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3235 -2575.6723997213 1.00D-11 1.70D-12 8.24D-09 41706.8
1.96D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3236 -2575.6723997213 -3.64D-12 1.05D-11 8.24D-09 41719.8
1.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3237 -2575.6723997213 -8.19D-12 6.77D-11 8.24D-09 41732.7
7.88D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3238 -2575.6723997213 6.82D-12 5.87D-11 8.24D-09 41745.6
6.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3239 -2575.6723997213 -5.00D-12 3.79D-12 8.24D-09 41758.5
3.87D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3240 -2575.6723997213 -1.41D-11 1.00D-11 8.24D-09 41771.5
1.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3241 -2575.6723997212 4.87D-11 3.64D-11 8.24D-09 41784.5
4.07D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3242 -2575.6723997213 -2.59D-11 4.91D-11 8.24D-09 41797.4
5.67D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3243 -2575.6723997213 -2.36D-11 2.53D-11 8.24D-09 41810.3
2.94D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3244 -2575.6723997213 2.46D-11 2.43D-11 8.24D-09 41823.2
2.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3245 -2575.6723997213 -2.27D-11 1.55D-10 8.24D-09 41836.1
1.81D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3246 -2575.6723997213 2.36D-11 1.38D-10 8.24D-09 41849.1
1.61D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3247 -2575.6723997212 4.09D-12 1.28D-11 8.24D-09 41862.0
1.33D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3248 -2575.6723997213 -4.09D-11 2.96D-11 8.24D-09 41874.9
3.04D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3249 -2575.6723997212 6.55D-11 2.46D-11 8.24D-09 41887.8
2.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3250 -2575.6723997213 -3.32D-11 5.03D-11 8.24D-09 41900.6
5.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3251 -2575.6723997213 0.00D+00 4.29D-11 8.24D-09 41913.5
4.99D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3252 -2575.6723997212 7.73D-12 5.49D-12 8.24D-09 41926.4
5.76D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3253 -2575.6723997213 -1.73D-11 2.20D-11 8.24D-09 41939.3
2.48D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3254 -2575.6723997212 3.64D-11 1.24D-10 8.24D-09 41952.2
1.44D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3255 -2575.6723997212 -1.86D-11 1.25D-10 8.24D-09 41965.1
1.46D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3256 -2575.6723997213 -8.64D-12 2.15D-11 8.24D-09 41978.2
2.45D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3257 -2575.6723997213 -1.00D-11 4.32D-12 8.24D-09 41991.1
5.02D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3258 -2575.6723997213 3.18D-12 2.77D-11 8.24D-09 42004.0
3.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3259 -2575.6723997213 8.64D-12 1.79D-10 8.24D-09 42017.0
2.08D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3260 -2575.6723997213 -1.27D-11 1.55D-10 8.24D-09 42029.8
1.80D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3261 -2575.6723997213 1.36D-11 4.17D-12 8.24D-09 42042.8
4.27D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3262 -2575.6723997213 -2.77D-11 1.13D-11 8.24D-09 42055.7
1.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3263 -2575.6723997212 4.55D-11 4.37D-11 8.24D-09 42069.3
4.92D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3264 -2575.6723997213 -3.59D-11 5.62D-11 8.24D-09 42082.2
6.50D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3265 -2575.6723997213 1.14D-11 2.14D-11 8.24D-09 42095.1
2.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3266 -2575.6723997213 9.09D-12 1.14D-11 8.24D-09 42108.0
1.33D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3267 -2575.6723997213 -7.73D-12 7.35D-11 8.24D-09 42120.9
8.56D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3268 -2575.6723997213 -1.32D-11 6.38D-11 8.24D-09 42133.9
7.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3269 -2575.6723997213 1.59D-11 2.97D-12 8.24D-09 42146.7
3.04D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3270 -2575.6723997212 1.23D-11 7.68D-12 8.24D-09 42159.7
8.06D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3271 -2575.6723997213 -4.18D-11 2.76D-11 8.24D-09 42172.6
3.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3272 -2575.6723997212 7.28D-11 1.49D-10 8.24D-09 42185.5
1.72D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3273 -2575.6723997213 -7.14D-11 1.57D-10 8.24D-09 42198.5
1.83D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3274 -2575.6723997213 1.82D-11 3.37D-11 8.24D-09 42211.4
3.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3275 -2575.6723997213 2.27D-12 4.81D-13 8.24D-09 42224.2
5.50D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3276 -2575.6723997213 -1.36D-12 2.94D-12 8.24D-09 42237.7
3.42D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3277 -2575.6723997213 3.64D-12 1.89D-11 8.24D-09 42250.6
2.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3278 -2575.6723997213 7.28D-12 1.22D-10 8.24D-09 42263.4
1.42D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3279 -2575.6723997213 9.09D-13 1.05D-10 8.24D-09 42276.4
1.23D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3280 -2575.6723997213 -1.14D-11 2.70D-12 8.24D-09 42289.4
2.81D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3281 -2575.6723997213 -1.14D-11 6.64D-12 8.24D-09 42302.3
6.95D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3282 -2575.6723997212 3.32D-11 2.33D-11 8.24D-09 42315.2
2.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3283 -2575.6723997213 -6.28D-11 1.24D-10 8.24D-09 42328.0
1.43D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3284 -2575.6723997212 5.68D-11 1.32D-10 8.24D-09 42340.7
1.53D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3285 -2575.6723997213 -7.28D-12 2.94D-11 8.24D-09 42353.6
3.38D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3286 -2575.6723997213 0.00D+00 4.51D-12 8.24D-09 42366.7
5.23D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3287 -2575.6723997213 -5.00D-12 2.87D-11 8.24D-09 42379.5
3.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3288 -2575.6723997212 1.27D-11 1.85D-10 8.24D-09 42392.4
2.16D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3289 -2575.6723997213 -1.36D-12 1.61D-10 8.24D-09 42405.4
1.87D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3290 -2575.6723997213 -3.27D-11 6.12D-12 8.24D-09 42418.3
6.25D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3291 -2575.6723997212 4.18D-11 1.45D-11 8.24D-09 42431.6
1.48D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3292 -2575.6723997213 -5.82D-11 3.53D-11 8.24D-09 42444.5
3.61D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3293 -2575.6723997212 6.05D-11 2.81D-11 8.24D-09 42457.4
2.98D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3294 -2575.6723997213 -2.96D-11 5.41D-11 8.24D-09 42470.4
6.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3295 -2575.6723997213 -4.09D-12 4.39D-11 8.24D-09 42483.3
5.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3296 -2575.6723997213 9.09D-12 1.88D-11 8.24D-09 42496.2
2.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3297 -2575.6723997213 -2.27D-11 1.20D-10 8.24D-09 42509.1
1.40D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3298 -2575.6723997212 3.68D-11 1.06D-10 8.24D-09 42522.0
1.23D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3299 -2575.6723997213 -1.32D-11 8.89D-12 8.24D-09 42535.4
9.19D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3300 -2575.6723997213 -2.46D-11 2.14D-11 8.24D-09 42548.3
2.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3301 -2575.6723997212 7.05D-11 6.64D-11 8.24D-09 42561.1
7.24D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3302 -2575.6723997213 -8.50D-11 8.28D-11 8.24D-09 42574.0
9.50D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3303 -2575.6723997213 1.77D-11 3.71D-11 8.24D-09 42587.0
4.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3304 -2575.6723997213 1.64D-11 5.29D-12 8.24D-09 42599.9
6.12D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3305 -2575.6723997213 -4.55D-12 3.33D-11 8.24D-09 42612.8
3.88D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3306 -2575.6723997213 -4.55D-12 2.15D-10 8.24D-09 42625.6
2.50D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3307 -2575.6723997213 1.23D-11 1.86D-10 8.24D-09 42638.6
2.17D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3308 -2575.6723997213 -2.27D-12 9.40D-12 8.24D-09 42651.4
9.62D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3309 -2575.6723997213 -2.55D-11 2.34D-11 8.24D-09 42664.3
2.42D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3310 -2575.6723997213 3.68D-11 2.22D-11 8.24D-09 42677.2
2.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3311 -2575.6723997213 3.64D-12 6.49D-11 8.24D-09 42690.1
7.56D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3312 -2575.6723997213 -2.91D-11 5.63D-11 8.24D-09 42703.0
6.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3313 -2575.6723997213 2.09D-11 2.04D-12 8.24D-09 42715.9
2.12D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3314 -2575.6723997213 -5.00D-12 6.34D-12 8.24D-09 42728.8
6.93D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3315 -2575.6723997212 2.09D-11 3.06D-11 8.24D-09 42741.7
3.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3316 -2575.6723997213 -5.59D-11 1.87D-10 8.24D-09 42754.7
2.17D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3317 -2575.6723997213 4.50D-11 1.73D-10 8.24D-09 42767.5
2.01D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3318 -2575.6723997213 4.55D-13 1.51D-11 8.24D-09 42781.3
1.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3319 -2575.6723997212 5.91D-12 2.04D-12 8.24D-09 42794.9
2.30D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3320 -2575.6723997213 -1.86D-11 1.16D-11 8.24D-09 42807.8
1.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3321 -2575.6723997213 1.18D-11 7.35D-11 8.24D-09 42820.7
8.55D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3322 -2575.6723997213 -2.36D-11 6.61D-11 8.24D-09 42833.8
7.71D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3323 -2575.6723997213 -1.82D-12 9.31D-12 8.24D-09 42846.8
9.98D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3324 -2575.6723997212 3.73D-11 2.78D-11 8.24D-09 42859.8
3.07D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3325 -2575.6723997213 -2.55D-11 3.73D-11 8.24D-09 42872.7
4.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3326 -2575.6723997213 -1.41D-11 5.65D-11 8.24D-09 42885.6
6.54D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3327 -2575.6723997212 3.68D-11 3.90D-11 8.24D-09 42898.5
4.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3328 -2575.6723997213 -1.73D-11 3.97D-12 8.24D-09 42911.9
4.62D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3329 -2575.6723997213 -7.28D-12 2.56D-11 8.24D-09 42924.9
2.98D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3330 -2575.6723997213 1.09D-11 1.65D-10 8.24D-09 42937.9
1.93D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3331 -2575.6723997213 4.55D-12 1.43D-10 8.24D-09 42950.8
1.67D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3332 -2575.6723997213 -5.00D-12 1.65D-12 8.24D-09 42963.8
1.71D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3333 -2575.6723997213 -3.64D-12 5.18D-12 8.24D-09 42976.7
5.66D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3334 -2575.6723997213 -1.82D-11 2.49D-11 8.24D-09 42989.7
2.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3335 -2575.6723997212 4.91D-11 1.52D-10 8.24D-09 43002.6
1.77D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3336 -2575.6723997213 -2.59D-11 1.42D-10 8.24D-09 43018.7
1.66D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3337 -2575.6723997213 -1.68D-11 1.30D-11 8.24D-09 43031.6
1.45D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3338 -2575.6723997213 -1.36D-12 9.35D-12 8.24D-09 43044.4
1.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3339 -2575.6723997213 1.32D-11 6.03D-11 8.24D-09 43057.4
7.03D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3340 -2575.6723997213 -4.09D-12 5.06D-11 8.24D-09 43070.3
5.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3341 -2575.6723997213 -1.09D-11 2.39D-12 8.24D-09 43083.3
2.65D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3342 -2575.6723997213 2.27D-12 2.63D-11 8.24D-09 43096.2
3.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3343 -2575.6723997213 1.77D-11 1.69D-10 8.24D-09 43109.1
1.96D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3344 -2575.6723997213 -5.91D-12 1.49D-10 8.24D-09 43122.0
1.73D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3345 -2575.6723997213 -9.09D-13 1.15D-11 8.24D-09 43134.9
1.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3346 -2575.6723997213 1.41D-11 2.67D-11 8.24D-09 43147.9
2.72D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3347 -2575.6723997213 -4.41D-11 2.00D-11 8.24D-09 43160.7
2.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3348 -2575.6723997213 2.77D-11 3.01D-11 8.24D-09 43173.7
3.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3349 -2575.6723997213 7.73D-12 1.95D-10 8.24D-09 43186.6
2.27D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3350 -2575.6723997213 -1.59D-11 1.69D-10 8.24D-09 43199.5
1.96D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3351 -2575.6723997213 7.28D-12 8.08D-13 8.24D-09 43212.4
9.40D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3352 -2575.6723997213 4.55D-13 6.22D-12 8.24D-09 43228.1
7.25D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3353 -2575.6723997213 -5.46D-12 4.02D-11 8.24D-09 43241.0
4.68D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3354 -2575.6723997213 1.05D-11 3.23D-11 8.24D-09 43253.9
3.76D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3355 -2575.6723997213 -2.73D-12 1.87D-11 8.24D-09 43266.9
2.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3356 -2575.6723997213 9.09D-12 1.21D-10 8.24D-09 43279.9
1.41D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3357 -2575.6723997213 -8.19D-12 1.03D-10 8.24D-09 43292.8
1.20D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3358 -2575.6723997213 4.09D-12 2.46D-12 8.24D-09 43305.7
2.58D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3359 -2575.6723997213 -1.77D-11 6.03D-12 8.24D-09 43318.7
6.36D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3360 -2575.6723997213 2.36D-11 2.27D-11 8.24D-09 43331.6
2.55D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3361 -2575.6723997213 -3.87D-11 1.26D-10 8.24D-09 43344.6
1.46D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3362 -2575.6723997213 3.68D-11 1.29D-10 8.24D-09 43357.5
1.50D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3363 -2575.6723997213 5.46D-12 2.74D-11 8.24D-09 43370.3
3.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3364 -2575.6723997213 -1.59D-11 1.83D-11 8.24D-09 43383.2
2.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3365 -2575.6723997213 -5.46D-12 1.16D-10 8.24D-09 43396.1
1.35D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3366 -2575.6723997213 1.36D-12 1.03D-10 8.24D-09 43409.0
1.21D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3367 -2575.6723997213 -5.00D-12 1.21D-11 8.24D-09 43422.0
1.25D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3368 -2575.6723997213 2.55D-11 2.79D-11 8.24D-09 43434.9
2.86D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3369 -2575.6723997213 -3.32D-11 2.14D-11 8.24D-09 43447.9
2.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3370 -2575.6723997213 1.09D-11 3.70D-11 8.24D-09 43460.8
4.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3371 -2575.6723997213 1.18D-11 2.39D-10 8.24D-09 43473.7
2.79D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3372 -2575.6723997213 -5.91D-12 2.06D-10 8.24D-09 43486.5
2.41D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3373 -2575.6723997213 5.91D-12 7.32D-13 8.24D-09 43499.5
7.45D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3374 -2575.6723997213 -8.19D-12 5.57D-12 8.24D-09 43512.3
6.42D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3375 -2575.6723997213 1.59D-11 3.45D-11 8.24D-09 43525.2
4.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3376 -2575.6723997213 -2.55D-11 2.21D-10 8.24D-09 43538.1
2.58D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3377 -2575.6723997213 1.18D-11 1.94D-10 8.24D-09 43551.0
2.25D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3378 -2575.6723997213 8.64D-12 1.30D-11 8.24D-09 43564.0
1.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3379 -2575.6723997213 -4.41D-11 3.11D-11 8.24D-09 43577.0
3.19D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3380 -2575.6723997212 5.50D-11 2.46D-11 8.24D-09 43589.9
2.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3381 -2575.6723997213 -9.09D-12 4.93D-11 8.24D-09 43602.9
5.74D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3382 -2575.6723997213 -3.14D-11 4.46D-11 8.24D-09 43615.7
5.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3383 -2575.6723997213 2.36D-11 2.64D-12 8.24D-09 43628.7
3.07D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3384 -2575.6723997213 2.73D-12 3.22D-12 8.24D-09 43642.0
3.68D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3385 -2575.6723997213 -2.27D-12 1.93D-11 8.24D-09 43654.9
2.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3386 -2575.6723997213 -2.73D-12 1.23D-10 8.24D-09 43667.9
1.43D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3387 -2575.6723997213 1.82D-12 1.08D-10 8.24D-09 43682.1
1.26D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3388 -2575.6723997213 -2.36D-11 9.95D-12 8.24D-09 43695.1
1.02D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3389 -2575.6723997212 4.68D-11 2.35D-11 8.24D-09 43708.0
2.41D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3390 -2575.6723997213 -4.46D-11 1.85D-11 8.24D-09 43720.9
1.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3391 -2575.6723997213 5.91D-12 3.65D-11 8.24D-09 43733.9
4.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3392 -2575.6723997213 6.82D-12 2.36D-10 8.24D-09 43746.8
2.75D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3393 -2575.6723997213 8.19D-12 2.05D-10 8.24D-09 43759.8
2.38D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3394 -2575.6723997213 9.09D-13 1.16D-12 8.24D-09 43772.7
1.23D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3395 -2575.6723997213 -4.09D-12 6.65D-12 8.24D-09 43785.8
7.63D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3396 -2575.6723997213 -1.50D-11 4.06D-11 8.24D-09 43798.8
4.72D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3397 -2575.6723997213 1.18D-11 3.44D-11 8.24D-09 43811.7
4.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3398 -2575.6723997213 4.55D-13 8.00D-12 8.24D-09 43824.8
8.38D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3399 -2575.6723997213 -2.59D-11 2.81D-11 8.24D-09 43837.8
3.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3400 -2575.6723997212 8.00D-11 1.49D-10 8.24D-09 43850.7
1.72D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3401 -2575.6723997213 -7.41D-11 1.59D-10 8.24D-09 43863.6
1.85D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3402 -2575.6723997213 2.73D-11 3.77D-11 8.24D-09 43876.5
4.33D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3403 -2575.6723997213 -5.00D-12 1.01D-12 8.24D-09 43889.4
1.17D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3404 -2575.6723997213 5.91D-12 3.91D-12 8.24D-09 43902.4
4.52D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3405 -2575.6723997213 -1.00D-11 2.46D-11 8.24D-09 43915.3
2.87D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3406 -2575.6723997213 9.09D-13 1.59D-10 8.24D-09 43928.2
1.85D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3407 -2575.6723997213 4.55D-13 1.36D-10 8.24D-09 43944.7
1.59D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3408 -2575.6723997213 -6.37D-12 6.97D-12 8.24D-09 43957.6
7.11D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3409 -2575.6723997213 1.27D-11 2.05D-11 8.24D-09 43970.6
2.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3410 -2575.6723997213 -4.00D-11 8.81D-11 8.24D-09 43983.6
1.00D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3411 -2575.6723997212 8.05D-11 1.09D-10 8.24D-09 43996.5
1.27D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3412 -2575.6723997213 -3.77D-11 4.06D-11 8.24D-09 44009.4
4.71D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3413 -2575.6723997213 -1.82D-11 6.85D-13 8.24D-09 44022.3
7.80D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3414 -2575.6723997213 9.55D-12 1.00D-11 8.24D-09 44035.2
1.17D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3415 -2575.6723997213 -6.37D-12 6.48D-11 8.24D-09 44048.1
7.54D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3416 -2575.6723997213 5.91D-12 5.61D-11 8.24D-09 44061.1
6.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3417 -2575.6723997213 -1.14D-11 1.22D-12 8.24D-09 44074.0
1.42D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3418 -2575.6723997213 1.18D-11 8.47D-12 8.24D-09 44088.5
9.87D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3419 -2575.6723997213 1.59D-11 5.49D-11 8.24D-09 44101.9
6.39D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3420 -2575.6723997213 -1.14D-11 4.84D-11 8.24D-09 44114.9
5.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3421 -2575.6723997213 -7.28D-12 2.76D-12 8.24D-09 44127.8
2.38D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3422 -2575.6723997213 3.18D-12 3.32D-12 8.24D-09 44140.7
3.41D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3423 -2575.6723997213 -5.00D-12 9.15D-12 8.24D-09 44153.6
9.73D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3424 -2575.6723997212 2.77D-11 3.69D-11 8.24D-09 44166.4
4.18D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3425 -2575.6723997213 -2.23D-11 4.86D-11 8.24D-09 44179.4
5.63D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3426 -2575.6723997213 -6.37D-12 1.73D-11 8.24D-09 44192.4
2.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3427 -2575.6723997213 6.82D-12 2.00D-11 8.24D-09 44205.3
2.33D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3428 -2575.6723997213 1.41D-11 1.29D-10 8.24D-09 44218.3
1.50D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3429 -2575.6723997213 -2.23D-11 1.12D-10 8.24D-09 44231.2
1.30D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3430 -2575.6723997213 -4.55D-12 1.64D-12 8.24D-09 44244.2
1.67D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3431 -2575.6723997213 1.00D-11 3.90D-12 8.24D-09 44257.1
3.98D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3432 -2575.6723997213 1.82D-12 9.55D-12 8.24D-09 44269.9
9.82D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3433 -2575.6723997213 -2.73D-11 2.68D-11 8.24D-09 44282.8
2.87D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3434 -2575.6723997213 4.50D-11 3.12D-11 8.24D-09 44295.7
3.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3435 -2575.6723997213 -2.64D-11 1.07D-10 8.24D-09 44308.6
1.25D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3436 -2575.6723997213 8.19D-12 9.33D-11 8.24D-09 44321.6
1.09D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3437 -2575.6723997213 -4.55D-12 3.96D-12 8.24D-09 44334.7
4.03D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3438 -2575.6723997213 3.64D-12 1.24D-11 8.24D-09 44347.6
1.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3439 -2575.6723997213 -3.55D-11 5.65D-11 8.24D-09 44360.5
6.46D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3440 -2575.6723997213 4.05D-11 6.58D-11 8.24D-09 44373.5
7.65D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3441 -2575.6723997213 8.19D-12 2.05D-11 8.24D-09 44386.4
2.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3442 -2575.6723997213 -4.55D-12 2.64D-12 8.24D-09 44399.4
2.75D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3443 -2575.6723997213 -2.59D-11 8.72D-12 8.24D-09 44412.3
9.60D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3444 -2575.6723997213 2.23D-11 4.41D-11 8.24D-09 44425.2
5.08D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3445 -2575.6723997213 0.00D+00 5.03D-11 8.24D-09 44438.1
5.85D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3446 -2575.6723997213 -3.32D-11 3.36D-11 8.24D-09 44451.1
3.81D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3447 -2575.6723997213 4.46D-11 1.82D-11 8.24D-09 44464.0
1.93D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3448 -2575.6723997213 -2.77D-11 1.93D-10 8.24D-09 44477.1
2.25D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3449 -2575.6723997213 8.64D-12 1.69D-10 8.24D-09 44490.6
1.97D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3450 -2575.6723997212 2.68D-11 1.57D-11 8.24D-09 44503.5
1.62D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3451 -2575.6723997213 -5.00D-11 4.17D-11 8.24D-09 44516.5
4.43D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3452 -2575.6723997212 5.82D-11 4.73D-11 8.24D-09 44529.5
5.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3453 -2575.6723997213 -1.82D-11 1.05D-10 8.24D-09 44542.4
1.22D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3454 -2575.6723997213 -2.50D-11 8.37D-11 8.24D-09 44555.3
9.71D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3455 -2575.6723997213 1.82D-11 6.49D-13 8.24D-09 44568.3
6.60D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3456 -2575.6723997213 -8.19D-12 1.79D-12 8.24D-09 44581.2
1.91D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3457 -2575.6723997213 -7.73D-12 7.45D-12 8.24D-09 44594.2
8.45D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3458 -2575.6723997213 1.36D-11 4.77D-11 8.24D-09 44607.1
5.39D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3459 -2575.6723997213 3.64D-12 4.45D-11 8.24D-09 44620.1
5.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3460 -2575.6723997213 -1.91D-11 2.09D-11 8.24D-09 44633.1
2.17D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3461 -2575.6723997213 1.36D-11 3.14D-11 8.24D-09 44646.0
3.36D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3462 -2575.6723997213 -2.18D-11 3.73D-11 8.24D-09 44658.9
4.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3463 -2575.6723997213 2.73D-12 7.77D-11 8.24D-09 44671.8
9.03D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3464 -2575.6723997213 2.77D-11 6.16D-11 8.24D-09 44684.8
7.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3465 -2575.6723997213 -1.14D-11 3.04D-12 8.24D-09 44697.6
3.40D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3466 -2575.6723997213 -1.18D-11 1.04D-11 8.24D-09 44710.6
1.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3467 -2575.6723997213 3.14D-11 6.15D-11 8.24D-09 44723.5
7.14D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3468 -2575.6723997213 -3.59D-11 5.96D-11 8.24D-09 44736.5
6.94D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3469 -2575.6723997213 -8.19D-12 1.98D-11 8.24D-09 44749.6
2.17D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3470 -2575.6723997212 6.78D-11 6.36D-11 8.24D-09 44762.6
7.17D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3471 -2575.6723997213 -6.68D-11 8.20D-11 8.24D-09 44775.5
9.50D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3472 -2575.6723997213 1.36D-11 3.36D-11 8.24D-09 44788.7
3.91D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3473 -2575.6723997213 -9.09D-13 1.52D-12 8.24D-09 44801.6
1.75D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3474 -2575.6723997213 1.27D-11 9.28D-12 8.24D-09 44814.4
1.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3475 -2575.6723997213 -1.59D-11 5.95D-11 8.24D-09 44827.3
6.93D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3476 -2575.6723997213 6.37D-12 5.38D-11 8.24D-09 44840.3
6.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3477 -2575.6723997213 -3.64D-12 5.49D-12 8.24D-09 44853.3
6.01D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3478 -2575.6723997213 1.77D-11 1.48D-11 8.24D-09 44866.2
1.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3479 -2575.6723997213 -3.68D-11 7.70D-11 8.24D-09 44879.1
8.88D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3480 -2575.6723997213 3.87D-11 8.16D-11 8.24D-09 44892.0
9.49D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3481 -2575.6723997213 -1.82D-12 1.86D-11 8.24D-09 44904.9
2.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3482 -2575.6723997213 -3.18D-12 4.02D-12 8.24D-09 44917.8
4.44D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3483 -2575.6723997213 -2.59D-11 2.07D-11 8.24D-09 44930.7
2.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3484 -2575.6723997213 3.73D-11 1.28D-10 8.24D-09 44943.7
1.49D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3485 -2575.6723997213 -1.59D-11 1.15D-10 8.24D-09 44956.6
1.34D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3486 -2575.6723997213 -3.05D-11 2.18D-11 8.24D-09 44969.5
2.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3487 -2575.6723997212 8.87D-11 6.72D-11 8.24D-09 44982.5
7.40D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3488 -2575.6723997213 -1.02D-10 8.65D-11 8.24D-09 44995.4
9.96D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3489 -2575.6723997213 3.73D-11 3.57D-11 8.24D-09 45008.3
4.15D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3490 -2575.6723997213 1.96D-11 2.74D-11 8.24D-09 45021.2
3.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3491 -2575.6723997213 -1.36D-11 1.77D-10 8.24D-09 45034.1
2.06D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3492 -2575.6723997213 -3.18D-12 1.54D-10 8.24D-09 45047.1
1.79D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3493 -2575.6723997213 -5.91D-12 3.70D-12 8.24D-09 45060.0
3.81D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3494 -2575.6723997213 1.73D-11 8.80D-12 8.24D-09 45073.0
9.07D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3495 -2575.6723997213 -3.32D-11 2.57D-11 8.24D-09 45085.9
2.77D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3496 -2575.6723997213 4.82D-11 2.94D-11 8.24D-09 45098.9
3.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3497 -2575.6723997213 -2.18D-11 9.56D-11 8.24D-09 45111.9
1.11D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3498 -2575.6723997213 -9.09D-13 8.48D-11 8.24D-09 45124.8
9.88D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3499 -2575.6723997213 -2.32D-11 8.74D-12 8.24D-09 45137.9
9.12D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3500 -2575.6723997213 2.82D-11 2.17D-11 8.24D-09 45150.9
2.27D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3501 -2575.6723997213 -6.14D-11 7.86D-11 8.24D-09 45163.8
8.79D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3502 -2575.6723997213 7.69D-11 1.02D-10 8.24D-09 45176.7
1.18D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3503 -2575.6723997213 -1.91D-11 4.30D-11 8.24D-09 45189.7
4.99D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3504 -2575.6723997213 1.82D-12 4.67D-12 8.24D-09 45202.8
5.43D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3505 -2575.6723997213 -2.27D-12 2.99D-11 8.24D-09 45215.7
3.48D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3506 -2575.6723997213 -1.32D-11 1.93D-10 8.24D-09 45229.4
2.25D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3507 -2575.6723997213 -1.36D-12 1.67D-10 8.24D-09 45242.4
1.94D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3508 -2575.6723997213 -1.36D-11 5.34D-12 8.24D-09 45255.3
5.49D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3509 -2575.6723997213 3.41D-11 1.68D-11 8.24D-09 45268.3
1.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3510 -2575.6723997213 -4.14D-11 8.01D-11 8.24D-09 45281.2
9.19D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3511 -2575.6723997213 4.37D-11 9.42D-11 8.24D-09 45294.2
1.09D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3512 -2575.6723997213 -1.27D-11 3.13D-11 8.24D-09 45307.1
3.62D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3513 -2575.6723997213 -3.64D-12 1.32D-11 8.24D-09 45320.0
1.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3514 -2575.6723997213 -9.09D-13 8.37D-11 8.24D-09 45333.0
9.75D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3515 -2575.6723997213 1.46D-11 7.52D-11 8.24D-09 45345.9
8.76D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3516 -2575.6723997213 -2.82D-11 9.43D-12 8.24D-09 45358.8
9.95D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3517 -2575.6723997212 4.64D-11 2.38D-11 8.24D-09 45371.8
2.54D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3518 -2575.6723997213 -4.68D-11 2.71D-11 8.24D-09 45384.7
3.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3519 -2575.6723997213 1.55D-11 9.16D-11 8.24D-09 45397.6
1.07D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3520 -2575.6723997213 -4.55D-12 7.98D-11 8.24D-09 45410.6
9.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3521 -2575.6723997213 8.19D-12 4.16D-12 8.24D-09 45423.4
4.30D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3522 -2575.6723997213 -2.86D-11 1.08D-11 8.24D-09 45436.3
1.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3523 -2575.6723997213 5.37D-11 4.04D-11 8.24D-09 45449.3
4.53D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3524 -2575.6723997213 -4.09D-11 5.12D-11 8.24D-09 45462.3
5.93D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3525 -2575.6723997213 1.23D-11 2.55D-11 8.24D-09 45475.3
2.96D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3526 -2575.6723997213 4.55D-12 3.40D-11 8.24D-09 45488.1
3.96D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3527 -2575.6723997213 -8.19D-12 2.20D-10 8.24D-09 45501.2
2.56D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3528 -2575.6723997213 -4.55D-12 1.90D-10 8.24D-09 45514.2
2.21D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3529 -2575.6723997213 2.73D-11 2.71D-12 8.24D-09 45527.1
2.77D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3530 -2575.6723997213 -2.41D-11 7.35D-12 8.24D-09 45540.1
7.76D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3531 -2575.6723997212 4.41D-11 2.76D-11 8.24D-09 45553.0
3.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3532 -2575.6723997213 -6.09D-11 1.53D-10 8.24D-09 45565.9
1.77D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3533 -2575.6723997212 6.05D-11 1.57D-10 8.24D-09 45578.8
1.83D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3534 -2575.6723997213 -2.91D-11 3.06D-11 8.24D-09 45591.8
3.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3535 -2575.6723997213 -7.28D-12 1.10D-12 8.24D-09 45604.8
1.21D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3536 -2575.6723997213 -8.19D-12 5.47D-12 8.24D-09 45617.7
6.29D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3537 -2575.6723997213 -1.82D-12 3.37D-11 8.24D-09 45630.6
3.91D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3538 -2575.6723997213 1.59D-11 2.16D-10 8.24D-09 45643.5
2.51D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3539 -2575.6723997213 -1.41D-11 1.89D-10 8.24D-09 45656.4
2.20D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3540 -2575.6723997213 -1.50D-11 1.36D-11 8.24D-09 45669.3
1.40D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3541 -2575.6723997212 5.78D-11 3.38D-11 8.24D-09 45682.2
3.51D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3542 -2575.6723997213 -6.50D-11 3.20D-11 8.24D-09 45695.2
3.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3543 -2575.6723997213 8.19D-12 7.48D-11 8.24D-09 45708.1
8.71D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3544 -2575.6723997213 1.18D-11 6.46D-11 8.24D-09 45721.0
7.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3545 -2575.6723997213 1.50D-11 3.92D-12 8.24D-09 45734.0
4.38D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3546 -2575.6723997213 -1.82D-11 3.75D-11 8.24D-09 45747.0
3.74D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3547 -2575.6723997213 2.77D-11 5.27D-11 8.24D-09 45759.9
5.70D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3548 -2575.6723997213 -2.27D-12 4.87D-11 8.24D-09 45772.9
5.66D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3549 -2575.6723997213 -3.73D-11 1.56D-11 8.24D-09 45786.1
1.80D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3550 -2575.6723997213 3.37D-11 1.07D-11 8.24D-09 45799.0
1.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3551 -2575.6723997213 -1.96D-11 6.77D-11 8.24D-09 45812.0
7.88D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3552 -2575.6723997213 1.82D-12 6.04D-11 8.24D-09 45824.9
7.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3553 -2575.6723997213 9.09D-12 8.10D-12 8.24D-09 45838.0
8.39D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3554 -2575.6723997213 -3.46D-11 1.91D-11 8.24D-09 45851.1
1.97D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3555 -2575.6723997212 7.87D-11 5.56D-11 8.24D-09 45864.1
5.99D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3556 -2575.6723997213 -7.14D-11 6.62D-11 8.24D-09 45877.1
7.55D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3557 -2575.6723997213 1.05D-11 3.25D-11 8.24D-09 45890.0
3.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3558 -2575.6723997213 1.32D-11 1.65D-11 8.24D-09 45903.1
1.92D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3559 -2575.6723997213 -1.86D-11 1.07D-10 8.24D-09 45916.2
1.24D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3560 -2575.6723997213 2.55D-11 9.34D-11 8.24D-09 45929.2
1.09D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3561 -2575.6723997213 -6.82D-12 8.06D-13 8.24D-09 45942.2
8.36D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3562 -2575.6723997213 -1.68D-11 9.88D-12 8.24D-09 45955.5
1.15D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3563 -2575.6723997213 9.55D-12 6.29D-11 8.24D-09 45968.5
7.32D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3564 -2575.6723997213 -2.73D-12 5.23D-11 8.24D-09 45981.4
6.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3565 -2575.6723997213 4.55D-12 5.71D-12 8.24D-09 45994.4
5.84D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3566 -2575.6723997213 -2.14D-11 2.56D-11 8.24D-09 46007.9
2.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3567 -2575.6723997212 6.05D-11 1.45D-10 8.24D-09 46020.8
1.68D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3568 -2575.6723997213 -6.37D-11 1.46D-10 8.24D-09 46033.8
1.70D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3569 -2575.6723997213 1.86D-11 2.41D-11 8.24D-09 46046.7
2.75D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3570 -2575.6723997213 1.55D-11 6.69D-12 8.24D-09 46059.7
7.78D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3571 -2575.6723997213 -4.55D-12 4.28D-11 8.24D-09 46072.7
4.98D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3572 -2575.6723997213 -8.64D-12 3.80D-11 8.24D-09 46085.6
4.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3573 -2575.6723997213 1.36D-12 7.94D-12 8.24D-09 46098.9
9.08D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3574 -2575.6723997213 1.23D-11 4.76D-11 8.24D-09 46111.8
5.53D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3575 -2575.6723997213 -1.05D-11 4.58D-11 8.24D-09 46125.3
5.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3576 -2575.6723997213 -1.86D-11 1.18D-11 8.24D-09 46138.2
1.27D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3577 -2575.6723997213 4.73D-11 2.75D-11 8.24D-09 46151.2
2.92D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3578 -2575.6723997213 -5.91D-11 3.10D-11 8.24D-09 46164.1
3.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3579 -2575.6723997213 2.77D-11 6.94D-11 8.24D-09 46177.0
8.06D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3580 -2575.6723997213 2.86D-11 5.54D-11 8.24D-09 46189.9
6.44D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3581 -2575.6723997213 -3.09D-11 1.73D-12 8.24D-09 46202.9
2.00D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3582 -2575.6723997213 1.23D-11 1.32D-11 8.24D-09 46215.8
1.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3583 -2575.6723997213 -4.55D-12 8.49D-11 8.24D-09 46228.7
9.89D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3584 -2575.6723997213 -1.14D-11 7.65D-11 8.24D-09 46241.8
8.91D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3585 -2575.6723997213 1.18D-11 4.81D-12 8.24D-09 46254.8
5.17D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3586 -2575.6723997213 1.18D-11 9.25D-12 8.24D-09 46267.8
9.42D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3587 -2575.6723997213 -3.46D-11 2.22D-11 8.24D-09 46280.7
2.27D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3588 -2575.6723997213 3.82D-11 1.71D-11 8.24D-09 46293.7
1.77D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3589 -2575.6723997213 -1.32D-11 2.45D-11 8.24D-09 46306.6
2.85D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3590 -2575.6723997213 5.46D-12 1.58D-10 8.24D-09 46319.7
1.84D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3591 -2575.6723997213 -1.55D-11 1.38D-10 8.24D-09 46332.6
1.61D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3592 -2575.6723997213 3.64D-12 5.88D-12 8.24D-09 46345.6
6.05D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3593 -2575.6723997213 7.28D-12 1.36D-11 8.24D-09 46358.5
1.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3594 -2575.6723997213 -1.77D-11 3.25D-11 8.24D-09 46371.5
3.31D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3595 -2575.6723997213 4.09D-11 2.31D-11 8.24D-09 46384.4
2.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3596 -2575.6723997213 -3.27D-11 1.26D-11 8.24D-09 46397.4
1.47D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3597 -2575.6723997213 6.82D-12 8.14D-11 8.24D-09 46410.5
9.48D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3598 -2575.6723997213 8.19D-12 6.90D-11 8.24D-09 46423.4
8.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3599 -2575.6723997213 1.82D-12 1.66D-12 8.24D-09 46436.3
1.89D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3600 -2575.6723997213 -1.82D-12 1.83D-12 8.24D-09 46449.3
1.89D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3601 -2575.6723997213 -1.59D-11 5.30D-12 8.24D-09 46462.2
5.71D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3602 -2575.6723997213 -5.46D-12 2.33D-11 8.24D-09 46475.1
2.65D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3603 -2575.6723997213 3.87D-11 1.38D-10 8.24D-09 46488.3
1.60D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3604 -2575.6723997213 -3.77D-11 1.33D-10 8.24D-09 46501.2
1.55D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3605 -2575.6723997213 1.00D-11 1.58D-11 8.24D-09 46514.1
1.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3606 -2575.6723997213 -3.64D-12 1.14D-11 8.24D-09 46527.0
1.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3607 -2575.6723997213 3.64D-12 7.33D-11 8.24D-09 46539.9
8.54D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3608 -2575.6723997213 1.36D-12 6.63D-11 8.24D-09 46553.0
7.73D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3609 -2575.6723997213 4.55D-13 4.26D-12 8.24D-09 46566.0
4.83D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3610 -2575.6723997213 2.73D-12 8.22D-12 8.24D-09 46579.0
9.17D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3611 -2575.6723997213 -6.37D-12 4.43D-11 8.24D-09 46591.9
5.12D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3612 -2575.6723997213 2.73D-12 4.63D-11 8.24D-09 46604.8
5.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3613 -2575.6723997213 1.82D-11 2.34D-11 8.24D-09 46617.8
2.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3614 -2575.6723997213 -3.87D-11 8.05D-11 8.24D-09 46630.7
9.17D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3615 -2575.6723997213 4.68D-11 9.84D-11 8.24D-09 46643.7
1.14D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3616 -2575.6723997213 -1.68D-11 3.81D-11 8.24D-09 46656.6
4.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3617 -2575.6723997213 -5.00D-12 2.92D-12 8.24D-09 46669.6
3.40D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3618 -2575.6723997213 -3.64D-12 2.56D-12 8.24D-09 46682.5
2.91D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3619 -2575.6723997213 1.50D-11 1.50D-11 8.24D-09 46696.3
1.74D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3620 -2575.6723997213 -2.50D-11 9.53D-11 8.24D-09 46709.2
1.11D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3621 -2575.6723997213 2.64D-11 8.47D-11 8.24D-09 46722.2
9.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3622 -2575.6723997213 -2.59D-11 8.96D-12 8.24D-09 46735.2
9.23D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3623 -2575.6723997213 -2.14D-11 2.07D-11 8.24D-09 46749.4
2.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3624 -2575.6723997212 9.28D-11 4.99D-11 8.24D-09 46762.4
5.11D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3625 -2575.6723997213 -9.91D-11 3.83D-11 8.24D-09 46775.9
4.02D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3626 -2575.6723997213 3.96D-11 6.79D-11 8.24D-09 46788.8
7.91D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3627 -2575.6723997213 -4.55D-13 5.75D-11 8.24D-09 46801.8
6.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3628 -2575.6723997213 -1.55D-11 2.35D-12 8.24D-09 46814.8
2.70D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3629 -2575.6723997213 1.05D-11 9.36D-12 8.24D-09 46827.9
1.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3630 -2575.6723997213 -8.64D-12 5.94D-11 8.24D-09 46840.8
6.91D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3631 -2575.6723997213 2.18D-11 5.08D-11 8.24D-09 46853.6
5.92D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3632 -2575.6723997213 4.55D-13 6.14D-12 8.24D-09 46866.5
6.30D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3633 -2575.6723997213 -2.09D-11 1.91D-11 8.24D-09 46879.4
2.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3634 -2575.6723997212 5.59D-11 8.89D-11 8.24D-09 46892.4
1.02D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3635 -2575.6723997213 -7.14D-11 1.05D-10 8.24D-09 46905.3
1.22D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3636 -2575.6723997213 2.55D-11 3.47D-11 8.24D-09 46918.2
4.02D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3637 -2575.6723997213 -5.46D-12 9.93D-12 8.24D-09 46931.2
1.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3638 -2575.6723997213 -5.46D-12 6.40D-11 8.24D-09 46944.1
7.46D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3639 -2575.6723997213 5.91D-12 5.85D-11 8.24D-09 46957.1
6.82D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3640 -2575.6723997213 -7.73D-12 2.11D-12 8.24D-09 46970.0
2.16D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3641 -2575.6723997213 1.36D-12 2.12D-11 8.24D-09 46983.1
2.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3642 -2575.6723997213 1.82D-11 1.34D-10 8.24D-09 46996.0
1.56D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3643 -2575.6723997213 -1.00D-11 1.21D-10 8.24D-09 47008.9
1.41D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3644 -2575.6723997213 -1.55D-11 1.82D-11 8.24D-09 47021.9
1.93D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3645 -2575.6723997212 6.91D-11 5.00D-11 8.24D-09 47034.9
5.43D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3646 -2575.6723997213 -8.59D-11 6.16D-11 8.24D-09 47047.9
7.06D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3647 -2575.6723997213 2.96D-11 2.77D-11 8.24D-09 47060.9
3.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3648 -2575.6723997213 -6.37D-12 3.05D-12 8.24D-09 47073.7
3.49D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3649 -2575.6723997213 1.41D-11 1.83D-11 8.24D-09 47086.7
2.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3650 -2575.6723997213 -8.64D-12 1.17D-10 8.24D-09 47099.7
1.36D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3651 -2575.6723997213 2.73D-12 1.03D-10 8.24D-09 47112.7
1.21D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3652 -2575.6723997213 -1.14D-11 9.01D-12 8.24D-09 47125.6
9.22D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3653 -2575.6723997213 -2.27D-11 2.22D-11 8.24D-09 47138.6
2.29D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3654 -2575.6723997213 5.91D-11 1.94D-11 8.24D-09 47151.5
2.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3655 -2575.6723997213 -3.18D-11 5.00D-11 8.24D-09 47164.5
5.82D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3656 -2575.6723997213 9.09D-13 4.28D-11 8.24D-09 47177.5
4.99D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3657 -2575.6723997213 -4.55D-13 3.25D-12 8.24D-09 47190.4
3.76D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3658 -2575.6723997213 6.82D-12 2.04D-11 8.24D-09 47203.5
2.38D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3659 -2575.6723997213 0.00D+00 1.31D-10 8.24D-09 47216.5
1.53D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3660 -2575.6723997213 -2.73D-12 1.13D-10 8.24D-09 47229.4
1.32D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3661 -2575.6723997213 -7.28D-12 6.13D-12 8.24D-09 47242.3
6.25D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3662 -2575.6723997213 1.55D-11 1.74D-11 8.24D-09 47255.3
1.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3663 -2575.6723997213 -4.77D-11 7.15D-11 8.24D-09 47268.3
8.10D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3664 -2575.6723997213 5.91D-11 8.97D-11 8.24D-09 47281.2
1.04D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3665 -2575.6723997213 1.82D-12 3.97D-11 8.24D-09 47294.2
4.60D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3666 -2575.6723997213 -1.55D-11 5.66D-12 8.24D-09 47307.2
6.59D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3667 -2575.6723997213 -1.27D-11 3.05D-12 8.24D-09 47320.1
3.42D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3668 -2575.6723997213 2.00D-11 1.67D-11 8.24D-09 47333.0
1.94D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3669 -2575.6723997213 -1.46D-11 1.05D-10 8.24D-09 47345.9
1.23D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3670 -2575.6723997213 1.82D-12 9.47D-11 8.24D-09 47358.8
1.10D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3671 -2575.6723997213 2.36D-11 1.38D-11 8.24D-09 47372.0
1.44D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3672 -2575.6723997213 -4.55D-11 3.31D-11 8.24D-09 47385.1
3.44D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3673 -2575.6723997213 6.05D-11 3.14D-11 8.24D-09 47398.0
3.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3674 -2575.6723997213 -2.77D-11 7.82D-11 8.24D-09 47411.0
9.10D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3675 -2575.6723997213 -1.32D-11 6.53D-11 8.24D-09 47424.0
7.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3676 -2575.6723997213 -8.64D-12 3.53D-12 8.24D-09 47436.9
3.90D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3677 -2575.6723997213 -6.37D-12 1.81D-11 8.24D-09 47449.8
2.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3678 -2575.6723997213 3.55D-11 1.13D-10 8.24D-09 47462.8
1.32D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3679 -2575.6723997213 -1.64D-11 1.04D-10 8.24D-09 47475.6
1.22D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3680 -2575.6723997213 4.55D-13 1.81D-11 8.24D-09 47488.5
1.92D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3681 -2575.6723997212 4.55D-11 4.25D-11 8.24D-09 47501.4
4.48D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3682 -2575.6723997213 -7.32D-11 4.57D-11 8.24D-09 47514.3
5.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3683 -2575.6723997213 8.64D-12 1.08D-10 8.24D-09 47527.3
1.25D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3684 -2575.6723997213 3.68D-11 8.60D-11 8.24D-09 47540.4
9.99D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3685 -2575.6723997213 -1.36D-11 2.09D-11 8.24D-09 47553.2
2.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3686 -2575.6723997213 -1.05D-11 2.13D-11 8.24D-09 47566.1
2.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3687 -2575.6723997213 -8.19D-12 4.19D-11 8.24D-09 47579.0
4.86D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3688 -2575.6723997213 1.32D-11 4.41D-11 8.24D-09 47592.0
5.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3689 -2575.6723997213 9.09D-12 1.31D-11 8.24D-09 47604.9
1.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3690 -2575.6723997213 -4.46D-11 2.55D-11 8.24D-09 47617.9
2.71D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3691 -2575.6723997213 5.91D-11 2.95D-11 8.24D-09 47630.7
3.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3692 -2575.6723997213 -2.91D-11 1.02D-10 8.24D-09 47643.6
1.19D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3693 -2575.6723997213 -9.09D-12 8.89D-11 8.24D-09 47656.5
1.04D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3694 -2575.6723997213 -2.27D-12 2.56D-12 8.24D-09 47669.6
2.61D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3695 -2575.6723997213 3.05D-11 1.03D-11 8.24D-09 47682.6
1.15D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3696 -2575.6723997213 -3.23D-11 5.57D-11 8.24D-09 47695.5
6.44D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3697 -2575.6723997213 3.64D-12 5.93D-11 8.24D-09 47708.4
6.91D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3698 -2575.6723997213 4.27D-11 3.12D-11 8.24D-09 47721.4
3.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3699 -2575.6723997213 -4.73D-11 1.99D-11 8.24D-09 47734.3
2.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3700 -2575.6723997213 2.64D-11 1.94D-10 8.24D-09 47747.3
2.26D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3701 -2575.6723997213 -4.55D-13 1.70D-10 8.24D-09 47760.2
1.98D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3702 -2575.6723997213 -2.23D-11 1.29D-11 8.24D-09 47773.2
1.33D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3703 -2575.6723997213 2.68D-11 3.10D-11 8.24D-09 47786.2
3.20D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3704 -2575.6723997213 -3.82D-11 2.49D-11 8.24D-09 47799.1
2.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3705 -2575.6723997213 1.73D-11 5.81D-11 8.24D-09 47812.0
6.77D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3706 -2575.6723997213 1.18D-11 4.88D-11 8.24D-09 47824.9
5.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3707 -2575.6723997213 -1.32D-11 5.80D-12 8.24D-09 47837.9
6.04D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3708 -2575.6723997213 -2.27D-12 2.90D-11 8.24D-09 47850.9
3.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3709 -2575.6723997213 4.14D-11 1.71D-10 8.24D-09 47863.8
1.99D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3710 -2575.6723997213 -4.96D-11 1.65D-10 8.24D-09 47876.8
1.92D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3711 -2575.6723997213 7.73D-12 2.04D-11 8.24D-09 47889.7
2.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3712 -2575.6723997213 9.09D-13 6.04D-12 8.24D-09 47902.6
7.02D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3713 -2575.6723997213 5.91D-12 3.88D-11 8.24D-09 47915.6
4.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3714 -2575.6723997213 -1.14D-11 2.50D-10 8.24D-09 47928.7
2.91D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3715 -2575.6723997213 1.05D-11 2.16D-10 8.24D-09 47941.6
2.52D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3716 -2575.6723997213 1.36D-12 5.61D-12 8.24D-09 47954.5
5.72D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3717 -2575.6723997213 -2.14D-11 1.42D-11 8.24D-09 47967.4
1.47D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3718 -2575.6723997213 5.68D-11 4.43D-11 8.24D-09 47980.3
4.84D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3719 -2575.6723997213 -6.64D-11 5.61D-11 8.24D-09 47993.2
6.43D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3720 -2575.6723997213 2.05D-11 2.02D-11 8.24D-09 48006.3
2.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3721 -2575.6723997213 1.50D-11 4.19D-11 8.24D-09 48019.2
4.88D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3722 -2575.6723997213 -5.91D-12 3.22D-11 8.24D-09 48032.2
3.75D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3723 -2575.6723997213 8.64D-12 3.04D-11 8.24D-09 48045.1
3.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3724 -2575.6723997213 -6.37D-12 1.96D-10 8.24D-09 48058.0
2.28D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3725 -2575.6723997213 -1.41D-11 1.70D-10 8.24D-09 48071.0
1.98D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3726 -2575.6723997213 2.18D-11 7.43D-12 8.24D-09 48084.0
7.57D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3727 -2575.6723997213 -2.18D-11 1.78D-11 8.24D-09 48096.9
1.81D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3728 -2575.6723997212 6.37D-11 4.40D-11 8.24D-09 48109.9
4.54D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3729 -2575.6723997213 -8.09D-11 3.79D-11 8.24D-09 48123.0
4.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3730 -2575.6723997213 2.59D-11 8.64D-11 8.24D-09 48136.0
1.01D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3731 -2575.6723997213 3.64D-12 7.20D-11 8.24D-09 48149.0
8.38D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3732 -2575.6723997213 -3.64D-12 5.69D-13 8.24D-09 48162.9
6.61D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3733 -2575.6723997213 0.00D+00 6.24D-12 8.24D-09 48175.9
7.27D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3734 -2575.6723997213 1.18D-11 4.03D-11 8.24D-09 48188.8
4.69D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3735 -2575.6723997213 -4.55D-12 3.47D-11 8.24D-09 48201.8
4.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3736 -2575.6723997213 -1.36D-12 1.61D-12 8.24D-09 48214.7
1.72D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3737 -2575.6723997213 -1.32D-11 6.82D-12 8.24D-09 48227.6
7.75D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3738 -2575.6723997213 1.50D-11 3.99D-11 8.24D-09 48240.7
4.64D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3739 -2575.6723997213 -9.09D-13 3.68D-11 8.24D-09 48253.6
4.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3740 -2575.6723997213 -1.73D-11 2.22D-11 8.24D-09 48266.6
2.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3741 -2575.6723997213 3.05D-11 1.33D-10 8.24D-09 48279.5
1.54D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3742 -2575.6723997213 -1.64D-11 1.26D-10 8.24D-09 48292.4
1.47D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3743 -2575.6723997213 -2.18D-11 1.62D-11 8.24D-09 48305.4
1.82D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3744 -2575.6723997213 1.64D-11 9.59D-12 8.24D-09 48318.4
1.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3745 -2575.6723997213 -1.27D-11 5.73D-11 8.24D-09 48331.4
6.66D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3746 -2575.6723997213 3.73D-11 5.83D-11 8.24D-09 48344.4
6.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3747 -2575.6723997213 -1.32D-11 1.74D-11 8.24D-09 48357.4
1.92D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3748 -2575.6723997213 -3.23D-11 4.03D-11 8.24D-09 48370.4
4.40D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3749 -2575.6723997213 4.82D-11 5.09D-11 8.24D-09 48383.4
5.85D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3750 -2575.6723997213 -4.23D-11 2.06D-11 8.24D-09 48396.4
2.40D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3751 -2575.6723997213 3.27D-11 2.01D-11 8.24D-09 48409.4
2.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3752 -2575.6723997213 -3.00D-11 1.30D-10 8.24D-09 48422.3
1.51D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3753 -2575.6723997213 1.82D-11 1.12D-10 8.24D-09 48435.3
1.31D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3754 -2575.6723997213 -1.82D-12 4.39D-12 8.24D-09 48448.2
4.02D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3755 -2575.6723997213 -1.50D-11 8.83D-12 8.24D-09 48461.2
8.86D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3756 -2575.6723997213 3.27D-11 2.35D-11 8.24D-09 48474.1
2.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3757 -2575.6723997213 -6.05D-11 9.70D-11 8.24D-09 48487.0
1.10D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3758 -2575.6723997213 6.82D-11 1.24D-10 8.24D-09 48500.1
1.43D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3759 -2575.6723997213 -1.86D-11 4.87D-11 8.24D-09 48513.8
5.65D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3760 -2575.6723997213 -1.23D-11 2.14D-12 8.24D-09 48526.7
2.24D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3761 -2575.6723997213 1.05D-11 1.13D-11 8.24D-09 48539.7
1.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3762 -2575.6723997213 -2.18D-11 6.79D-11 8.24D-09 48552.7
7.89D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3763 -2575.6723997213 2.41D-11 6.40D-11 8.24D-09 48565.9
7.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3764 -2575.6723997213 1.32D-11 1.47D-11 8.24D-09 48578.8
1.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3765 -2575.6723997213 -6.05D-11 3.27D-11 8.24D-09 48591.8
3.36D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3766 -2575.6723997213 7.32D-11 2.69D-11 8.24D-09 48604.7
2.87D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3767 -2575.6723997213 -3.73D-11 5.60D-11 8.24D-09 48617.6
6.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3768 -2575.6723997213 -6.37D-12 4.83D-11 8.24D-09 48630.6
5.62D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3769 -2575.6723997213 -1.36D-12 3.64D-12 8.24D-09 48643.5
3.88D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3770 -2575.6723997213 -5.46D-12 1.97D-11 8.24D-09 48656.4
2.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3771 -2575.6723997213 3.32D-11 1.20D-10 8.24D-09 48669.3
1.40D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3772 -2575.6723997213 -2.68D-11 1.12D-10 8.24D-09 48682.2
1.30D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3773 -2575.6723997213 -3.05D-11 2.68D-11 8.24D-09 48695.2
2.88D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3774 -2575.6723997213 6.14D-11 1.69D-11 8.24D-09 48708.2
1.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3775 -2575.6723997213 -2.82D-11 6.51D-13 8.24D-09 48721.2
7.25D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3776 -2575.6723997213 1.27D-11 3.49D-12 8.24D-09 48734.6
4.03D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3777 -2575.6723997213 -4.55D-12 2.18D-11 8.24D-09 48747.8
2.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3778 -2575.6723997213 -1.77D-11 1.41D-10 8.24D-09 48760.7
1.64D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3779 -2575.6723997213 3.41D-11 1.21D-10 8.24D-09 48773.6
1.41D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3780 -2575.6723997213 -2.14D-11 6.69D-12 8.24D-09 48786.6
6.82D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3781 -2575.6723997213 -2.23D-11 1.80D-11 8.24D-09 48799.6
1.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3782 -2575.6723997213 7.32D-11 6.67D-11 8.24D-09 48812.5
7.48D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3783 -2575.6723997213 -7.09D-11 8.72D-11 8.24D-09 48825.5
1.01D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3784 -2575.6723997213 2.14D-11 3.67D-11 8.24D-09 48838.4
4.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3785 -2575.6723997213 1.36D-11 4.27D-12 8.24D-09 48851.3
4.96D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3786 -2575.6723997213 -3.64D-12 2.73D-11 8.24D-09 48865.5
3.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3787 -2575.6723997213 -1.46D-11 1.76D-10 8.24D-09 48878.5
2.05D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3788 -2575.6723997213 5.91D-12 1.53D-10 8.24D-09 48891.4
1.78D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3789 -2575.6723997213 -1.46D-11 4.80D-12 8.24D-09 48904.3
4.92D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3790 -2575.6723997213 3.09D-11 1.35D-11 8.24D-09 48917.3
1.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3791 -2575.6723997213 -4.77D-11 5.52D-11 8.24D-09 48930.3
6.25D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3792 -2575.6723997213 5.32D-11 6.79D-11 8.24D-09 48943.3
7.87D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3793 -2575.6723997213 -3.18D-12 2.46D-11 8.24D-09 48956.3
2.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3794 -2575.6723997213 -2.73D-12 4.13D-12 8.24D-09 48969.2
4.58D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3795 -2575.6723997213 -1.86D-11 2.16D-11 8.24D-09 48982.3
2.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3796 -2575.6723997213 2.32D-11 1.34D-10 8.24D-09 48995.2
1.56D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3797 -2575.6723997213 -1.68D-11 1.21D-10 8.24D-09 49008.2
1.41D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3798 -2575.6723997213 -3.23D-11 2.16D-11 8.24D-09 49021.2
2.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3799 -2575.6723997213 6.82D-11 5.85D-11 8.24D-09 49034.2
6.31D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3800 -2575.6723997213 -8.00D-11 7.04D-11 8.24D-09 49047.1
8.03D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3801 -2575.6723997213 3.41D-11 3.34D-11 8.24D-09 49060.1
3.88D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3802 -2575.6723997213 -9.09D-13 6.78D-12 8.24D-09 49073.1
7.90D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3803 -2575.6723997213 4.09D-12 4.38D-11 8.24D-09 49086.2
5.10D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3804 -2575.6723997213 -8.19D-12 3.93D-11 8.24D-09 49099.2
4.58D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3805 -2575.6723997213 1.36D-12 1.01D-11 8.24D-09 49112.0
1.17D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3806 -2575.6723997213 1.32D-11 6.51D-11 8.24D-09 49124.9
7.59D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3807 -2575.6723997213 -1.23D-11 5.96D-11 8.24D-09 49138.3
6.94D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3808 -2575.6723997213 1.73D-11 1.20D-12 8.24D-09 49151.4
1.24D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3809 -2575.6723997213 -7.73D-12 2.67D-11 8.24D-09 49164.3
3.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3810 -2575.6723997213 5.91D-12 1.71D-10 8.24D-09 49177.2
2.00D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3811 -2575.6723997213 -1.91D-11 1.49D-10 8.24D-09 49190.2
1.74D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3812 -2575.6723997213 3.18D-12 8.72D-12 8.24D-09 49203.2
8.92D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3813 -2575.6723997213 3.09D-11 2.09D-11 8.24D-09 49216.2
2.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3814 -2575.6723997214 -7.14D-11 5.57D-11 8.24D-09 49229.1
5.87D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3815 -2575.6723997213 9.55D-11 5.84D-11 8.24D-09 49242.1
6.55D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3816 -2575.6723997213 -4.59D-11 2.26D-11 8.24D-09 49255.1
2.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3817 -2575.6723997213 -2.27D-12 2.05D-11 8.24D-09 49268.1
2.38D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3818 -2575.6723997213 -1.00D-11 1.32D-10 8.24D-09 49281.0
1.53D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3819 -2575.6723997213 7.28D-12 1.15D-10 8.24D-09 49294.0
1.34D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3820 -2575.6723997213 1.32D-11 6.35D-12 8.24D-09 49307.0
6.50D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3821 -2575.6723997213 -2.86D-11 1.49D-11 8.24D-09 49320.0
1.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3822 -2575.6723997213 6.00D-11 3.56D-11 8.24D-09 49333.0
3.62D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3823 -2575.6723997213 -6.96D-11 2.48D-11 8.24D-09 49346.0
2.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3824 -2575.6723997213 3.23D-11 7.31D-12 8.24D-09 49359.0
8.51D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3825 -2575.6723997213 -6.82D-12 4.73D-11 8.24D-09 49371.9
5.51D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3826 -2575.6723997213 -2.27D-12 4.12D-11 8.24D-09 49385.1
4.80D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3827 -2575.6723997213 -5.46D-12 1.00D-12 8.24D-09 49398.1
1.14D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3828 -2575.6723997213 1.27D-11 8.16D-12 8.24D-09 49411.1
9.49D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3829 -2575.6723997213 -8.64D-12 5.24D-11 8.24D-09 49424.1
6.10D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3830 -2575.6723997213 -2.73D-12 4.63D-11 8.24D-09 49437.1
5.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3831 -2575.6723997213 6.37D-12 4.66D-12 8.24D-09 49450.1
5.17D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3832 -2575.6723997213 8.19D-12 2.11D-11 8.24D-09 49463.0
2.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3833 -2575.6723997213 -3.14D-11 1.30D-10 8.24D-09 49476.0
1.51D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3834 -2575.6723997213 3.18D-11 1.19D-10 8.24D-09 49488.9
1.39D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3835 -2575.6723997213 2.05D-11 2.59D-11 8.24D-09 49501.8
2.77D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3836 -2575.6723997213 -3.46D-11 2.07D-11 8.24D-09 49514.8
2.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3837 -2575.6723997213 1.46D-11 1.48D-10 8.24D-09 49527.8
1.73D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3838 -2575.6723997213 -2.36D-11 1.28D-10 8.24D-09 49540.8
1.49D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3839 -2575.6723997213 -5.00D-12 5.41D-12 8.24D-09 49553.8
5.51D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3840 -2575.6723997213 2.91D-11 1.31D-11 8.24D-09 49566.7
1.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3841 -2575.6723997213 -3.55D-11 3.37D-11 8.24D-09 49579.7
3.52D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3842 -2575.6723997213 4.82D-11 3.35D-11 8.24D-09 49592.7
3.72D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3843 -2575.6723997213 -2.46D-11 8.13D-11 8.24D-09 49605.6
9.46D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3844 -2575.6723997213 8.19D-12 6.67D-11 8.24D-09 49618.6
7.75D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3845 -2575.6723997213 -1.09D-11 2.20D-12 8.24D-09 49631.6
2.53D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3846 -2575.6723997213 1.36D-12 2.05D-11 8.24D-09 49644.6
2.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3847 -2575.6723997213 1.09D-11 1.32D-10 8.24D-09 49657.5
1.54D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3848 -2575.6723997213 -1.27D-11 1.16D-10 8.24D-09 49670.4
1.35D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3849 -2575.6723997213 6.37D-12 7.16D-12 8.24D-09 49683.4
7.17D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3850 -2575.6723997213 3.00D-11 1.60D-11 8.24D-09 49696.4
1.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3851 -2575.6723997213 -5.87D-11 4.36D-11 8.24D-09 49709.4
4.44D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3852 -2575.6723997213 6.73D-11 3.14D-11 8.24D-09 49722.4
3.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3853 -2575.6723997213 -4.37D-11 6.37D-11 8.24D-09 49735.3
7.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3854 -2575.6723997213 -2.73D-12 5.34D-11 8.24D-09 49751.2
6.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3855 -2575.6723997213 2.73D-12 2.74D-12 8.24D-09 49764.2
3.18D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3856 -2575.6723997213 -3.64D-12 1.91D-11 8.24D-09 49777.1
2.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3857 -2575.6723997213 1.27D-11 1.24D-10 8.24D-09 49790.2
1.44D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3858 -2575.6723997213 -9.09D-13 1.07D-10 8.24D-09 49803.1
1.25D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3859 -2575.6723997213 -5.00D-12 1.67D-12 8.24D-09 49816.1
1.73D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3860 -2575.6723997213 -7.73D-12 6.00D-12 8.24D-09 49829.1
6.67D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3861 -2575.6723997213 -8.64D-12 3.17D-11 8.24D-09 49842.1
3.66D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3862 -2575.6723997213 4.50D-11 1.98D-10 8.24D-09 49855.1
2.30D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3863 -2575.6723997213 -2.91D-11 1.79D-10 8.24D-09 49868.0
2.08D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3864 -2575.6723997214 -4.37D-11 3.10D-11 8.24D-09 49881.1
3.27D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3865 -2575.6723997213 7.78D-11 2.06D-11 8.24D-09 49894.1
2.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3866 -2575.6723997213 -4.00D-11 2.50D-12 8.24D-09 49907.1
2.91D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3867 -2575.6723997213 6.37D-12 1.61D-11 8.24D-09 49920.0
1.87D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3868 -2575.6723997213 4.55D-12 1.04D-10 8.24D-09 49933.0
1.21D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3869 -2575.6723997213 -1.41D-11 8.99D-11 8.24D-09 49946.0
1.05D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3870 -2575.6723997213 5.00D-12 2.99D-12 8.24D-09 49959.0
3.40D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3871 -2575.6723997213 -2.27D-12 2.12D-11 8.24D-09 49972.0
2.47D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3872 -2575.6723997213 -6.82D-12 1.36D-10 8.24D-09 49985.0
1.58D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3873 -2575.6723997213 2.27D-11 1.18D-10 8.24D-09 49998.1
1.38D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3874 -2575.6723997213 1.00D-11 9.80D-12 8.24D-09 50011.0
1.00D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3875 -2575.6723997213 -2.96D-11 2.40D-11 8.24D-09 50024.5
2.48D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3876 -2575.6723997213 3.14D-11 2.04D-11 8.24D-09 50037.5
2.21D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3877 -2575.6723997213 -2.00D-11 5.16D-11 8.24D-09 50050.4
6.01D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3878 -2575.6723997213 -7.28D-12 4.77D-11 8.24D-09 50063.3
5.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3879 -2575.6723997213 2.00D-11 1.90D-11 8.24D-09 50076.3
1.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3880 -2575.6723997213 -1.18D-11 2.16D-11 8.24D-09 50089.3
2.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3881 -2575.6723997213 -2.59D-11 7.65D-11 8.24D-09 50103.1
8.90D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3882 -2575.6723997213 3.91D-11 6.98D-11 8.24D-09 50116.0
8.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3883 -2575.6723997213 5.00D-12 1.32D-11 8.24D-09 50129.0
1.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3884 -2575.6723997213 -5.73D-11 3.20D-11 8.24D-09 50141.9
3.36D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3885 -2575.6723997213 7.32D-11 3.28D-11 8.24D-09 50155.0
3.66D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3886 -2575.6723997213 -2.91D-11 7.97D-11 8.24D-09 50167.9
9.27D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3887 -2575.6723997213 -1.09D-11 6.40D-11 8.24D-09 50180.9
7.44D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3888 -2575.6723997213 9.55D-12 4.04D-12 8.24D-09 50193.9
4.67D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3889 -2575.6723997213 -1.36D-12 1.63D-11 8.24D-09 50206.8
1.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3890 -2575.6723997213 -4.55D-12 1.03D-10 8.24D-09 50219.8
1.21D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3891 -2575.6723997213 -1.00D-11 9.08D-11 8.24D-09 50232.8
1.06D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3892 -2575.6723997213 -2.14D-11 9.72D-12 8.24D-09 50245.7
1.00D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3893 -2575.6723997213 6.32D-11 2.51D-11 8.24D-09 50258.6
2.65D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3894 -2575.6723997213 -4.46D-11 2.63D-11 8.24D-09 50271.5
2.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3895 -2575.6723997213 -3.64D-12 8.49D-11 8.24D-09 50284.5
9.89D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3896 -2575.6723997213 1.91D-11 7.54D-11 8.24D-09 50297.5
8.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3897 -2575.6723997213 -5.00D-12 3.42D-12 8.24D-09 50310.5
3.49D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3898 -2575.6723997213 -2.73D-11 1.96D-11 8.24D-09 50323.5
2.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3899 -2575.6723997213 4.00D-11 1.17D-10 8.24D-09 50336.5
1.36D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3900 -2575.6723997213 -1.86D-11 1.09D-10 8.24D-09 50349.5
1.27D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3901 -2575.6723997213 -1.18D-11 3.26D-11 8.24D-09 50362.4
3.55D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3902 -2575.6723997213 4.00D-11 2.02D-11 8.24D-09 50375.4
2.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3903 -2575.6723997213 -3.09D-11 1.67D-11 8.24D-09 50388.4
1.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3904 -2575.6723997213 5.91D-12 1.08D-10 8.24D-09 50401.4
1.26D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3905 -2575.6723997213 -5.46D-12 9.40D-11 8.24D-09 50414.4
1.09D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3906 -2575.6723997213 -5.91D-12 1.67D-12 8.24D-09 50427.3
1.79D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3907 -2575.6723997213 3.64D-12 6.26D-12 8.24D-09 50440.3
7.08D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3908 -2575.6723997213 1.09D-11 3.58D-11 8.24D-09 50453.2
4.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3909 -2575.6723997213 -2.18D-11 2.27D-10 8.24D-09 50466.1
2.65D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3910 -2575.6723997213 2.09D-11 2.01D-10 8.24D-09 50479.1
2.34D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3911 -2575.6723997213 2.36D-11 2.50D-11 8.24D-09 50492.1
2.61D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3912 -2575.6723997213 -5.73D-11 1.66D-11 8.24D-09 50505.1
1.71D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3913 -2575.6723997213 4.41D-11 6.18D-12 8.24D-09 50518.1
7.19D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3914 -2575.6723997213 -1.18D-11 3.97D-11 8.24D-09 50531.2
4.63D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3915 -2575.6723997213 -2.73D-12 3.01D-11 8.24D-09 50544.1
3.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3916 -2575.6723997213 -4.09D-12 3.21D-11 8.24D-09 50557.1
3.74D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3917 -2575.6723997213 2.09D-11 2.07D-10 8.24D-09 50570.1
2.41D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3918 -2575.6723997213 -2.27D-11 1.80D-10 8.24D-09 50583.1
2.09D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3919 -2575.6723997213 -1.50D-11 7.69D-12 8.24D-09 50596.0
7.86D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3920 -2575.6723997213 4.14D-11 1.93D-11 8.24D-09 50609.0
2.00D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3921 -2575.6723997214 -7.69D-11 6.08D-11 8.24D-09 50621.9
6.65D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3922 -2575.6723997213 1.00D-10 7.63D-11 8.24D-09 50634.9
8.76D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3923 -2575.6723997213 -4.05D-11 3.37D-11 8.24D-09 50647.9
3.93D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3924 -2575.6723997213 2.27D-12 6.34D-12 8.24D-09 50660.8
7.33D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3925 -2575.6723997213 -5.91D-12 3.99D-11 8.24D-09 50673.8
4.65D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3926 -2575.6723997213 -1.46D-11 3.15D-11 8.24D-09 50686.8
3.67D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3927 -2575.6723997213 1.18D-11 2.23D-11 8.24D-09 50703.2
2.58D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3928 -2575.6723997213 -4.55D-13 1.41D-10 8.24D-09 50716.2
1.64D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3929 -2575.6723997213 2.23D-11 1.24D-10 8.24D-09 50729.2
1.44D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3930 -2575.6723997213 1.50D-11 1.68D-11 8.24D-09 50742.1
1.75D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3931 -2575.6723997213 -5.46D-11 4.76D-11 8.24D-09 50755.1
5.13D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3932 -2575.6723997213 5.37D-11 5.76D-11 8.24D-09 50768.1
6.57D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3933 -2575.6723997213 -2.73D-11 2.52D-11 8.24D-09 50781.1
2.93D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3934 -2575.6723997213 -1.55D-11 1.12D-11 8.24D-09 50794.1
1.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3935 -2575.6723997213 6.37D-12 7.22D-11 8.24D-09 50808.6
8.41D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3936 -2575.6723997213 -4.55D-13 6.28D-11 8.24D-09 50821.6
7.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3937 -2575.6723997213 1.36D-12 9.59D-13 8.24D-09 50834.5
1.09D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3938 -2575.6723997213 1.46D-11 4.48D-12 8.24D-09 50847.5
5.19D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3939 -2575.6723997213 -1.27D-11 2.84D-11 8.24D-09 50860.5
3.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3940 -2575.6723997213 -1.46D-11 1.83D-10 8.24D-09 50873.6
2.13D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3941 -2575.6723997213 1.64D-11 1.59D-10 8.24D-09 50886.6
1.85D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3942 -2575.6723997213 -4.09D-12 6.78D-12 8.24D-09 50899.6
6.93D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3943 -2575.6723997213 -2.73D-11 1.62D-11 8.24D-09 50912.6
1.66D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3944 -2575.6723997213 8.23D-11 4.24D-11 8.24D-09 50925.6
4.45D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3945 -2575.6723997214 -9.46D-11 4.40D-11 8.24D-09 50938.6
4.91D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3946 -2575.6723997213 3.05D-11 1.03D-10 8.24D-09 50951.5
1.20D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3947 -2575.6723997213 1.32D-11 8.52D-11 8.24D-09 50964.4
9.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3948 -2575.6723997213 -4.09D-12 2.33D-12 8.24D-09 50977.4
2.53D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3949 -2575.6723997213 -9.09D-12 6.62D-12 8.24D-09 50990.4
7.29D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3950 -2575.6723997213 2.59D-11 3.34D-11 8.24D-09 51003.4
3.85D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3951 -2575.6723997214 -6.55D-11 2.06D-10 8.24D-09 51016.9
2.40D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3952 -2575.6723997213 6.00D-11 1.89D-10 8.24D-09 51029.9
2.20D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3953 -2575.6723997213 -1.27D-11 1.36D-11 8.24D-09 51042.8
1.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3954 -2575.6723997213 -3.18D-12 7.64D-12 8.24D-09 51055.8
8.84D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3955 -2575.6723997213 -9.09D-13 4.82D-11 8.24D-09 51068.8
5.61D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3956 -2575.6723997213 5.91D-12 4.43D-11 8.24D-09 51082.1
5.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3957 -2575.6723997213 -2.73D-12 5.58D-12 8.24D-09 51095.2
5.75D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3958 -2575.6723997213 -7.28D-12 1.54D-11 8.24D-09 51108.2
1.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3959 -2575.6723997213 5.41D-11 6.21D-11 8.24D-09 51121.2
7.02D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3960 -2575.6723997213 -6.05D-11 8.09D-11 8.24D-09 51134.2
9.37D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3961 -2575.6723997213 -5.00D-12 3.35D-11 8.24D-09 51147.2
3.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3962 -2575.6723997213 2.05D-11 4.88D-12 8.24D-09 51160.2
5.45D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3963 -2575.6723997213 -1.27D-11 2.64D-11 8.24D-09 51173.8
3.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3964 -2575.6723997213 3.18D-11 1.65D-10 8.24D-09 51186.8
1.93D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3965 -2575.6723997213 -2.50D-11 1.48D-10 8.24D-09 51199.8
1.73D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3966 -2575.6723997214 -2.86D-11 2.38D-11 8.24D-09 51212.8
2.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3967 -2575.6723997213 4.82D-11 1.89D-11 8.24D-09 51225.8
1.99D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3968 -2575.6723997213 -2.86D-11 1.06D-10 8.24D-09 51238.7
1.23D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3969 -2575.6723997213 4.09D-12 9.12D-11 8.24D-09 51251.7
1.06D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3970 -2575.6723997213 1.73D-11 7.62D-12 8.24D-09 51264.7
7.78D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3971 -2575.6723997213 -2.73D-11 1.94D-11 8.24D-09 51277.7
2.02D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3972 -2575.6723997213 6.37D-11 6.36D-11 8.24D-09 51290.7
7.00D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3973 -2575.6723997213 -7.23D-11 8.21D-11 8.24D-09 51304.4
9.45D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3974 -2575.6723997213 3.64D-11 3.64D-11 8.24D-09 51317.4
4.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3975 -2575.6723997213 -2.00D-11 7.46D-12 8.24D-09 51330.5
8.69D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3976 -2575.6723997213 9.09D-12 4.82D-11 8.24D-09 51343.6
5.61D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3977 -2575.6723997213 -6.82D-12 4.29D-11 8.24D-09 51356.5
4.99D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3978 -2575.6723997213 1.05D-11 1.06D-12 8.24D-09 51369.5
1.22D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3979 -2575.6723997213 1.36D-12 1.54D-12 8.24D-09 51382.5
1.72D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3980 -2575.6723997213 -7.28D-12 8.24D-12 8.24D-09 51395.4
9.52D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3981 -2575.6723997213 -1.14D-11 5.15D-11 8.24D-09 51408.4
5.99D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3982 -2575.6723997213 1.59D-11 4.59D-11 8.24D-09 51421.3
5.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3983 -2575.6723997213 8.19D-12 8.00D-12 8.24D-09 51434.3
8.48D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3984 -2575.6723997213 -3.00D-11 2.57D-11 8.24D-09 51447.3
2.85D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3985 -2575.6723997213 7.82D-11 1.34D-10 8.24D-09 51460.3
1.54D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3986 -2575.6723997213 -8.00D-11 1.46D-10 8.24D-09 51473.3
1.70D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3987 -2575.6723997213 3.00D-11 3.68D-11 8.24D-09 51486.2
4.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3988 -2575.6723997213 1.82D-12 1.65D-12 8.24D-09 51500.0
1.72D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3989 -2575.6723997213 -1.77D-11 6.60D-12 8.24D-09 51513.0
7.44D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3990 -2575.6723997213 -7.28D-12 3.73D-11 8.24D-09 51526.0
4.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3991 -2575.6723997213 -5.46D-12 2.36D-10 8.24D-09 51539.0
2.74D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3992 -2575.6723997213 3.41D-11 2.10D-10 8.24D-09 51552.1
2.44D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3993 -2575.6723997213 3.18D-12 2.75D-11 8.24D-09 51565.0
2.86D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3994 -2575.6723997213 -3.27D-11 1.90D-11 8.24D-09 51578.0
1.96D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3995 -2575.6723997213 1.77D-11 4.34D-12 8.24D-09 51590.9
5.00D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3996 -2575.6723997213 -4.09D-12 2.71D-11 8.24D-09 51603.9
3.15D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3997 -2575.6723997213 1.09D-11 1.74D-10 8.24D-09 51617.0
2.03D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3998 -2575.6723997213 -1.18D-11 1.53D-10 8.24D-09 51630.1
1.78D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 3999 -2575.6723997214 -2.50D-11 9.27D-12 8.24D-09 51643.1
9.54D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4000 -2575.6723997213 4.64D-11 2.14D-11 8.24D-09 51656.1
2.18D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4001 -2575.6723997213 -3.23D-11 1.44D-11 8.24D-09 51669.2
1.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4002 -2575.6723997213 7.73D-12 5.88D-12 8.24D-09 51682.1
6.71D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4003 -2575.6723997213 2.41D-11 3.49D-11 8.24D-09 51695.1
4.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4004 -2575.6723997213 -3.00D-11 2.23D-10 8.24D-09 51708.0
2.59D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4005 -2575.6723997213 2.46D-11 1.96D-10 8.24D-09 51720.9
2.28D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4006 -2575.6723997213 1.14D-11 1.93D-11 8.24D-09 51733.8
1.99D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4007 -2575.6723997214 -7.91D-11 4.67D-11 8.24D-09 51746.8
4.83D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4008 -2575.6723997213 9.28D-11 4.19D-11 8.24D-09 51759.8
4.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4009 -2575.6723997213 -3.05D-11 9.80D-11 8.24D-09 51772.8
1.14D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4010 -2575.6723997214 -3.55D-11 8.22D-11 8.24D-09 51785.8
9.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4011 -2575.6723997213 1.73D-11 3.29D-13 8.24D-09 51798.8
3.80D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4012 -2575.6723997213 1.86D-11 1.25D-12 8.24D-09 51811.8
1.45D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4013 -2575.6723997213 -8.64D-12 7.93D-12 8.24D-09 51824.8
9.23D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4014 -2575.6723997213 -1.36D-12 5.11D-11 8.24D-09 51837.8
5.96D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4015 -2575.6723997213 -2.32D-11 4.76D-11 8.24D-09 51850.8
5.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4016 -2575.6723997213 2.64D-11 1.73D-12 8.24D-09 51863.9
1.78D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4017 -2575.6723997213 -1.41D-11 2.80D-11 8.24D-09 51877.0
3.25D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4018 -2575.6723997213 2.77D-11 1.79D-10 8.24D-09 51890.0
2.08D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4019 -2575.6723997213 -8.64D-12 1.57D-10 8.24D-09 51903.0
1.83D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4020 -2575.6723997213 -2.77D-11 1.34D-11 8.24D-09 51916.0
1.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4021 -2575.6723997213 7.14D-11 3.54D-11 8.24D-09 51929.0
3.76D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4022 -2575.6723997213 -6.73D-11 3.96D-11 8.24D-09 51942.0
4.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4023 -2575.6723997213 -1.82D-12 8.94D-11 8.24D-09 51955.0
1.04D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4024 -2575.6723997213 3.27D-11 6.99D-11 8.24D-09 51968.9
8.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4025 -2575.6723997213 -1.36D-11 5.68D-13 8.24D-09 51981.8
5.77D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4026 -2575.6723997213 1.36D-12 1.24D-11 8.24D-09 51994.8
1.45D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4027 -2575.6723997213 -1.64D-11 8.01D-11 8.24D-09 52007.8
9.34D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4028 -2575.6723997213 2.59D-11 7.01D-11 8.24D-09 52020.9
8.17D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4029 -2575.6723997213 -1.77D-11 2.04D-12 8.24D-09 52033.9
2.15D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4030 -2575.6723997213 9.55D-12 4.73D-12 8.24D-09 52047.0
4.96D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4031 -2575.6723997213 -2.77D-11 1.68D-11 8.24D-09 52060.0
1.87D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4032 -2575.6723997213 3.27D-11 9.01D-11 8.24D-09 52073.0
1.04D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4033 -2575.6723997214 -3.46D-11 9.48D-11 8.24D-09 52086.0
1.10D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4034 -2575.6723997213 7.73D-12 2.46D-11 8.24D-09 52099.0
2.82D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4035 -2575.6723997213 5.46D-12 2.95D-11 8.24D-09 52112.1
3.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4036 -2575.6723997214 -1.32D-11 1.89D-10 8.24D-09 52125.1
2.20D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4037 -2575.6723997213 3.37D-11 1.65D-10 8.24D-09 52138.1
1.92D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4038 -2575.6723997213 5.46D-12 1.25D-11 8.24D-09 52151.2
1.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4039 -2575.6723997214 -6.64D-11 3.02D-11 8.24D-09 52164.2
3.11D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4040 -2575.6723997213 6.00D-11 2.52D-11 8.24D-09 52177.2
2.71D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4041 -2575.6723997213 -1.50D-11 5.49D-11 8.24D-09 52190.1
6.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4042 -2575.6723997213 -1.36D-12 4.85D-11 8.24D-09 52203.1
5.65D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4043 -2575.6723997213 5.46D-12 2.25D-12 8.24D-09 52216.1
2.36D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4044 -2575.6723997213 4.55D-13 7.32D-12 8.24D-09 52229.2
8.16D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4045 -2575.6723997213 1.14D-11 3.92D-11 8.24D-09 52242.2
4.53D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4046 -2575.6723997214 -3.64D-11 4.51D-11 8.24D-09 52255.2
5.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4047 -2575.6723997214 -6.37D-12 2.25D-11 8.24D-09 52268.2
2.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4048 -2575.6723997213 5.14D-11 5.99D-11 8.24D-09 52281.2
6.74D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4049 -2575.6723997213 -3.77D-11 7.62D-11 8.24D-09 52294.3
8.82D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4050 -2575.6723997213 2.36D-11 2.89D-11 8.24D-09 52307.3
3.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4051 -2575.6723997213 1.82D-12 1.27D-11 8.24D-09 52320.4
1.47D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4052 -2575.6723997213 -2.27D-12 8.11D-11 8.24D-09 52333.4
9.45D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4053 -2575.6723997213 -5.46D-12 7.26D-11 8.24D-09 52346.4
8.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4054 -2575.6723997213 1.82D-12 6.85D-12 8.24D-09 52359.3
7.22D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4055 -2575.6723997213 2.91D-11 1.59D-11 8.24D-09 52373.2
1.66D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4056 -2575.6723997214 -6.23D-11 5.57D-11 8.24D-09 52386.2
6.19D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4057 -2575.6723997213 6.73D-11 7.30D-11 8.24D-09 52399.2
8.42D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4058 -2575.6723997213 -5.23D-11 3.16D-11 8.24D-09 52412.2
3.67D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4059 -2575.6723997213 2.36D-11 5.35D-12 8.24D-09 52425.3
6.23D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4060 -2575.6723997213 -3.18D-12 3.45D-11 8.24D-09 52438.3
4.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4061 -2575.6723997213 -6.82D-12 2.23D-10 8.24D-09 52451.2
2.59D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4062 -2575.6723997213 1.27D-11 1.94D-10 8.24D-09 52464.3
2.26D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4063 -2575.6723997213 -1.27D-11 3.39D-12 8.24D-09 52477.3
3.46D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4064 -2575.6723997213 -1.77D-11 8.65D-12 8.24D-09 52490.3
9.01D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4065 -2575.6723997213 3.64D-11 2.85D-11 8.24D-09 52503.4
3.14D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4066 -2575.6723997213 -2.41D-11 3.73D-11 8.24D-09 52516.3
4.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4067 -2575.6723997213 -1.82D-12 5.86D-11 8.24D-09 52529.3
6.78D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4068 -2575.6723997213 1.14D-11 4.22D-11 8.24D-09 52542.3
4.87D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4069 -2575.6723997213 -4.55D-13 4.21D-12 8.24D-09 52555.3
4.89D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4070 -2575.6723997213 0.00D+00 2.67D-11 8.24D-09 52568.4
3.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4071 -2575.6723997213 1.36D-12 1.72D-10 8.24D-09 52581.4
2.01D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4072 -2575.6723997213 -2.14D-11 1.50D-10 8.24D-09 52594.4
1.74D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4073 -2575.6723997213 1.36D-11 4.91D-12 8.24D-09 52607.6
5.01D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4074 -2575.6723997213 9.09D-12 1.17D-11 8.24D-09 52620.5
1.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4075 -2575.6723997213 -2.18D-11 2.78D-11 8.24D-09 52633.5
2.83D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4076 -2575.6723997213 3.87D-11 1.94D-11 8.24D-09 52646.5
1.98D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4077 -2575.6723997213 -1.86D-11 5.46D-12 8.24D-09 52659.6
6.35D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4078 -2575.6723997213 1.50D-11 3.51D-11 8.24D-09 52672.6
4.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4079 -2575.6723997213 -3.32D-11 2.27D-10 8.24D-09 52686.5
2.64D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4080 -2575.6723997213 9.09D-12 1.98D-10 8.24D-09 52699.5
2.30D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4081 -2575.6723997213 2.73D-12 4.23D-12 8.24D-09 52712.5
4.32D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4082 -2575.6723997213 1.09D-11 1.13D-11 8.24D-09 52725.5
1.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4083 -2575.6723997214 -4.91D-11 4.19D-11 8.24D-09 52738.6
4.69D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4084 -2575.6723997213 4.77D-11 5.40D-11 8.24D-09 52751.5
6.25D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4085 -2575.6723997213 -1.77D-11 1.91D-11 8.24D-09 52764.6
2.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4086 -2575.6723997213 7.28D-12 2.70D-11 8.24D-09 52777.6
3.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4087 -2575.6723997213 -3.18D-12 1.74D-10 8.24D-09 52791.2
2.02D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4088 -2575.6723997213 2.73D-12 1.51D-10 8.24D-09 52804.3
1.76D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4089 -2575.6723997213 7.73D-12 6.90D-12 8.24D-09 52817.3
7.06D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4090 -2575.6723997214 -3.00D-11 1.68D-11 8.24D-09 52830.2
1.72D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4091 -2575.6723997213 7.91D-11 4.78D-11 8.24D-09 52843.2
5.13D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4092 -2575.6723997213 -6.68D-11 5.61D-11 8.24D-09 52856.1
6.38D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4093 -2575.6723997213 6.82D-12 2.73D-11 8.24D-09 52869.2
3.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4094 -2575.6723997213 4.09D-12 1.17D-11 8.24D-09 52882.2
1.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4095 -2575.6723997213 -5.46D-12 7.56D-11 8.24D-09 52895.2
8.81D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4096 -2575.6723997213 4.55D-12 6.49D-11 8.24D-09 52908.3
7.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4097 -2575.6723997213 5.91D-12 1.47D-12 8.24D-09 52921.2
1.66D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4098 -2575.6723997213 -6.37D-12 5.27D-12 8.24D-09 52934.3
6.07D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4099 -2575.6723997213 1.36D-12 3.25D-11 8.24D-09 52947.4
3.77D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4100 -2575.6723997213 -3.18D-12 2.08D-10 8.24D-09 52963.7
2.43D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4101 -2575.6723997213 1.86D-11 1.82D-10 8.24D-09 52976.7
2.12D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4102 -2575.6723997213 -1.09D-11 1.29D-11 8.24D-09 52989.7
1.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4103 -2575.6723997214 -3.27D-11 3.10D-11 8.24D-09 53002.7
3.18D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4104 -2575.6723997213 6.37D-11 2.44D-11 8.24D-09 53015.7
2.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4105 -2575.6723997213 -4.27D-11 5.01D-11 8.24D-09 53028.8
5.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4106 -2575.6723997213 -8.64D-12 4.26D-11 8.24D-09 53041.8
4.96D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4107 -2575.6723997213 2.50D-11 4.53D-12 8.24D-09 53054.9
5.20D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4108 -2575.6723997213 -1.32D-11 2.78D-11 8.24D-09 53067.9
3.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4109 -2575.6723997213 -7.28D-12 1.78D-10 8.24D-09 53080.9
2.07D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4110 -2575.6723997213 1.86D-11 1.56D-10 8.24D-09 53093.9
1.82D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4111 -2575.6723997213 1.36D-11 1.16D-11 8.24D-09 53106.9
1.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4112 -2575.6723997214 -5.14D-11 2.73D-11 8.24D-09 53119.8
2.80D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4113 -2575.6723997213 4.18D-11 2.11D-11 8.24D-09 53132.9
2.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4114 -2575.6723997213 2.27D-12 3.87D-11 8.24D-09 53146.0
4.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4115 -2575.6723997213 -5.00D-12 2.50D-10 8.24D-09 53158.9
2.91D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4116 -2575.6723997213 -1.36D-12 2.16D-10 8.24D-09 53171.9
2.52D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4117 -2575.6723997213 -1.68D-11 5.54D-13 8.24D-09 53184.9
5.89D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4118 -2575.6723997213 1.68D-11 1.13D-12 8.24D-09 53198.0
1.16D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4119 -2575.6723997213 9.55D-12 3.17D-12 8.24D-09 53210.9
3.38D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4120 -2575.6723997213 -2.32D-11 1.32D-11 8.24D-09 53224.0
1.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4121 -2575.6723997213 3.09D-11 7.71D-11 8.24D-09 53237.0
8.95D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4122 -2575.6723997213 -2.82D-11 7.55D-11 8.24D-09 53250.1
8.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4123 -2575.6723997213 -1.09D-11 2.85D-11 8.24D-09 53263.2
3.16D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4124 -2575.6723997213 3.05D-11 1.62D-11 8.24D-09 53276.1
1.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4125 -2575.6723997213 -2.14D-11 1.47D-10 8.24D-09 53289.2
1.71D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4126 -2575.6723997213 8.64D-12 1.25D-10 8.24D-09 53303.5
1.46D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4127 -2575.6723997213 1.36D-12 5.73D-12 8.24D-09 53317.1
5.84D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4128 -2575.6723997213 -1.68D-11 1.81D-11 8.24D-09 53330.1
1.96D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4129 -2575.6723997213 6.28D-11 8.37D-11 8.24D-09 53343.1
9.57D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4130 -2575.6723997214 -7.69D-11 9.94D-11 8.24D-09 53356.0
1.15D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4131 -2575.6723997213 1.36D-11 3.02D-11 8.24D-09 53369.1
3.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4132 -2575.6723997213 1.77D-11 1.54D-11 8.24D-09 53382.0
1.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4133 -2575.6723997213 -4.55D-12 9.91D-11 8.24D-09 53395.1
1.15D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4134 -2575.6723997214 -2.23D-11 8.65D-11 8.24D-09 53408.1
1.01D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4135 -2575.6723997213 1.27D-11 4.97D-12 8.24D-09 53421.1
5.06D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4136 -2575.6723997213 2.64D-11 1.25D-11 8.24D-09 53434.3
1.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4137 -2575.6723997214 -4.77D-11 3.84D-11 8.24D-09 53447.3
4.18D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4138 -2575.6723997213 5.28D-11 4.79D-11 8.24D-09 53460.3
5.49D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4139 -2575.6723997213 -1.68D-11 2.31D-11 8.24D-09 53473.2
2.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4140 -2575.6723997213 -4.55D-12 7.85D-12 8.24D-09 53486.3
9.15D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4141 -2575.6723997213 4.55D-12 5.07D-11 8.24D-09 53499.3
5.91D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4142 -2575.6723997213 -6.82D-12 4.32D-11 8.24D-09 53512.3
5.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4143 -2575.6723997213 -4.09D-12 5.35D-12 8.24D-09 53525.3
6.23D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4144 -2575.6723997213 2.09D-11 3.44D-11 8.24D-09 53538.3
4.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4145 -2575.6723997213 -1.14D-11 2.23D-10 8.24D-09 53551.3
2.59D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4146 -2575.6723997213 -7.28D-12 1.93D-10 8.24D-09 53564.4
2.25D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4147 -2575.6723997213 -4.55D-13 3.23D-12 8.24D-09 53577.4
3.29D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4148 -2575.6723997214 -1.68D-11 7.70D-12 8.24D-09 53590.4
7.85D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4149 -2575.6723997213 3.32D-11 1.87D-11 8.24D-09 53603.4
1.91D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4150 -2575.6723997214 -6.37D-11 5.01D-11 8.24D-09 53616.5
5.29D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4151 -2575.6723997213 1.03D-10 5.37D-11 8.24D-09 53629.6
6.03D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4152 -2575.6723997213 -5.82D-11 2.26D-11 8.24D-09 53642.5
2.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4153 -2575.6723997213 9.09D-13 8.38D-12 8.24D-09 53655.6
9.33D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4154 -2575.6723997213 2.50D-11 4.48D-11 8.24D-09 53668.7
5.22D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4155 -2575.6723997213 -2.46D-11 3.53D-11 8.24D-09 53681.7
4.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4156 -2575.6723997213 1.73D-11 2.62D-11 8.24D-09 53694.6
3.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4157 -2575.6723997213 -2.59D-11 1.69D-10 8.24D-09 53707.7
1.96D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4158 -2575.6723997213 3.09D-11 1.46D-10 8.24D-09 53720.7
1.70D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4159 -2575.6723997213 -1.86D-11 8.60D-12 8.24D-09 53733.6
8.75D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4160 -2575.6723997214 -2.55D-11 2.05D-11 8.24D-09 53746.6
2.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4161 -2575.6723997213 8.96D-11 4.87D-11 8.24D-09 53759.5
4.96D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4162 -2575.6723997214 -1.01D-10 3.44D-11 8.24D-09 53772.6
3.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4163 -2575.6723997213 2.96D-11 3.27D-13 8.24D-09 53785.7
3.68D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4164 -2575.6723997213 1.36D-12 1.86D-12 8.24D-09 53798.7
2.17D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4165 -2575.6723997213 1.77D-11 1.20D-11 8.24D-09 53811.7
1.40D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4166 -2575.6723997213 -1.41D-11 7.78D-11 8.24D-09 53824.8
9.06D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4167 -2575.6723997213 4.55D-13 6.59D-11 8.24D-09 53837.8
7.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4168 -2575.6723997213 3.18D-12 5.09D-13 8.24D-09 53850.8
5.84D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4169 -2575.6723997213 2.14D-11 1.41D-11 8.24D-09 53863.9
1.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4170 -2575.6723997213 -1.50D-11 9.09D-11 8.24D-09 53876.8
1.06D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4171 -2575.6723997213 9.09D-13 7.83D-11 8.24D-09 53889.8
9.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4172 -2575.6723997213 -3.18D-12 1.46D-12 8.24D-09 53902.8
1.62D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4173 -2575.6723997213 -4.55D-13 5.68D-12 8.24D-09 53915.9
6.50D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4174 -2575.6723997213 1.36D-12 3.43D-11 8.24D-09 53928.9
3.98D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4175 -2575.6723997213 1.18D-11 2.19D-10 8.24D-09 53941.8
2.55D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4176 -2575.6723997213 -1.36D-11 1.93D-10 8.24D-09 53954.7
2.24D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4177 -2575.6723997214 -3.73D-11 1.72D-11 8.24D-09 53967.7
1.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4178 -2575.6723997213 8.69D-11 4.44D-11 8.24D-09 53980.8
4.69D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4179 -2575.6723997214 -7.59D-11 4.74D-11 8.24D-09 53993.7
5.33D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4180 -2575.6723997213 8.64D-12 1.12D-10 8.24D-09 54006.8
1.30D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4181 -2575.6723997213 3.05D-11 9.04D-11 8.24D-09 54019.8
1.05D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4182 -2575.6723997213 -2.18D-11 1.68D-12 8.24D-09 54033.0
1.86D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4183 -2575.6723997213 6.37D-12 4.16D-12 8.24D-09 54046.1
4.59D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4184 -2575.6723997213 -7.73D-12 2.10D-11 8.24D-09 54059.1
2.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4185 -2575.6723997213 2.27D-11 1.29D-10 8.24D-09 54072.1
1.50D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4186 -2575.6723997213 -4.55D-13 1.17D-10 8.24D-09 54085.1
1.37D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4187 -2575.6723997214 -3.77D-11 2.47D-11 8.24D-09 54098.1
2.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4188 -2575.6723997213 4.64D-11 1.50D-11 8.24D-09 54111.1
1.55D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4189 -2575.6723997213 -2.73D-11 9.46D-11 8.24D-09 54124.2
1.10D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4190 -2575.6723997213 0.00D+00 8.25D-11 8.24D-09 54137.2
9.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4191 -2575.6723997213 6.37D-12 1.23D-12 8.24D-09 54150.2
1.39D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4192 -2575.6723997213 -1.82D-11 3.86D-12 8.24D-09 54163.2
4.42D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4193 -2575.6723997213 1.77D-11 2.33D-11 8.24D-09 54176.2
2.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4194 -2575.6723997213 -1.77D-11 1.49D-10 8.24D-09 54189.2
1.73D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4195 -2575.6723997214 -1.09D-11 1.31D-10 8.24D-09 54202.2
1.52D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4196 -2575.6723997213 1.55D-11 1.16D-11 8.24D-09 54215.4
1.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4197 -2575.6723997213 3.09D-11 3.02D-11 8.24D-09 54228.4
3.20D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4198 -2575.6723997214 -5.05D-11 3.23D-11 8.24D-09 54241.4
3.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4199 -2575.6723997213 1.68D-11 7.76D-11 8.24D-09 54254.4
9.02D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4200 -2575.6723997213 3.91D-11 6.18D-11 8.24D-09 54267.5
7.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4201 -2575.6723997213 -3.05D-11 5.27D-12 8.24D-09 54281.4
6.03D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4202 -2575.6723997213 -5.00D-12 2.43D-11 8.24D-09 54294.4
2.81D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4203 -2575.6723997213 1.14D-11 1.53D-10 8.24D-09 54307.4
1.79D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4204 -2575.6723997213 1.82D-12 1.37D-10 8.24D-09 54320.5
1.60D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4205 -2575.6723997213 1.86D-11 1.86D-11 8.24D-09 54333.6
1.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4206 -2575.6723997214 -5.78D-11 4.96D-11 8.24D-09 54346.6
5.32D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4207 -2575.6723997213 7.91D-11 5.91D-11 8.24D-09 54359.6
6.72D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4208 -2575.6723997213 -2.64D-11 3.07D-11 8.24D-09 54372.8
3.57D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4209 -2575.6723997213 -6.82D-12 2.51D-11 8.24D-09 54385.8
2.92D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4210 -2575.6723997213 -9.09D-12 1.62D-10 8.24D-09 54398.8
1.89D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4211 -2575.6723997214 -2.32D-11 1.41D-10 8.24D-09 54411.9
1.64D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4212 -2575.6723997213 1.59D-11 4.30D-12 8.24D-09 54425.0
4.38D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4213 -2575.6723997213 2.73D-12 1.04D-11 8.24D-09 54438.0
1.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4214 -2575.6723997214 -2.64D-11 2.71D-11 8.24D-09 54451.0
2.84D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4215 -2575.6723997213 4.05D-11 2.80D-11 8.24D-09 54464.2
3.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4216 -2575.6723997213 -6.37D-12 9.03D-11 8.24D-09 54477.2
1.05D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4217 -2575.6723997213 -1.96D-11 7.76D-11 8.24D-09 54490.2
9.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4218 -2575.6723997213 1.73D-11 1.23D-12 8.24D-09 54503.2
1.27D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4219 -2575.6723997213 1.18D-11 3.07D-12 8.24D-09 54516.3
3.21D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4220 -2575.6723997214 -4.05D-11 1.10D-11 8.24D-09 54529.3
1.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4221 -2575.6723997213 5.91D-11 5.48D-11 8.24D-09 54542.3
6.31D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4222 -2575.6723997213 -3.05D-11 5.86D-11 8.24D-09 54555.4
6.81D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4223 -2575.6723997214 -3.96D-11 3.30D-11 8.24D-09 54568.4
3.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4224 -2575.6723997213 4.87D-11 2.04D-11 8.24D-09 54581.5
2.15D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4225 -2575.6723997213 -2.68D-11 1.78D-10 8.24D-09 54594.4
2.08D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4226 -2575.6723997213 2.23D-11 1.58D-10 8.24D-09 54607.4
1.84D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4227 -2575.6723997213 1.73D-11 1.89D-11 8.24D-09 54620.5
1.97D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4228 -2575.6723997214 -7.78D-11 4.79D-11 8.24D-09 54633.6
5.03D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4229 -2575.6723997213 8.78D-11 4.97D-11 8.24D-09 54646.6
5.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4230 -2575.6723997213 -1.77D-11 1.20D-10 8.24D-09 54659.6
1.39D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4231 -2575.6723997213 -3.18D-11 9.79D-11 8.24D-09 54672.7
1.14D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4232 -2575.6723997213 1.00D-11 2.40D-12 8.24D-09 54685.8
2.68D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4233 -2575.6723997213 5.91D-12 1.19D-11 8.24D-09 54698.9
1.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4234 -2575.6723997214 -1.82D-11 7.37D-11 8.24D-09 54711.8
8.58D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4235 -2575.6723997213 4.09D-12 6.97D-11 8.24D-09 54724.9
8.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4236 -2575.6723997213 5.00D-12 1.21D-11 8.24D-09 54738.0
1.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4237 -2575.6723997213 2.36D-11 2.60D-11 8.24D-09 54751.0
2.65D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4238 -2575.6723997214 -5.37D-11 1.88D-11 8.24D-09 54764.1
1.93D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4239 -2575.6723997213 3.82D-11 1.93D-11 8.24D-09 54777.2
2.25D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4240 -2575.6723997214 -1.82D-11 1.25D-10 8.24D-09 54790.2
1.46D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4241 -2575.6723997213 1.68D-11 1.07D-10 8.24D-09 54803.2
1.24D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4242 -2575.6723997213 -1.41D-11 2.43D-12 8.24D-09 54816.3
2.82D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4243 -2575.6723997214 -1.36D-12 6.05D-12 8.24D-09 54829.3
7.02D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4244 -2575.6723997213 1.55D-11 3.85D-11 8.24D-09 54842.4
4.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4245 -2575.6723997213 5.46D-12 2.48D-10 8.24D-09 54855.4
2.89D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4246 -2575.6723997213 3.18D-12 2.16D-10 8.24D-09 54868.6
2.51D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4247 -2575.6723997214 -3.41D-11 8.17D-12 8.24D-09 54881.7
8.33D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4248 -2575.6723997213 4.14D-11 1.95D-11 8.24D-09 54894.7
1.99D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4249 -2575.6723997214 -6.23D-11 4.86D-11 8.24D-09 54907.8
5.04D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4250 -2575.6723997213 8.23D-11 4.31D-11 8.24D-09 54920.7
4.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4251 -2575.6723997213 -4.00D-11 1.03D-10 8.24D-09 54933.8
1.20D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4252 -2575.6723997214 -2.23D-11 8.78D-11 8.24D-09 54946.8
1.02D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4253 -2575.6723997213 1.41D-11 1.70D-12 8.24D-09 54959.9
1.87D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4254 -2575.6723997214 -3.64D-12 1.11D-11 8.24D-09 54972.9
1.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4255 -2575.6723997213 2.18D-11 7.00D-11 8.24D-09 54986.0
8.14D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4256 -2575.6723997214 -2.36D-11 6.39D-11 8.24D-09 54999.0
7.44D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4257 -2575.6723997214 -9.09D-12 9.98D-12 8.24D-09 55012.1
1.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4258 -2575.6723997213 4.18D-11 2.58D-11 8.24D-09 55025.1
2.79D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4259 -2575.6723997214 -3.37D-11 3.31D-11 8.24D-09 55038.2
3.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4260 -2575.6723997213 2.00D-11 1.19D-10 8.24D-09 55051.2
1.38D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4261 -2575.6723997213 -1.50D-11 1.04D-10 8.24D-09 55064.2
1.21D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4262 -2575.6723997213 2.27D-11 2.84D-12 8.24D-09 55077.3
2.90D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4263 -2575.6723997214 -3.50D-11 7.72D-12 8.24D-09 55090.3
8.16D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4264 -2575.6723997213 4.46D-11 2.94D-11 8.24D-09 55103.4
3.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4265 -2575.6723997214 -5.68D-11 1.64D-10 8.24D-09 55116.5
1.90D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4266 -2575.6723997213 6.00D-11 1.67D-10 8.24D-09 55129.6
1.95D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4267 -2575.6723997213 -5.91D-12 3.17D-11 8.24D-09 55142.6
3.62D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4268 -2575.6723997213 -1.86D-11 3.83D-12 8.24D-09 55155.6
4.43D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4269 -2575.6723997213 -8.19D-12 2.40D-11 8.24D-09 55168.6
2.80D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4270 -2575.6723997213 7.28D-12 1.55D-10 8.24D-09 55181.7
1.80D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4271 -2575.6723997214 -1.36D-11 1.35D-10 8.24D-09 55194.7
1.57D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4272 -2575.6723997213 2.18D-11 7.40D-12 8.24D-09 55207.7
7.65D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4273 -2575.6723997214 -2.86D-11 1.98D-11 8.24D-09 55220.8
2.10D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4274 -2575.6723997213 7.32D-11 7.85D-11 8.24D-09 55233.8
8.87D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4275 -2575.6723997214 -8.82D-11 1.00D-10 8.24D-09 55246.8
1.16D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4276 -2575.6723997213 2.55D-11 3.67D-11 8.24D-09 55259.8
4.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4277 -2575.6723997213 1.41D-11 2.58D-11 8.24D-09 55272.9
3.00D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4278 -2575.6723997213 -7.28D-12 1.66D-10 8.24D-09 55286.0
1.93D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4279 -2575.6723997213 2.73D-12 1.45D-10 8.24D-09 55299.0
1.69D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4280 -2575.6723997213 -8.64D-12 5.63D-12 8.24D-09 55312.1
5.77D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4281 -2575.6723997213 2.14D-11 1.33D-11 8.24D-09 55325.1
1.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4282 -2575.6723997214 -5.32D-11 3.32D-11 8.24D-09 55338.1
3.44D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4283 -2575.6723997213 6.78D-11 2.93D-11 8.24D-09 55351.3
3.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4284 -2575.6723997213 -1.86D-11 6.94D-11 8.24D-09 55364.3
8.07D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4285 -2575.6723997213 -1.86D-11 6.14D-11 8.24D-09 55377.4
7.15D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4286 -2575.6723997213 8.19D-12 2.89D-12 8.24D-09 55390.5
3.34D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4287 -2575.6723997213 6.37D-12 2.37D-12 8.24D-09 55403.5
2.42D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4288 -2575.6723997214 -1.96D-11 5.93D-12 8.24D-09 55416.5
6.14D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4289 -2575.6723997213 2.27D-11 1.84D-11 8.24D-09 55429.6
2.00D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4290 -2575.6723997214 -3.05D-11 8.76D-11 8.24D-09 55442.7
1.00D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4291 -2575.6723997213 3.09D-11 1.02D-10 8.24D-09 55455.7
1.19D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4292 -2575.6723997213 -1.14D-11 3.25D-11 8.24D-09 55468.7
3.76D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4293 -2575.6723997213 -6.37D-12 5.18D-12 8.24D-09 55482.2
5.98D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4294 -2575.6723997213 9.55D-12 3.24D-11 8.24D-09 55495.1
3.77D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4295 -2575.6723997214 -3.05D-11 2.08D-10 8.24D-09 55511.4
2.42D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4296 -2575.6723997213 3.14D-11 1.82D-10 8.24D-09 55524.5
2.12D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4297 -2575.6723997213 -2.27D-12 1.05D-11 8.24D-09 55537.5
1.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4298 -2575.6723997214 -4.68D-11 2.52D-11 8.24D-09 55550.5
2.58D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4299 -2575.6723997213 5.46D-11 1.87D-11 8.24D-09 55563.5
1.96D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4300 -2575.6723997213 2.73D-12 3.28D-11 8.24D-09 55576.5
3.82D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4301 -2575.6723997213 -1.55D-11 2.11D-10 8.24D-09 55589.5
2.46D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4302 -2575.6723997213 8.64D-12 1.84D-10 8.24D-09 55602.6
2.15D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4303 -2575.6723997213 -8.19D-12 7.71D-12 8.24D-09 55615.7
7.87D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4304 -2575.6723997214 -5.00D-12 1.87D-11 8.24D-09 55629.3
1.91D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4305 -2575.6723997213 5.87D-11 4.93D-11 8.24D-09 55642.4
5.19D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4306 -2575.6723997214 -7.82D-11 5.12D-11 8.24D-09 55655.4
5.73D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4307 -2575.6723997214 7.28D-12 1.23D-10 8.24D-09 55668.4
1.43D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4308 -2575.6723997213 2.86D-11 1.01D-10 8.24D-09 55681.5
1.17D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4309 -2575.6723997213 -5.46D-12 2.14D-12 8.24D-09 55694.5
2.43D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4310 -2575.6723997214 -1.32D-11 1.42D-11 8.24D-09 55707.6
1.65D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4311 -2575.6723997214 -8.64D-12 9.11D-11 8.24D-09 55720.6
1.06D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4312 -2575.6723997213 1.32D-11 8.04D-11 8.24D-09 55733.6
9.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4313 -2575.6723997213 2.18D-11 7.01D-12 8.24D-09 55746.6
7.34D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4314 -2575.6723997214 -3.27D-11 1.89D-11 8.24D-09 55759.7
2.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4315 -2575.6723997213 5.68D-11 8.17D-11 8.24D-09 55772.8
9.30D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4316 -2575.6723997214 -5.64D-11 1.02D-10 8.24D-09 55785.8
1.18D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4317 -2575.6723997214 -9.09D-12 3.79D-11 8.24D-09 55798.9
4.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4318 -2575.6723997213 2.64D-11 3.69D-12 8.24D-09 55812.1
4.23D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4319 -2575.6723997214 -1.64D-11 2.82D-11 8.24D-09 55825.1
3.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4320 -2575.6723997213 2.09D-11 1.82D-10 8.24D-09 55838.2
2.12D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4321 -2575.6723997214 -2.27D-11 1.58D-10 8.24D-09 55851.3
1.84D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4322 -2575.6723997214 2.27D-12 8.59D-12 8.24D-09 55864.5
8.80D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4323 -2575.6723997213 3.23D-11 2.06D-11 8.24D-09 55877.5
2.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4324 -2575.6723997214 -6.32D-11 5.69D-11 8.24D-09 55890.5
6.06D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4325 -2575.6723997213 8.23D-11 6.43D-11 8.24D-09 55903.5
7.27D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4326 -2575.6723997214 -4.64D-11 2.67D-11 8.24D-09 55916.5
3.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4327 -2575.6723997213 1.18D-11 1.83D-11 8.24D-09 55929.6
2.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4328 -2575.6723997213 -2.73D-12 1.18D-10 8.24D-09 55942.7
1.37D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4329 -2575.6723997213 -5.91D-12 1.02D-10 8.24D-09 55955.6
1.19D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4330 -2575.6723997213 1.36D-12 1.46D-12 8.24D-09 55968.7
1.49D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4331 -2575.6723997213 -9.09D-13 4.96D-12 8.24D-09 55981.7
4.86D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4332 -2575.6723997213 1.59D-11 1.78D-11 8.24D-09 55994.8
2.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4333 -2575.6723997214 -4.23D-11 1.03D-10 8.24D-09 56007.8
1.20D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4334 -2575.6723997213 3.46D-11 1.00D-10 8.24D-09 56020.9
1.17D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4335 -2575.6723997213 1.96D-11 3.53D-11 8.24D-09 56034.0
3.87D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4336 -2575.6723997214 -3.91D-11 2.09D-11 8.24D-09 56047.1
2.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4337 -2575.6723997214 7.28D-12 1.20D-11 8.24D-09 56060.3
1.40D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4338 -2575.6723997214 -5.91D-12 7.68D-11 8.24D-09 56073.3
8.95D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4339 -2575.6723997213 1.32D-11 6.75D-11 8.24D-09 56086.4
7.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4340 -2575.6723997214 -1.18D-11 5.63D-12 8.24D-09 56099.4
6.02D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4341 -2575.6723997213 3.00D-11 2.01D-11 8.24D-09 56112.6
2.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4342 -2575.6723997214 -6.09D-11 1.12D-10 8.24D-09 56125.6
1.30D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4343 -2575.6723997213 5.05D-11 1.15D-10 8.24D-09 56138.6
1.34D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4344 -2575.6723997213 -5.91D-12 2.15D-11 8.24D-09 56151.6
2.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4345 -2575.6723997213 1.82D-12 1.46D-12 8.24D-09 56164.6
1.67D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4346 -2575.6723997214 -1.23D-11 8.77D-12 8.24D-09 56177.6
1.02D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4347 -2575.6723997214 -4.09D-12 5.61D-11 8.24D-09 56190.7
6.53D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4348 -2575.6723997214 5.91D-12 4.77D-11 8.24D-09 56204.3
5.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4349 -2575.6723997214 1.82D-12 4.25D-12 8.24D-09 56217.3
4.32D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4350 -2575.6723997214 -1.64D-11 1.19D-11 8.24D-09 56230.3
1.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4351 -2575.6723997213 4.23D-11 4.75D-11 8.24D-09 56243.4
5.37D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4352 -2575.6723997214 -5.55D-11 6.07D-11 8.24D-09 56256.5
7.04D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4353 -2575.6723997214 2.46D-11 2.39D-11 8.24D-09 56269.6
2.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4354 -2575.6723997214 2.27D-12 1.73D-12 8.24D-09 56282.7
2.01D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4355 -2575.6723997213 9.09D-12 1.12D-11 8.24D-09 56296.0
1.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4356 -2575.6723997213 9.09D-13 7.21D-11 8.24D-09 56309.0
8.40D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4357 -2575.6723997214 -1.46D-11 6.33D-11 8.24D-09 56322.0
7.37D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4358 -2575.6723997214 7.73D-12 1.17D-12 8.24D-09 56335.0
1.34D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4359 -2575.6723997213 6.37D-12 2.04D-12 8.24D-09 56348.0
2.29D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4360 -2575.6723997214 -1.05D-11 1.14D-11 8.24D-09 56361.0
1.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4361 -2575.6723997213 7.28D-12 7.20D-11 8.24D-09 56374.1
8.39D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4362 -2575.6723997214 -3.64D-12 6.16D-11 8.24D-09 56387.1
7.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4363 -2575.6723997214 -1.86D-11 8.37D-12 8.24D-09 56400.2
8.61D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4364 -2575.6723997213 2.64D-11 2.82D-11 8.24D-09 56413.2
3.10D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4365 -2575.6723997214 -1.86D-11 3.78D-11 8.24D-09 56426.2
4.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4366 -2575.6723997214 -3.64D-12 5.71D-11 8.24D-09 56439.3
6.60D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4367 -2575.6723997213 3.05D-11 4.14D-11 8.24D-09 56452.4
4.77D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4368 -2575.6723997214 -1.91D-11 1.03D-11 8.24D-09 56465.5
1.17D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4369 -2575.6723997214 -2.68D-11 5.49D-11 8.24D-09 56479.0
6.37D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4370 -2575.6723997214 2.64D-11 5.54D-11 8.24D-09 56492.0
6.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4371 -2575.6723997213 1.32D-11 1.92D-11 8.24D-09 56505.1
2.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4372 -2575.6723997214 -3.77D-11 5.19D-11 8.24D-09 56518.0
5.76D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4373 -2575.6723997213 4.64D-11 6.73D-11 8.24D-09 56531.1
7.76D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4374 -2575.6723997214 -2.27D-11 3.00D-11 8.24D-09 56544.2
3.48D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4375 -2575.6723997214 -7.73D-12 1.68D-12 8.24D-09 56557.2
1.95D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4376 -2575.6723997213 1.32D-11 1.08D-11 8.24D-09 56570.4
1.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4377 -2575.6723997214 -5.91D-12 6.98D-11 8.24D-09 56583.5
8.13D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4378 -2575.6723997213 7.73D-12 5.89D-11 8.24D-09 56596.5
6.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4379 -2575.6723997214 -7.28D-12 1.21D-12 8.24D-09 56609.6
1.38D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4380 -2575.6723997213 1.00D-11 1.98D-11 8.24D-09 56622.6
2.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4381 -2575.6723997214 -1.18D-11 1.28D-10 8.24D-09 56635.8
1.49D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4382 -2575.6723997214 -9.09D-13 1.10D-10 8.24D-09 56648.8
1.29D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4383 -2575.6723997214 3.64D-12 3.13D-12 8.24D-09 56661.8
3.21D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4384 -2575.6723997214 -1.41D-11 7.38D-12 8.24D-09 56674.8
7.54D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4385 -2575.6723997213 4.59D-11 1.87D-11 8.24D-09 56687.8
1.94D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4386 -2575.6723997214 -8.14D-11 6.06D-11 8.24D-09 56700.8
6.66D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4387 -2575.6723997213 1.07D-10 7.73D-11 8.24D-09 56713.8
8.89D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4388 -2575.6723997214 -6.87D-11 3.39D-11 8.24D-09 56726.9
3.94D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4389 -2575.6723997214 1.09D-11 7.76D-12 8.24D-09 56739.9
9.02D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4390 -2575.6723997214 -4.55D-12 4.97D-11 8.24D-09 56753.0
5.79D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4391 -2575.6723997214 -1.32D-11 4.25D-11 8.24D-09 56766.1
4.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4392 -2575.6723997214 7.28D-12 5.13D-12 8.24D-09 56779.1
5.70D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4393 -2575.6723997214 -3.18D-12 2.71D-11 8.24D-09 56792.1
3.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4394 -2575.6723997213 3.55D-11 1.69D-10 8.24D-09 56805.2
1.97D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4395 -2575.6723997214 -1.96D-11 1.54D-10 8.24D-09 56818.2
1.79D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4396 -2575.6723997214 -2.68D-11 2.70D-11 8.24D-09 56831.3
2.87D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4397 -2575.6723997213 5.78D-11 1.79D-11 8.24D-09 56844.4
1.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4398 -2575.6723997213 -2.32D-11 1.97D-11 8.24D-09 56857.4
1.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4399 -2575.6723997214 -1.27D-11 2.04D-11 8.24D-09 56872.0
2.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4400 -2575.6723997214 -5.91D-12 4.84D-11 8.24D-09 56885.0
5.63D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4401 -2575.6723997214 -1.82D-12 4.04D-11 8.24D-09 56898.1
4.71D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4402 -2575.6723997213 2.55D-11 1.17D-11 8.24D-09 56911.1
1.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4403 -2575.6723997214 -2.41D-11 6.28D-11 8.24D-09 56924.1
7.26D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4404 -2575.6723997213 1.82D-11 6.37D-11 8.24D-09 56937.2
7.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4405 -2575.6723997213 4.09D-12 3.47D-11 8.24D-09 56950.2
3.88D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4406 -2575.6723997214 -9.09D-12 2.14D-11 8.24D-09 56963.2
2.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4407 -2575.6723997213 4.55D-13 1.67D-11 8.24D-09 56976.2
1.94D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4408 -2575.6723997213 7.73D-12 1.08D-10 8.24D-09 56989.2
1.25D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4409 -2575.6723997214 -3.05D-11 9.21D-11 8.24D-09 57002.3
1.07D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4410 -2575.6723997213 3.18D-11 4.40D-12 8.24D-09 57015.4
4.55D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4411 -2575.6723997214 -2.77D-11 1.01D-11 8.24D-09 57028.4
1.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4412 -2575.6723997213 4.46D-11 2.68D-11 8.24D-09 57041.5
2.82D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4413 -2575.6723997214 -5.59D-11 2.84D-11 8.24D-09 57054.5
3.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4414 -2575.6723997213 3.32D-11 9.29D-11 8.24D-09 57067.6
1.08D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4415 -2575.6723997214 -1.41D-11 7.93D-11 8.24D-09 57080.7
9.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4416 -2575.6723997214 9.09D-13 2.52D-12 8.24D-09 57093.8
2.66D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4417 -2575.6723997214 -1.05D-11 5.25D-12 8.24D-09 57106.9
5.35D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4418 -2575.6723997213 4.91D-11 1.29D-11 8.24D-09 57119.9
1.32D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4419 -2575.6723997214 -6.59D-11 3.62D-11 8.24D-09 57133.0
3.86D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4420 -2575.6723997213 4.73D-11 4.08D-11 8.24D-09 57146.1
4.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4421 -2575.6723997213 1.14D-11 9.18D-11 8.24D-09 57159.2
1.07D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4422 -2575.6723997214 -3.00D-11 7.24D-11 8.24D-09 57172.2
8.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4423 -2575.6723997214 -1.36D-12 5.54D-12 8.24D-09 57185.3
6.31D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4424 -2575.6723997214 -4.55D-12 2.83D-11 8.24D-09 57198.3
3.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4425 -2575.6723997213 3.68D-11 1.79D-10 8.24D-09 57211.3
2.09D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4426 -2575.6723997214 -2.91D-11 1.59D-10 8.24D-09 57224.4
1.85D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4427 -2575.6723997214 -2.82D-11 1.97D-11 8.24D-09 57237.6
2.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4428 -2575.6723997213 8.32D-11 5.09D-11 8.24D-09 57250.6
5.40D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4429 -2575.6723997214 -8.37D-11 5.58D-11 8.24D-09 57263.6
6.29D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4430 -2575.6723997214 2.68D-11 2.25D-11 8.24D-09 57276.7
2.62D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4431 -2575.6723997214 7.73D-12 1.78D-11 8.24D-09 57289.8
2.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4432 -2575.6723997214 -5.00D-12 1.15D-10 8.24D-09 57302.8
1.34D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4433 -2575.6723997213 7.73D-12 9.93D-11 8.24D-09 57315.9
1.16D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4434 -2575.6723997214 -1.32D-11 2.37D-12 8.24D-09 57329.0
2.43D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4435 -2575.6723997214 9.55D-12 6.60D-12 8.24D-09 57342.0
7.02D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4436 -2575.6723997214 -1.64D-11 2.66D-11 8.24D-09 57355.0
3.00D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4437 -2575.6723997213 5.68D-11 1.52D-10 8.24D-09 57368.1
1.77D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4438 -2575.6723997214 -5.82D-11 1.51D-10 8.24D-09 57381.1
1.76D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4439 -2575.6723997214 3.18D-12 2.39D-11 8.24D-09 57394.2
2.72D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4440 -2575.6723997214 1.23D-11 7.31D-13 8.24D-09 57407.3
8.39D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4441 -2575.6723997214 -8.64D-12 4.54D-12 8.24D-09 57420.3
5.29D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4442 -2575.6723997214 5.00D-12 2.93D-11 8.24D-09 57433.3
3.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4443 -2575.6723997214 -8.64D-12 1.89D-10 8.24D-09 57446.3
2.20D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4444 -2575.6723997213 2.27D-11 1.64D-10 8.24D-09 57459.3
1.91D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4445 -2575.6723997214 -1.14D-11 2.79D-12 8.24D-09 57472.5
2.88D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4446 -2575.6723997213 1.05D-11 6.80D-12 8.24D-09 57485.7
7.07D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4447 -2575.6723997214 -3.68D-11 2.22D-11 8.24D-09 57498.8
2.44D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4448 -2575.6723997213 7.00D-11 1.11D-10 8.24D-09 57511.8
1.28D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4449 -2575.6723997214 -5.91D-11 1.27D-10 8.24D-09 57524.8
1.47D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4450 -2575.6723997214 1.27D-11 3.34D-11 8.24D-09 57538.0
3.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4451 -2575.6723997214 3.18D-12 1.90D-11 8.24D-09 57551.0
2.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4452 -2575.6723997213 5.46D-12 1.23D-10 8.24D-09 57564.1
1.43D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4453 -2575.6723997213 3.64D-12 1.06D-10 8.24D-09 57577.1
1.24D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4454 -2575.6723997214 -9.09D-12 1.79D-12 8.24D-09 57590.1
1.89D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4455 -2575.6723997213 6.37D-12 8.97D-12 8.24D-09 57603.1
1.02D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4456 -2575.6723997213 1.82D-12 5.36D-11 8.24D-09 57616.2
6.22D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4457 -2575.6723997214 -1.46D-11 5.26D-11 8.24D-09 57629.2
6.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4458 -2575.6723997214 -7.28D-12 1.55D-11 8.24D-09 57642.2
1.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4459 -2575.6723997213 4.41D-11 4.18D-11 8.24D-09 57655.3
4.63D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4460 -2575.6723997214 -4.32D-11 5.37D-11 8.24D-09 57668.4
6.19D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4461 -2575.6723997214 5.00D-12 2.15D-11 8.24D-09 57681.5
2.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4462 -2575.6723997214 -2.27D-12 1.62D-11 8.24D-09 57694.5
1.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4463 -2575.6723997214 -4.55D-13 1.05D-10 8.24D-09 57707.6
1.22D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4464 -2575.6723997214 -4.09D-12 8.96D-11 8.24D-09 57720.7
1.04D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4465 -2575.6723997214 9.09D-13 5.39D-12 8.24D-09 57733.8
5.65D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4466 -2575.6723997213 2.32D-11 2.68D-11 8.24D-09 57746.8
3.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4467 -2575.6723997214 -5.91D-11 1.59D-10 8.24D-09 57759.8
1.85D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4468 -2575.6723997213 7.05D-11 1.53D-10 8.24D-09 57772.9
1.78D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4469 -2575.6723997213 -1.59D-11 2.03D-11 8.24D-09 57785.9
2.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4470 -2575.6723997214 -7.28D-12 5.20D-12 8.24D-09 57798.9
5.86D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4471 -2575.6723997213 1.55D-11 2.93D-11 8.24D-09 57812.0
3.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4472 -2575.6723997214 -4.59D-11 1.85D-10 8.24D-09 57825.1
2.15D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4473 -2575.6723997213 4.96D-11 1.64D-10 8.24D-09 57838.2
1.92D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4474 -2575.6723997213 2.27D-12 2.18D-11 8.24D-09 57851.2
2.27D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4475 -2575.6723997214 -7.19D-11 5.55D-11 8.24D-09 57864.3
5.86D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4476 -2575.6723997213 9.82D-11 5.96D-11 8.24D-09 57877.4
6.70D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4477 -2575.6723997214 -4.59D-11 2.65D-11 8.24D-09 57890.5
3.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4478 -2575.6723997214 -5.91D-12 1.94D-12 8.24D-09 57903.5
2.25D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4479 -2575.6723997214 -4.55D-13 1.22D-11 8.24D-09 57916.6
1.41D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4480 -2575.6723997214 0.00D+00 7.82D-11 8.24D-09 57929.7
9.11D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4481 -2575.6723997214 -2.73D-12 6.81D-11 8.24D-09 57942.7
7.94D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4482 -2575.6723997214 8.19D-12 4.07D-12 8.24D-09 57955.8
4.22D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4483 -2575.6723997214 -2.27D-12 1.14D-11 8.24D-09 57968.8
1.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4484 -2575.6723997214 -3.32D-11 4.95D-11 8.24D-09 57981.9
5.63D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4485 -2575.6723997214 3.96D-11 5.93D-11 8.24D-09 57994.9
6.88D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4486 -2575.6723997213 1.50D-11 2.22D-11 8.24D-09 58007.9
2.58D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4487 -2575.6723997213 -1.23D-11 1.42D-11 8.24D-09 58021.1
1.66D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4488 -2575.6723997214 -1.36D-11 9.18D-11 8.24D-09 58034.1
1.07D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4489 -2575.6723997214 0.00D+00 7.91D-11 8.24D-09 58047.2
9.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4490 -2575.6723997214 1.14D-11 2.91D-12 8.24D-09 58060.4
3.07D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4491 -2575.6723997214 -1.77D-11 1.01D-11 8.24D-09 58073.4
1.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4492 -2575.6723997213 3.96D-11 5.42D-11 8.24D-09 58086.5
6.26D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4493 -2575.6723997214 -2.82D-11 5.26D-11 8.24D-09 58099.5
6.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4494 -2575.6723997214 -2.77D-11 3.12D-11 8.24D-09 58112.6
3.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4495 -2575.6723997214 3.23D-11 2.06D-11 8.24D-09 58125.6
2.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4496 -2575.6723997214 -2.27D-12 1.51D-11 8.24D-09 58138.6
1.76D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4497 -2575.6723997214 9.09D-13 9.67D-11 8.24D-09 58151.6
1.13D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4498 -2575.6723997214 -9.09D-13 8.49D-11 8.24D-09 58164.7
9.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4499 -2575.6723997213 2.00D-11 7.64D-12 8.24D-09 58177.8
7.93D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4500 -2575.6723997214 -4.09D-11 2.01D-11 8.24D-09 58190.9
2.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4501 -2575.6723997213 8.19D-11 8.01D-11 8.24D-09 58203.9
9.04D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4502 -2575.6723997214 -6.87D-11 1.02D-10 8.24D-09 58216.9
1.18D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4503 -2575.6723997214 -9.09D-12 4.16D-11 8.24D-09 58230.0
4.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4504 -2575.6723997214 9.09D-13 1.84D-12 8.24D-09 58243.0
2.12D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4505 -2575.6723997214 1.68D-11 3.02D-12 8.24D-09 58256.1
3.39D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4506 -2575.6723997214 4.09D-12 2.56D-11 8.24D-09 58269.1
2.73D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4507 -2575.6723997213 2.68D-11 1.07D-10 8.24D-09 58282.3
1.24D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4508 -2575.6723997214 -3.27D-11 9.73D-11 8.24D-09 58295.3
1.13D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4509 -2575.6723997214 -2.23D-11 1.43D-11 8.24D-09 58308.4
1.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4510 -2575.6723997213 6.96D-11 2.98D-11 8.24D-09 58321.5
3.04D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4511 -2575.6723997214 -7.64D-11 2.27D-11 8.24D-09 58334.7
2.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4512 -2575.6723997214 2.46D-11 3.20D-11 8.24D-09 58347.8
3.73D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4513 -2575.6723997214 -8.64D-12 2.05D-10 8.24D-09 58360.8
2.38D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4514 -2575.6723997214 9.55D-12 1.77D-10 8.24D-09 58373.9
2.07D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4515 -2575.6723997214 -9.09D-13 4.57D-12 8.24D-09 58387.0
4.67D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4516 -2575.6723997214 8.19D-12 1.10D-11 8.24D-09 58400.2
1.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4517 -2575.6723997214 -3.32D-11 2.96D-11 8.24D-09 58413.2
3.12D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4518 -2575.6723997213 5.32D-11 3.21D-11 8.24D-09 58426.2
3.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4519 -2575.6723997213 -1.82D-12 7.57D-11 8.24D-09 58439.3
8.75D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4520 -2575.6723997214 -2.55D-11 6.04D-11 8.24D-09 58452.4
7.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4521 -2575.6723997214 2.27D-12 1.45D-11 8.24D-09 58465.7
1.45D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4522 -2575.6723997214 2.73D-12 6.08D-12 8.24D-09 58478.7
7.03D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4523 -2575.6723997214 -3.18D-12 3.82D-11 8.24D-09 58491.8
4.44D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4524 -2575.6723997214 9.09D-13 2.46D-10 8.24D-09 58504.9
2.86D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4525 -2575.6723997214 -1.82D-12 2.14D-10 8.24D-09 58517.9
2.49D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4526 -2575.6723997214 -2.27D-11 1.06D-11 8.24D-09 58531.3
1.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4527 -2575.6723997213 4.41D-11 2.51D-11 8.24D-09 58544.3
2.56D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4528 -2575.6723997214 -2.68D-11 1.85D-11 8.24D-09 58557.6
1.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4529 -2575.6723997214 -2.27D-12 1.66D-11 8.24D-09 58570.7
1.93D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4530 -2575.6723997214 -9.09D-13 1.07D-10 8.24D-09 58583.8
1.24D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4531 -2575.6723997214 -1.23D-11 9.18D-11 8.24D-09 58596.9
1.07D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4532 -2575.6723997214 2.96D-11 4.88D-12 8.24D-09 58610.0
5.04D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4533 -2575.6723997214 -3.55D-11 1.87D-11 8.24D-09 58623.0
2.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4534 -2575.6723997213 4.82D-11 1.01D-10 8.24D-09 58636.1
1.16D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4535 -2575.6723997214 -4.82D-11 1.06D-10 8.24D-09 58649.1
1.24D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4536 -2575.6723997214 3.18D-12 2.18D-11 8.24D-09 58662.3
2.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4537 -2575.6723997214 2.27D-11 9.24D-12 8.24D-09 58675.2
1.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4538 -2575.6723997214 -7.73D-12 5.92D-11 8.24D-09 58688.3
6.89D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4539 -2575.6723997214 8.19D-12 5.51D-11 8.24D-09 58701.3
6.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4540 -2575.6723997214 4.55D-13 6.79D-12 8.24D-09 58714.4
7.58D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4541 -2575.6723997213 1.14D-11 1.52D-11 8.24D-09 58727.5
1.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4542 -2575.6723997214 -3.64D-11 7.97D-11 8.24D-09 58740.6
9.20D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4543 -2575.6723997213 3.87D-11 8.61D-11 8.24D-09 58753.7
1.00D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4544 -2575.6723997213 4.09D-12 2.52D-11 8.24D-09 58766.7
2.90D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4545 -2575.6723997214 -2.82D-11 3.31D-11 8.24D-09 58779.8
3.84D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4546 -2575.6723997213 3.87D-11 2.13D-10 8.24D-09 58793.0
2.47D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4547 -2575.6723997214 -3.50D-11 1.86D-10 8.24D-09 58806.1
2.16D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4548 -2575.6723997214 6.82D-12 2.25D-11 8.24D-09 58819.2
2.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4549 -2575.6723997213 3.00D-11 4.09D-11 8.24D-09 58832.4
4.33D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4550 -2575.6723997214 -7.19D-11 4.50D-11 8.24D-09 58845.4
5.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4551 -2575.6723997214 1.14D-11 1.03D-10 8.24D-09 58858.5
1.20D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4552 -2575.6723997213 5.18D-11 8.17D-11 8.24D-09 58871.6
9.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4553 -2575.6723997214 -2.18D-11 2.06D-12 8.24D-09 58885.0
2.39D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4554 -2575.6723997214 -2.73D-12 5.55D-12 8.24D-09 58898.1
6.47D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4555 -2575.6723997214 -1.36D-12 3.58D-11 8.24D-09 58911.2
4.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4556 -2575.6723997214 4.55D-13 2.32D-10 8.24D-09 58924.2
2.70D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4557 -2575.6723997214 1.82D-12 2.00D-10 8.24D-09 58937.4
2.33D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4558 -2575.6723997214 -8.19D-12 1.61D-12 8.24D-09 58950.4
1.64D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4559 -2575.6723997214 -1.36D-12 3.95D-12 8.24D-09 58963.4
4.06D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4560 -2575.6723997214 1.59D-11 1.10D-11 8.24D-09 58976.6
1.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4561 -2575.6723997214 -3.77D-11 4.56D-11 8.24D-09 58989.7
5.17D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4562 -2575.6723997213 4.96D-11 5.71D-11 8.24D-09 59002.8
6.62D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4563 -2575.6723997214 -2.36D-11 2.15D-11 8.24D-09 59015.8
2.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4564 -2575.6723997214 2.73D-12 8.67D-13 8.24D-09 59028.8
9.59D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4565 -2575.6723997214 -5.46D-12 4.55D-12 8.24D-09 59042.0
5.25D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4566 -2575.6723997214 1.36D-11 2.84D-11 8.24D-09 59055.0
3.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4567 -2575.6723997214 -2.68D-11 1.83D-10 8.24D-09 59068.1
2.13D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4568 -2575.6723997214 1.96D-11 1.59D-10 8.24D-09 59081.2
1.85D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4569 -2575.6723997214 3.18D-12 9.38D-12 8.24D-09 59094.3
9.62D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4570 -2575.6723997214 -3.82D-11 2.45D-11 8.24D-09 59107.3
2.57D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4571 -2575.6723997213 6.00D-11 2.49D-11 8.24D-09 59120.4
2.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4572 -2575.6723997214 -3.73D-11 7.91D-11 8.24D-09 59133.6
9.21D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4573 -2575.6723997214 -3.18D-12 6.76D-11 8.24D-09 59146.7
7.88D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4574 -2575.6723997214 1.09D-11 2.73D-12 8.24D-09 59159.8
2.78D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4575 -2575.6723997214 4.55D-12 8.11D-12 8.24D-09 59172.9
8.71D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4576 -2575.6723997214 -2.46D-11 3.52D-11 8.24D-09 59186.0
4.01D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4577 -2575.6723997214 3.46D-11 4.36D-11 8.24D-09 59199.0
5.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4578 -2575.6723997213 6.37D-12 3.94D-11 8.24D-09 59212.1
4.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4579 -2575.6723997214 -2.23D-11 1.81D-11 8.24D-09 59225.2
1.84D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4580 -2575.6723997213 2.64D-11 1.59D-10 8.24D-09 59238.4
1.85D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4581 -2575.6723997214 -2.27D-11 1.44D-10 8.24D-09 59251.4
1.68D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4582 -2575.6723997214 -3.37D-11 2.79D-11 8.24D-09 59264.5
2.97D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4583 -2575.6723997213 5.14D-11 1.74D-11 8.24D-09 59277.7
1.81D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4584 -2575.6723997214 -2.32D-11 1.09D-11 8.24D-09 59290.8
1.27D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4585 -2575.6723997214 3.18D-12 7.02D-11 8.24D-09 59303.8
8.18D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4586 -2575.6723997214 -5.00D-12 6.21D-11 8.24D-09 59316.8
7.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4587 -2575.6723997214 -5.91D-12 4.90D-12 8.24D-09 59329.9
5.28D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4588 -2575.6723997214 -1.41D-11 1.53D-11 8.24D-09 59343.0
1.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4589 -2575.6723997213 6.64D-11 8.16D-11 8.24D-09 59356.0
9.43D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4590 -2575.6723997214 -3.87D-11 8.54D-11 8.24D-09 59369.1
9.94D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4591 -2575.6723997214 -1.00D-11 1.93D-11 8.24D-09 59382.1
2.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4592 -2575.6723997214 2.14D-11 9.18D-12 8.24D-09 59395.3
1.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4593 -2575.6723997214 -1.86D-11 5.92D-11 8.24D-09 59408.3
6.90D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4594 -2575.6723997214 1.96D-11 5.11D-11 8.24D-09 59421.4
5.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4595 -2575.6723997214 -4.55D-12 1.91D-12 8.24D-09 59434.5
1.96D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4596 -2575.6723997214 4.55D-13 4.76D-12 8.24D-09 59447.5
4.93D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4597 -2575.6723997214 -4.09D-11 2.43D-11 8.24D-09 59460.7
2.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4598 -2575.6723997213 5.50D-11 7.60D-11 8.24D-09 59473.8
8.64D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4599 -2575.6723997214 -5.59D-11 8.56D-11 8.24D-09 59486.9
9.96D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4600 -2575.6723997214 1.05D-11 2.57D-11 8.24D-09 59499.9
2.97D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4601 -2575.6723997214 2.64D-11 4.46D-12 8.24D-09 59513.0
5.08D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4602 -2575.6723997214 -1.14D-11 2.65D-11 8.24D-09 59526.2
3.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4603 -2575.6723997213 3.50D-11 1.69D-10 8.24D-09 59539.2
1.97D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4604 -2575.6723997214 -4.27D-11 1.50D-10 8.24D-09 59552.3
1.74D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4605 -2575.6723997214 7.73D-12 1.41D-11 8.24D-09 59565.4
1.45D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4606 -2575.6723997213 5.05D-11 3.25D-11 8.24D-09 59578.4
3.31D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4607 -2575.6723997214 -8.69D-11 2.29D-11 8.24D-09 59591.5
2.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4608 -2575.6723997214 4.50D-11 9.59D-12 8.24D-09 59604.6
1.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4609 -2575.6723997214 -5.00D-12 6.15D-11 8.24D-09 59617.6
7.16D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4610 -2575.6723997214 -6.82D-12 5.58D-11 8.24D-09 59630.7
6.50D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4611 -2575.6723997214 1.55D-11 5.45D-12 8.24D-09 59647.1
5.88D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4612 -2575.6723997214 -9.09D-13 1.18D-11 8.24D-09 59660.1
1.25D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4613 -2575.6723997214 -4.64D-11 4.63D-11 8.24D-09 59673.2
5.21D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4614 -2575.6723997214 5.18D-11 5.86D-11 8.24D-09 59686.3
6.79D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4615 -2575.6723997214 -1.36D-12 2.53D-11 8.24D-09 59699.4
2.94D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4616 -2575.6723997214 -1.91D-11 1.50D-11 8.24D-09 59712.6
1.74D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4617 -2575.6723997214 5.00D-12 9.67D-11 8.24D-09 59725.7
1.13D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4618 -2575.6723997214 1.09D-11 8.55D-11 8.24D-09 59738.8
9.97D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4619 -2575.6723997214 -3.18D-12 7.94D-13 8.24D-09 59751.9
8.29D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4620 -2575.6723997214 -4.55D-12 1.08D-11 8.24D-09 59765.0
1.25D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4621 -2575.6723997214 -5.46D-12 6.87D-11 8.24D-09 59778.0
8.00D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4622 -2575.6723997214 3.64D-12 6.12D-11 8.24D-09 59791.0
7.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4623 -2575.6723997214 5.91D-12 5.96D-12 8.24D-09 59804.2
6.29D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4624 -2575.6723997214 -2.18D-11 1.50D-11 8.24D-09 59817.3
1.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4625 -2575.6723997213 5.59D-11 6.05D-11 8.24D-09 59830.4
6.84D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4626 -2575.6723997214 -5.87D-11 7.62D-11 8.24D-09 59843.5
8.83D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4627 -2575.6723997214 2.46D-11 2.84D-11 8.24D-09 59856.6
3.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4628 -2575.6723997213 1.64D-11 8.35D-12 8.24D-09 59869.6
9.70D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4629 -2575.6723997214 -1.64D-11 5.34D-11 8.24D-09 59882.8
6.21D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4630 -2575.6723997214 -6.37D-12 4.92D-11 8.24D-09 59896.6
5.73D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4631 -2575.6723997214 -8.19D-12 6.13D-12 8.24D-09 59909.7
6.75D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4632 -2575.6723997214 1.77D-11 1.50D-11 8.24D-09 59922.8
1.65D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4633 -2575.6723997214 -4.27D-11 7.59D-11 8.24D-09 59935.9
8.75D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4634 -2575.6723997214 4.32D-11 8.35D-11 8.24D-09 59948.9
9.71D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4635 -2575.6723997214 -1.05D-11 2.28D-11 8.24D-09 59962.0
2.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4636 -2575.6723997214 -4.55D-12 1.03D-11 8.24D-09 59975.2
1.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4637 -2575.6723997214 9.55D-12 6.65D-11 8.24D-09 59988.3
7.75D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4638 -2575.6723997214 -1.46D-11 5.83D-11 8.24D-09 60001.2
6.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4639 -2575.6723997214 1.59D-11 2.69D-12 8.24D-09 60014.3
3.04D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4640 -2575.6723997214 -1.50D-11 1.28D-11 8.24D-09 60027.4
1.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4641 -2575.6723997214 -2.73D-12 8.07D-11 8.24D-09 60040.4
9.40D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4642 -2575.6723997214 6.37D-12 6.92D-11 8.24D-09 60053.5
8.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4643 -2575.6723997214 1.41D-11 1.08D-11 8.24D-09 60066.5
1.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4644 -2575.6723997214 -3.91D-11 4.33D-11 8.24D-09 60079.6
4.87D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4645 -2575.6723997214 4.32D-11 5.58D-11 8.24D-09 60092.7
6.46D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4646 -2575.6723997214 -8.64D-12 1.72D-11 8.24D-09 60105.8
2.00D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4647 -2575.6723997214 1.82D-12 4.29D-11 8.24D-09 60118.8
5.00D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4648 -2575.6723997214 -1.91D-11 3.53D-11 8.24D-09 60131.9
4.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4649 -2575.6723997214 9.09D-12 1.42D-11 8.24D-09 60145.0
1.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4650 -2575.6723997214 4.55D-12 8.79D-11 8.24D-09 60158.0
1.02D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4651 -2575.6723997214 -8.19D-12 8.03D-11 8.24D-09 60171.1
9.35D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4652 -2575.6723997214 -9.09D-12 1.50D-11 8.24D-09 60184.2
1.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4653 -2575.6723997213 5.78D-11 3.87D-11 8.24D-09 60197.3
4.16D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4654 -2575.6723997214 -4.96D-11 4.51D-11 8.24D-09 60210.4
5.14D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4655 -2575.6723997214 -7.28D-12 9.71D-11 8.24D-09 60223.5
1.12D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4656 -2575.6723997214 2.96D-11 7.50D-11 8.24D-09 60236.6
8.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4657 -2575.6723997214 -4.09D-12 1.51D-11 8.24D-09 60249.7
1.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4658 -2575.6723997214 -9.55D-12 3.18D-11 8.24D-09 60262.7
3.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4659 -2575.6723997214 -1.86D-11 2.05D-10 8.24D-09 60275.8
2.39D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4660 -2575.6723997214 2.00D-11 1.78D-10 8.24D-09 60288.9
2.07D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4661 -2575.6723997214 1.14D-11 7.75D-12 8.24D-09 60301.9
7.91D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4662 -2575.6723997214 -5.28D-11 1.91D-11 8.24D-09 60315.0
1.97D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4663 -2575.6723997213 7.64D-11 5.64D-11 8.24D-09 60328.1
6.10D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4664 -2575.6723997214 -6.28D-11 6.91D-11 8.24D-09 60341.3
7.89D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4665 -2575.6723997214 1.68D-11 3.26D-11 8.24D-09 60354.3
3.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4666 -2575.6723997214 -2.27D-12 6.58D-12 8.24D-09 60367.4
7.09D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4667 -2575.6723997214 1.73D-11 2.95D-11 8.24D-09 60380.5
3.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4668 -2575.6723997214 -9.55D-12 1.90D-10 8.24D-09 60393.6
2.22D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4669 -2575.6723997214 -1.86D-11 1.65D-10 8.24D-09 60406.8
1.92D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4670 -2575.6723997214 1.14D-11 5.29D-12 8.24D-09 60419.9
5.40D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4671 -2575.6723997214 1.46D-11 1.28D-11 8.24D-09 60432.9
1.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4672 -2575.6723997214 -3.55D-11 3.38D-11 8.24D-09 60446.0
3.56D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4673 -2575.6723997213 6.87D-11 3.53D-11 8.24D-09 60459.2
3.96D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4674 -2575.6723997214 -2.96D-11 8.42D-11 8.24D-09 60472.2
9.80D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4675 -2575.6723997214 -1.14D-11 6.68D-11 8.24D-09 60485.8
7.77D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4676 -2575.6723997214 -7.28D-12 1.11D-12 8.24D-09 60498.9
1.29D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4677 -2575.6723997214 5.46D-12 2.42D-11 8.24D-09 60512.0
2.82D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4678 -2575.6723997214 6.37D-12 1.56D-10 8.24D-09 60525.0
1.82D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4679 -2575.6723997214 -1.96D-11 1.36D-10 8.24D-09 60538.0
1.58D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4680 -2575.6723997214 1.68D-11 3.77D-12 8.24D-09 60551.1
3.89D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4681 -2575.6723997214 -4.55D-13 9.33D-12 8.24D-09 60564.2
9.73D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4682 -2575.6723997214 -3.64D-11 3.15D-11 8.24D-09 60577.3
3.48D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4683 -2575.6723997214 4.59D-11 4.13D-11 8.24D-09 60590.4
4.76D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4684 -2575.6723997214 6.37D-12 6.34D-11 8.24D-09 60603.5
7.34D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4685 -2575.6723997214 -3.00D-11 4.55D-11 8.24D-09 60616.7
5.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4686 -2575.6723997214 1.36D-11 2.52D-12 8.24D-09 60629.7
2.93D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4687 -2575.6723997214 -1.36D-12 2.22D-11 8.24D-09 60642.8
2.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4688 -2575.6723997214 -9.09D-12 1.44D-10 8.24D-09 60655.8
1.67D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4689 -2575.6723997214 1.36D-12 1.26D-10 8.24D-09 60669.0
1.46D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4690 -2575.6723997214 2.05D-11 4.55D-12 8.24D-09 60682.0
4.42D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4691 -2575.6723997214 -1.91D-11 6.67D-12 8.24D-09 60695.2
7.75D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4692 -2575.6723997214 1.36D-11 4.70D-11 8.24D-09 60708.3
5.34D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4693 -2575.6723997214 -1.77D-11 3.89D-11 8.24D-09 60721.3
4.53D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4694 -2575.6723997214 -7.73D-12 2.08D-11 8.24D-09 60734.4
2.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4695 -2575.6723997214 1.41D-11 8.76D-11 8.24D-09 60747.5
1.02D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4696 -2575.6723997214 1.27D-11 7.35D-11 8.24D-09 60760.7
8.56D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4697 -2575.6723997214 6.37D-12 6.62D-12 8.24D-09 60773.8
6.75D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4698 -2575.6723997214 -4.32D-11 2.59D-11 8.24D-09 60786.9
2.89D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4699 -2575.6723997213 7.78D-11 1.39D-10 8.24D-09 60800.0
1.61D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4700 -2575.6723997214 -6.46D-11 1.47D-10 8.24D-09 60813.1
1.71D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4701 -2575.6723997214 4.55D-12 3.14D-11 8.24D-09 60826.2
3.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4702 -2575.6723997214 8.64D-12 5.61D-12 8.24D-09 60839.3
6.51D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4703 -2575.6723997214 -1.59D-11 3.56D-11 8.24D-09 60852.4
4.15D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4704 -2575.6723997214 -2.73D-12 2.30D-10 8.24D-09 60865.5
2.68D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4705 -2575.6723997214 3.23D-11 1.99D-10 8.24D-09 60878.6
2.32D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4706 -2575.6723997214 -5.00D-12 8.16D-12 8.24D-09 60891.7
8.34D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4707 -2575.6723997214 -2.68D-11 2.00D-11 8.24D-09 60904.8
2.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4708 -2575.6723997213 7.00D-11 5.78D-11 8.24D-09 60917.9
6.22D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4709 -2575.6723997214 -9.28D-11 6.89D-11 8.24D-09 60931.0
7.85D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4710 -2575.6723997214 2.46D-11 3.22D-11 8.24D-09 60944.2
3.75D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4711 -2575.6723997214 1.59D-11 4.05D-12 8.24D-09 60957.2
4.72D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4712 -2575.6723997214 -3.64D-12 2.61D-11 8.24D-09 60970.3
3.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4713 -2575.6723997214 1.00D-11 1.69D-10 8.24D-09 60983.3
1.96D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4714 -2575.6723997214 -3.64D-12 1.47D-10 8.24D-09 60996.4
1.71D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4715 -2575.6723997214 -6.82D-12 2.42D-12 8.24D-09 61009.5
2.47D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4716 -2575.6723997214 -8.64D-12 1.26D-11 8.24D-09 61022.6
1.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4717 -2575.6723997214 2.14D-11 7.39D-11 8.24D-09 61035.7
8.58D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4718 -2575.6723997214 1.32D-11 7.13D-11 8.24D-09 61052.9
8.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4719 -2575.6723997214 -4.96D-11 2.44D-11 8.24D-09 61066.0
2.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4720 -2575.6723997213 9.14D-11 8.19D-11 8.24D-09 61079.1
9.25D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4721 -2575.6723997214 -7.78D-11 1.04D-10 8.24D-09 61092.2
1.20D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4722 -2575.6723997214 1.64D-11 3.88D-11 8.24D-09 61105.3
4.51D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4723 -2575.6723997214 7.73D-12 1.58D-11 8.24D-09 61118.4
1.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4724 -2575.6723997214 -3.18D-12 1.01D-10 8.24D-09 61131.5
1.18D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4725 -2575.6723997214 -7.28D-12 8.88D-11 8.24D-09 61144.6
1.03D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4726 -2575.6723997214 -8.64D-12 5.98D-12 8.24D-09 61157.7
6.07D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4727 -2575.6723997214 1.86D-11 1.65D-11 8.24D-09 61170.7
1.77D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4728 -2575.6723997214 -3.96D-11 7.12D-11 8.24D-09 61184.3
8.10D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4729 -2575.6723997214 5.41D-11 8.58D-11 8.24D-09 61197.4
9.96D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4730 -2575.6723997214 -1.91D-11 3.06D-11 8.24D-09 61210.4
3.54D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4731 -2575.6723997214 -1.27D-11 6.27D-12 8.24D-09 61223.5
7.20D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4732 -2575.6723997214 1.82D-12 3.83D-11 8.24D-09 61236.6
4.45D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4733 -2575.6723997214 1.50D-11 2.45D-10 8.24D-09 61250.8
2.86D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4734 -2575.6723997214 -6.37D-12 2.15D-10 8.24D-09 61263.9
2.51D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4735 -2575.6723997214 -2.00D-11 1.69D-11 8.24D-09 61277.0
1.74D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4736 -2575.6723997213 8.00D-11 4.09D-11 8.24D-09 61290.3
4.23D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4737 -2575.6723997214 -9.82D-11 3.65D-11 8.24D-09 61303.4
3.97D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4738 -2575.6723997214 3.41D-11 8.54D-11 8.24D-09 61316.5
9.94D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4739 -2575.6723997214 1.59D-11 7.17D-11 8.24D-09 61329.6
8.34D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4740 -2575.6723997214 -1.27D-11 1.80D-13 8.24D-09 61342.7
1.97D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4741 -2575.6723997214 4.55D-13 1.93D-12 8.24D-09 61355.7
2.24D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4742 -2575.6723997214 -1.82D-12 1.24D-11 8.24D-09 61368.8
1.45D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4743 -2575.6723997214 -9.09D-12 8.02D-11 8.24D-09 61381.8
9.34D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4744 -2575.6723997214 1.32D-11 7.00D-11 8.24D-09 61394.9
8.15D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4745 -2575.6723997214 -4.09D-12 1.82D-12 8.24D-09 61408.0
2.12D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4746 -2575.6723997214 -1.00D-11 1.77D-11 8.24D-09 61421.1
2.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4747 -2575.6723997214 4.55D-12 1.15D-10 8.24D-09 61434.2
1.33D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4748 -2575.6723997214 1.00D-11 1.01D-10 8.24D-09 61447.4
1.17D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4749 -2575.6723997214 -1.91D-11 5.52D-13 8.24D-09 61460.5
6.28D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4750 -2575.6723997214 7.28D-12 5.94D-12 8.24D-09 61473.6
6.92D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4751 -2575.6723997214 7.28D-12 3.83D-11 8.24D-09 61486.7
4.47D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4752 -2575.6723997214 -3.09D-11 2.48D-10 8.24D-09 61499.7
2.88D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4753 -2575.6723997214 2.55D-11 2.15D-10 8.24D-09 61512.9
2.50D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4754 -2575.6723997214 -1.82D-12 2.48D-12 8.24D-09 61526.0
2.55D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4755 -2575.6723997214 7.73D-12 5.80D-12 8.24D-09 61539.1
5.94D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4756 -2575.6723997214 -2.14D-11 1.52D-11 8.24D-09 61552.2
1.60D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4757 -2575.6723997214 4.73D-11 5.54D-11 8.24D-09 61565.3
6.20D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4758 -2575.6723997214 -3.77D-11 7.33D-11 8.24D-09 61578.4
8.47D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4759 -2575.6723997214 2.46D-11 3.16D-11 8.24D-09 61592.4
3.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4760 -2575.6723997214 -1.00D-11 3.40D-12 8.24D-09 61605.5
3.90D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4761 -2575.6723997214 -1.27D-11 2.06D-11 8.24D-09 61618.7
2.40D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4762 -2575.6723997214 3.00D-11 1.32D-10 8.24D-09 61634.9
1.54D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4763 -2575.6723997214 -2.41D-11 1.15D-10 8.24D-09 61648.0
1.34D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4764 -2575.6723997214 -3.05D-11 9.64D-12 8.24D-09 61661.2
9.92D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4765 -2575.6723997214 4.55D-11 2.64D-11 8.24D-09 61674.4
2.80D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4766 -2575.6723997214 -2.36D-11 2.93D-11 8.24D-09 61687.5
3.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4767 -2575.6723997214 5.00D-12 9.73D-11 8.24D-09 61700.6
1.13D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4768 -2575.6723997214 -8.19D-12 8.15D-11 8.24D-09 61713.7
9.49D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4769 -2575.6723997214 7.28D-12 5.33D-12 8.24D-09 61726.8
5.58D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4770 -2575.6723997214 -1.27D-11 1.15D-11 8.24D-09 61739.8
1.18D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4771 -2575.6723997214 4.50D-11 3.06D-11 8.24D-09 61753.0
3.23D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4772 -2575.6723997214 -5.28D-11 3.19D-11 8.24D-09 61766.2
3.58D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4773 -2575.6723997214 -3.18D-12 7.67D-11 8.24D-09 61779.3
8.91D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4774 -2575.6723997214 3.82D-11 6.22D-11 8.24D-09 61792.4
7.23D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4775 -2575.6723997214 -4.09D-12 1.57D-12 8.24D-09 61805.5
1.78D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4776 -2575.6723997214 -1.73D-11 5.30D-12 8.24D-09 61818.6
6.09D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4777 -2575.6723997214 6.37D-12 3.23D-11 8.24D-09 61831.6
3.75D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4778 -2575.6723997214 1.14D-11 2.07D-10 8.24D-09 61844.7
2.41D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4779 -2575.6723997214 -2.32D-11 1.81D-10 8.24D-09 61858.0
2.11D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4780 -2575.6723997214 1.00D-11 1.44D-11 8.24D-09 61871.1
1.48D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4781 -2575.6723997213 4.91D-11 3.50D-11 8.24D-09 61884.1
3.62D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4782 -2575.6723997214 -7.28D-11 3.29D-11 8.24D-09 61897.4
3.58D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4783 -2575.6723997214 7.28D-12 7.31D-11 8.24D-09 61910.5
8.51D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4784 -2575.6723997214 2.27D-11 6.04D-11 8.24D-09 61923.6
7.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4785 -2575.6723997214 -1.36D-12 4.13D-12 8.24D-09 61936.8
4.46D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4786 -2575.6723997214 -1.55D-11 2.20D-11 8.24D-09 61949.8
2.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4787 -2575.6723997214 3.87D-11 1.35D-10 8.24D-09 61962.9
1.57D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4788 -2575.6723997214 -3.09D-11 1.23D-10 8.24D-09 61976.1
1.43D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4789 -2575.6723997214 -2.23D-11 2.74D-11 8.24D-09 61989.4
2.93D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4790 -2575.6723997214 2.77D-11 1.80D-11 8.24D-09 62002.4
1.88D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4791 -2575.6723997214 -1.36D-12 7.81D-12 8.24D-09 62015.5
9.08D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4792 -2575.6723997214 -5.00D-12 5.01D-11 8.24D-09 62028.7
5.83D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4793 -2575.6723997214 1.36D-12 4.35D-11 8.24D-09 62041.8
5.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4794 -2575.6723997214 -5.00D-12 3.78D-12 8.24D-09 62054.9
3.97D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4795 -2575.6723997214 2.00D-11 1.36D-11 8.24D-09 62067.9
1.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4796 -2575.6723997214 -3.41D-11 7.34D-11 8.24D-09 62081.0
8.48D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4797 -2575.6723997214 4.14D-11 7.48D-11 8.24D-09 62094.1
8.70D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4798 -2575.6723997213 2.96D-11 3.84D-11 8.24D-09 62107.1
4.27D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4799 -2575.6723997214 -8.00D-11 2.48D-11 8.24D-09 62120.3
2.71D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4800 -2575.6723997214 3.64D-11 3.38D-12 8.24D-09 62133.4
3.66D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4801 -2575.6723997214 -1.32D-11 1.52D-11 8.24D-09 62146.5
1.74D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4802 -2575.6723997214 2.82D-11 9.12D-11 8.24D-09 62159.6
1.06D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4803 -2575.6723997214 -2.18D-11 8.67D-11 8.24D-09 62172.7
1.01D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4804 -2575.6723997214 -1.09D-11 2.66D-11 8.24D-09 62185.9
2.92D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4805 -2575.6723997214 2.77D-11 1.62D-11 8.24D-09 62198.9
1.69D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4806 -2575.6723997214 -1.09D-11 1.31D-10 8.24D-09 62212.1
1.53D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4807 -2575.6723997214 -1.96D-11 1.14D-10 8.24D-09 62225.2
1.32D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4808 -2575.6723997214 2.05D-11 5.65D-12 8.24D-09 62238.3
5.79D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4809 -2575.6723997214 -1.50D-11 1.64D-11 8.24D-09 62251.3
1.76D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4810 -2575.6723997213 5.68D-11 7.07D-11 8.24D-09 62264.4
8.05D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4811 -2575.6723997214 -7.78D-11 8.78D-11 8.24D-09 62277.6
1.02D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4812 -2575.6723997214 1.18D-11 3.24D-11 8.24D-09 62290.8
3.76D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4813 -2575.6723997214 2.77D-11 1.76D-12 8.24D-09 62303.9
2.00D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4814 -2575.6723997214 -5.46D-12 1.04D-11 8.24D-09 62316.9
1.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4815 -2575.6723997214 3.64D-12 6.62D-11 8.24D-09 62330.0
7.71D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4816 -2575.6723997214 -1.77D-11 5.70D-11 8.24D-09 62343.0
6.64D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4817 -2575.6723997214 -5.00D-12 6.35D-12 8.24D-09 62356.2
6.68D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4818 -2575.6723997214 1.36D-11 2.75D-11 8.24D-09 62369.3
3.11D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4819 -2575.6723997214 -3.68D-11 1.58D-10 8.24D-09 62382.4
1.84D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4820 -2575.6723997214 6.64D-11 1.55D-10 8.24D-09 62395.5
1.81D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4821 -2575.6723997214 -9.55D-12 2.30D-11 8.24D-09 62408.7
2.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4822 -2575.6723997214 -1.14D-11 1.39D-12 8.24D-09 62421.8
1.42D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4823 -2575.6723997214 -1.96D-11 3.45D-12 8.24D-09 62434.8
3.56D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4824 -2575.6723997214 1.00D-11 1.04D-11 8.24D-09 62447.9
1.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4825 -2575.6723997214 -3.73D-11 4.78D-11 8.24D-09 62461.0
5.47D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4826 -2575.6723997214 4.91D-11 5.75D-11 8.24D-09 62474.1
6.68D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4827 -2575.6723997214 1.73D-11 1.98D-11 8.24D-09 62487.2
2.30D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4828 -2575.6723997214 -2.18D-11 5.17D-12 8.24D-09 62500.3
5.98D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4829 -2575.6723997214 -1.05D-11 3.25D-11 8.24D-09 62513.3
3.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4830 -2575.6723997214 -1.68D-11 2.09D-10 8.24D-09 62526.5
2.44D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4831 -2575.6723997214 4.09D-11 1.82D-10 8.24D-09 62539.7
2.12D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4832 -2575.6723997214 -1.64D-11 1.00D-11 8.24D-09 62552.8
1.01D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4833 -2575.6723997214 -2.09D-11 2.45D-11 8.24D-09 62565.9
2.54D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4834 -2575.6723997214 4.00D-11 2.22D-11 8.24D-09 62579.0
2.44D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4835 -2575.6723997214 -3.05D-11 6.29D-11 8.24D-09 62592.8
7.33D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4836 -2575.6723997214 8.19D-12 5.25D-11 8.24D-09 62605.9
6.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4837 -2575.6723997214 6.37D-12 3.90D-12 8.24D-09 62619.0
4.20D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4838 -2575.6723997214 7.28D-12 8.07D-12 8.24D-09 62632.2
8.47D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4839 -2575.6723997214 -5.00D-11 2.93D-11 8.24D-09 62645.8
3.27D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4840 -2575.6723997214 6.18D-11 3.99D-11 8.24D-09 62658.9
4.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4841 -2575.6723997214 -4.55D-13 5.36D-11 8.24D-09 62672.0
6.20D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4842 -2575.6723997214 -3.82D-11 3.45D-11 8.24D-09 62685.1
3.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4843 -2575.6723997214 1.00D-11 1.23D-11 8.24D-09 62698.2
1.43D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4844 -2575.6723997214 0.00D+00 7.92D-11 8.24D-09 62711.3
9.23D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4845 -2575.6723997214 -9.09D-13 6.98D-11 8.24D-09 62724.5
8.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4846 -2575.6723997214 -5.91D-12 1.92D-12 8.24D-09 62737.7
2.22D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4847 -2575.6723997214 5.91D-12 5.13D-12 8.24D-09 62750.8
5.96D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4848 -2575.6723997214 -9.09D-13 3.29D-11 8.24D-09 62763.9
3.83D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4849 -2575.6723997214 3.64D-12 2.12D-10 8.24D-09 62777.1
2.47D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4850 -2575.6723997214 -5.00D-12 1.83D-10 8.24D-09 62790.2
2.14D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4851 -2575.6723997214 -3.18D-12 4.97D-12 8.24D-09 62803.3
5.06D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4852 -2575.6723997214 -5.91D-12 1.26D-11 8.24D-09 62816.4
1.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4853 -2575.6723997214 3.73D-11 4.07D-11 8.24D-09 62829.5
4.47D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4854 -2575.6723997214 -4.23D-11 5.15D-11 8.24D-09 62842.8
5.93D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4855 -2575.6723997214 -7.28D-12 2.45D-11 8.24D-09 62855.9
2.85D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4856 -2575.6723997214 3.09D-11 9.27D-12 8.24D-09 62869.0
1.08D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4857 -2575.6723997214 -6.37D-12 5.99D-11 8.24D-09 62882.1
6.98D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4858 -2575.6723997214 -4.55D-13 5.34D-11 8.24D-09 62895.2
6.22D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4859 -2575.6723997214 4.55D-13 1.37D-12 8.24D-09 62908.3
1.52D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4860 -2575.6723997214 5.46D-12 1.98D-11 8.24D-09 62921.4
1.98D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4861 -2575.6723997214 -9.55D-12 2.92D-11 8.24D-09 62934.4
3.19D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4862 -2575.6723997214 1.09D-11 1.42D-10 8.24D-09 62947.5
1.65D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4863 -2575.6723997214 -5.00D-12 1.27D-10 8.24D-09 62960.6
1.48D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4864 -2575.6723997214 -1.59D-11 1.67D-11 8.24D-09 62973.7
1.76D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4865 -2575.6723997213 6.87D-11 4.12D-11 8.24D-09 62987.0
4.34D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4866 -2575.6723997214 -8.82D-11 4.33D-11 8.24D-09 63000.1
4.85D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4867 -2575.6723997214 2.41D-11 1.02D-10 8.24D-09 63013.1
1.18D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4868 -2575.6723997214 2.05D-11 8.27D-11 8.24D-09 63026.3
9.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4869 -2575.6723997214 -2.18D-11 2.87D-12 8.24D-09 63039.4
3.29D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4870 -2575.6723997214 5.46D-12 2.08D-11 8.24D-09 63052.5
2.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4871 -2575.6723997214 4.55D-12 1.33D-10 8.24D-09 63065.6
1.55D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4872 -2575.6723997214 -8.64D-12 1.17D-10 8.24D-09 63078.8
1.36D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4873 -2575.6723997214 -4.09D-12 8.03D-12 8.24D-09 63091.9
8.25D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4874 -2575.6723997214 3.55D-11 1.92D-11 8.24D-09 63105.0
1.97D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4875 -2575.6723997214 -6.46D-11 5.39D-11 8.24D-09 63118.1
5.76D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4876 -2575.6723997214 8.46D-11 6.30D-11 8.24D-09 63131.3
7.15D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4877 -2575.6723997214 -5.73D-11 3.23D-11 8.24D-09 63144.5
3.76D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4878 -2575.6723997214 1.18D-11 2.40D-11 8.24D-09 63157.7
2.79D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4879 -2575.6723997214 -5.91D-12 1.54D-10 8.24D-09 63170.7
1.80D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4880 -2575.6723997214 3.18D-12 1.34D-10 8.24D-09 63183.8
1.57D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4881 -2575.6723997214 -1.00D-11 6.83D-12 8.24D-09 63196.9
7.03D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4882 -2575.6723997214 4.00D-11 1.69D-11 8.24D-09 63210.1
1.75D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4883 -2575.6723997214 -6.00D-11 5.44D-11 8.24D-09 63223.2
5.97D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4884 -2575.6723997213 9.78D-11 7.04D-11 8.24D-09 63236.4
8.09D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4885 -2575.6723997214 -7.00D-11 2.89D-11 8.24D-09 63249.5
3.36D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4886 -2575.6723997214 1.82D-12 2.68D-11 8.24D-09 63262.6
3.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4887 -2575.6723997214 -5.00D-12 1.73D-10 8.24D-09 63275.7
2.02D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4888 -2575.6723997214 1.55D-11 1.50D-10 8.24D-09 63288.9
1.75D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4889 -2575.6723997214 -1.55D-11 8.01D-13 8.24D-09 63302.0
8.97D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4890 -2575.6723997214 -4.55D-13 5.52D-12 8.24D-09 63315.1
6.41D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4891 -2575.6723997214 1.32D-11 3.51D-11 8.24D-09 63328.1
4.09D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4892 -2575.6723997214 -1.41D-11 2.26D-10 8.24D-09 63341.4
2.64D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4893 -2575.6723997214 1.23D-11 1.97D-10 8.24D-09 63354.5
2.29D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4894 -2575.6723997214 -7.73D-12 8.01D-12 8.24D-09 63367.7
8.19D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4895 -2575.6723997214 -2.05D-11 1.92D-11 8.24D-09 63380.9
1.95D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4896 -2575.6723997213 7.59D-11 4.88D-11 8.24D-09 63394.0
5.09D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4897 -2575.6723997214 -8.32D-11 4.76D-11 8.24D-09 63407.1
5.26D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4898 -2575.6723997214 1.32D-11 1.15D-10 8.24D-09 63420.2
1.33D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4899 -2575.6723997214 3.32D-11 9.46D-11 8.24D-09 63433.4
1.10D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4900 -2575.6723997214 -1.05D-11 1.20D-13 8.24D-09 63446.5
1.32D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4901 -2575.6723997214 -8.19D-12 4.31D-12 8.24D-09 63459.6
5.02D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4902 -2575.6723997214 6.82D-12 2.78D-11 8.24D-09 63472.7
3.24D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4903 -2575.6723997214 9.55D-12 1.80D-10 8.24D-09 63485.9
2.09D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4904 -2575.6723997214 -3.64D-12 1.56D-10 8.24D-09 63499.0
1.82D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4905 -2575.6723997214 -1.23D-11 1.77D-12 8.24D-09 63512.1
1.89D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4906 -2575.6723997214 -4.55D-12 5.41D-12 8.24D-09 63525.1
6.01D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4907 -2575.6723997214 -1.68D-11 2.85D-11 8.24D-09 63538.2
3.29D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4908 -2575.6723997214 4.91D-11 1.78D-10 8.24D-09 63551.3
2.07D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4909 -2575.6723997214 -1.09D-11 1.61D-10 8.24D-09 63564.4
1.87D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4910 -2575.6723997214 -5.82D-11 2.81D-11 8.24D-09 63577.6
2.97D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4911 -2575.6723997214 5.37D-11 1.86D-11 8.24D-09 63590.6
1.93D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4912 -2575.6723997214 -7.73D-12 3.45D-12 8.24D-09 63603.7
4.01D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4913 -2575.6723997214 1.27D-11 2.22D-11 8.24D-09 63616.8
2.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4914 -2575.6723997214 -1.55D-11 1.43D-10 8.24D-09 63630.0
1.67D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4915 -2575.6723997214 1.50D-11 1.24D-10 8.24D-09 63643.1
1.45D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4916 -2575.6723997214 -1.41D-11 2.14D-12 8.24D-09 63656.3
2.18D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4917 -2575.6723997214 -9.09D-13 5.47D-12 8.24D-09 63669.6
5.70D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4918 -2575.6723997214 -3.27D-11 1.81D-11 8.24D-09 63682.7
2.00D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4919 -2575.6723997214 5.73D-11 9.23D-11 8.24D-09 63695.9
1.06D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4920 -2575.6723997214 -3.09D-11 1.02D-10 8.24D-09 63708.9
1.18D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4921 -2575.6723997214 -7.73D-12 2.63D-11 8.24D-09 63722.0
3.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4922 -2575.6723997214 1.23D-11 5.56D-13 8.24D-09 63735.0
5.82D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4923 -2575.6723997214 6.37D-12 1.81D-12 8.24D-09 63748.1
1.99D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4924 -2575.6723997214 1.36D-12 9.06D-12 8.24D-09 63761.2
1.04D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4925 -2575.6723997214 1.18D-11 6.29D-11 8.24D-09 63774.3
7.10D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4926 -2575.6723997214 -3.14D-11 5.39D-11 8.24D-09 63787.5
6.28D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4927 -2575.6723997214 5.46D-12 2.74D-11 8.24D-09 63800.7
2.78D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4928 -2575.6723997214 2.77D-11 2.98D-11 8.24D-09 63813.9
3.25D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4929 -2575.6723997214 -3.82D-11 3.85D-11 8.24D-09 63826.9
4.42D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4930 -2575.6723997214 1.36D-12 6.57D-11 8.24D-09 63840.1
7.61D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4931 -2575.6723997214 3.23D-11 4.84D-11 8.24D-09 63853.3
5.59D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4932 -2575.6723997214 -1.96D-11 8.01D-12 8.24D-09 63866.4
9.26D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4933 -2575.6723997214 -7.73D-12 5.21D-11 8.24D-09 63879.5
6.07D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4934 -2575.6723997214 1.59D-11 4.35D-11 8.24D-09 63892.7
5.06D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4935 -2575.6723997214 7.28D-12 1.29D-11 8.24D-09 63905.9
1.46D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4936 -2575.6723997214 -3.96D-11 7.45D-11 8.24D-09 63918.9
8.64D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4937 -2575.6723997214 2.77D-11 7.61D-11 8.24D-09 63932.1
8.86D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4938 -2575.6723997214 8.64D-12 2.73D-11 8.24D-09 63945.2
3.00D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4939 -2575.6723997214 -1.14D-11 3.22D-11 8.24D-09 63958.3
3.61D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4940 -2575.6723997214 0.00D+00 1.45D-10 8.24D-09 63971.4
1.69D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4941 -2575.6723997214 2.09D-11 1.11D-10 8.24D-09 63984.6
1.29D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4942 -2575.6723997214 -1.46D-11 1.10D-12 8.24D-09 63997.7
1.27D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4943 -2575.6723997214 -1.36D-12 1.25D-11 8.24D-09 64010.8
1.45D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4944 -2575.6723997214 -3.18D-12 8.04D-11 8.24D-09 64023.9
9.37D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4945 -2575.6723997214 1.09D-11 6.92D-11 8.24D-09 64037.0
8.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4946 -2575.6723997214 4.55D-12 2.72D-12 8.24D-09 64050.1
3.10D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4947 -2575.6723997214 -1.55D-11 2.17D-11 8.24D-09 64063.2
2.52D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4948 -2575.6723997214 -2.59D-11 1.39D-10 8.24D-09 64076.3
1.62D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4949 -2575.6723997214 4.00D-11 1.22D-10 8.24D-09 64089.4
1.42D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4950 -2575.6723997214 -1.18D-11 8.46D-12 8.24D-09 64102.6
8.68D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4951 -2575.6723997214 -3.05D-11 1.99D-11 8.24D-09 64115.7
2.03D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4952 -2575.6723997213 8.59D-11 4.89D-11 8.24D-09 64129.8
5.03D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4953 -2575.6723997215 -1.15D-10 4.09D-11 8.24D-09 64143.8
4.39D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4954 -2575.6723997214 4.73D-11 8.91D-11 8.24D-09 64156.8
1.04D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4955 -2575.6723997214 8.19D-12 7.62D-11 8.24D-09 64170.0
8.87D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4956 -2575.6723997214 2.27D-12 2.53D-13 8.24D-09 64183.1
2.78D-13 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4957 -2575.6723997214 -4.09D-12 9.88D-13 8.24D-09 64196.2
1.14D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4958 -2575.6723997214 -3.64D-12 6.18D-12 8.24D-09 64209.4
7.19D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4959 -2575.6723997214 1.18D-11 3.97D-11 8.24D-09 64222.5
4.63D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4960 -2575.6723997214 6.82D-12 2.57D-10 8.24D-09 64235.6
2.99D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4961 -2575.6723997214 -2.64D-11 2.22D-10 8.24D-09 64248.7
2.59D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4962 -2575.6723997214 -2.27D-12 4.71D-12 8.24D-09 64261.9
4.83D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4963 -2575.6723997214 4.00D-11 1.24D-11 8.24D-09 64275.6
1.31D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4964 -2575.6723997214 -6.37D-11 4.66D-11 8.24D-09 64288.7
5.23D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4965 -2575.6723997214 5.96D-11 5.94D-11 8.24D-09 64301.8
6.87D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4966 -2575.6723997214 -1.00D-11 2.92D-11 8.24D-09 64314.9
3.40D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4967 -2575.6723997214 -6.37D-12 3.55D-11 8.24D-09 64328.1
4.13D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4968 -2575.6723997214 -5.46D-12 2.29D-10 8.24D-09 64341.2
2.67D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4969 -2575.6723997214 -4.09D-12 1.99D-10 8.24D-09 64355.0
2.32D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4970 -2575.6723997214 1.82D-12 4.18D-12 8.24D-09 64368.1
4.31D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4971 -2575.6723997214 -1.36D-12 1.07D-11 8.24D-09 64381.3
1.12D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4972 -2575.6723997214 -2.46D-11 3.87D-11 8.24D-09 64394.4
4.33D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4973 -2575.6723997214 4.73D-11 5.10D-11 8.24D-09 64407.5
5.90D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4974 -2575.6723997214 -2.27D-11 2.44D-11 8.24D-09 64420.6
2.84D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4975 -2575.6723997214 2.73D-12 1.56D-11 8.24D-09 64433.9
1.81D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4976 -2575.6723997214 4.55D-12 1.02D-10 8.24D-09 64447.0
1.18D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4977 -2575.6723997214 9.09D-13 8.75D-11 8.24D-09 64460.3
1.02D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4978 -2575.6723997214 -1.50D-11 1.75D-11 8.24D-09 64473.4
1.74D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4979 -2575.6723997214 3.50D-11 1.60D-11 8.24D-09 64486.6
1.68D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4980 -2575.6723997214 -6.50D-11 5.78D-11 8.24D-09 64499.7
6.45D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4981 -2575.6723997214 6.68D-11 7.63D-11 8.24D-09 64513.0
8.82D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4982 -2575.6723997214 -1.41D-11 3.67D-11 8.24D-09 64526.2
4.27D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4983 -2575.6723997214 -1.55D-11 2.38D-11 8.24D-09 64539.3
2.76D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4984 -2575.6723997214 3.18D-12 1.52D-10 8.24D-09 64552.3
1.77D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4985 -2575.6723997214 -1.36D-12 1.33D-10 8.24D-09 64565.6
1.55D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4986 -2575.6723997214 -2.27D-11 1.02D-11 8.24D-09 64578.8
1.05D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4987 -2575.6723997214 2.82D-11 2.49D-11 8.24D-09 64591.9
2.56D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4988 -2575.6723997214 -2.64D-11 2.04D-11 8.24D-09 64605.0
2.20D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4989 -2575.6723997214 6.82D-12 4.92D-11 8.24D-09 64618.2
5.73D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4990 -2575.6723997214 4.09D-12 4.26D-11 8.24D-09 64631.3
4.97D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4991 -2575.6723997214 7.28D-12 2.94D-12 8.24D-09 64644.5
2.99D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4992 -2575.6723997214 -3.18D-12 7.04D-12 8.24D-09 64657.6
7.20D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4993 -2575.6723997214 2.64D-11 1.79D-11 8.24D-09 64670.8
1.87D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4994 -2575.6723997214 -6.14D-11 5.91D-11 8.24D-09 64684.0
6.51D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4995 -2575.6723997214 7.28D-11 7.60D-11 8.24D-09 64697.3
8.76D-11 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4996 -2575.6723997214 -4.50D-11 3.50D-11 8.24D-09 64710.4
4.07D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4997 -2575.6723997214 1.50D-11 5.02D-12 8.24D-09 64723.6
5.84D-12 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4998 -2575.6723997214 1.64D-11 3.24D-11 8.24D-09 64736.6
3.77D-11 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 4999 -2575.6723997214 -1.46D-11 2.09D-10 8.24D-09 64749.7
2.44D-10 8.35D-09
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 5000 -2575.6723997214 -2.73D-12 1.82D-10 8.24D-09 64763.1
2.12D-10 8.35D-09
Singularity in Pulay matrix. Error and Fock matrices removed.
sigma= 0.10D+00 eFermi= -0.44914 T*S= -2.40E-01 nel(1)= 31.00 nel(2)= 30.00
d= 0,ls=0.0,diis 5001 -2575.6723997214 9.55D-12 1.72D-12 8.24D-09 64776.1
1.90D-12 8.35D-09
Total DFT energy = -2575.672399721394
One electron energy = -4123.684019998041
Coulomb energy = 1391.299027126189
Exchange-Corr. energy = -122.196072164447
Nuclear repulsion energy = 279.148409465195
Numeric. integr. density = 60.999999862680
Total iterative time = 64451.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475385D+02
MO Center= -6.0D-15, -5.4D-01, -1.1D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913267D+01
MO Center= -1.8D-03, 5.1D-01, 1.7D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.462787 2 S s 158 0.462340 3 S s
120 0.290705 2 S s 157 0.290424 3 S s
Vector 3 Occ=1.000000D+00 E=-8.913267D+01
MO Center= 1.8D-03, 5.1D-01, 9.8D-16, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.462341 2 S s 158 -0.462788 3 S s
120 0.290424 2 S s 157 -0.290705 3 S s
Vector 4 Occ=1.000000D+00 E=-4.248738D+01
MO Center= -2.4D-13, -5.4D-01, -4.2D-13, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986422 1 Zn s 3 -0.045168 1 Zn s
4 0.033628 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.746450D+01
MO Center= -4.6D-14, -5.4D-01, 3.1D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998893 1 Zn pz
Vector 6 Occ=1.000000D+00 E=-3.746441D+01
MO Center= 1.1D-12, -5.4D-01, -2.7D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998889 1 Zn py
Vector 7 Occ=1.000000D+00 E=-3.746351D+01
MO Center= -1.1D-12, -5.4D-01, -1.4D-14, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998878 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.214170D+00
MO Center= -1.2D-03, 5.1D-01, 9.3D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.417177 2 S s 160 0.416897 3 S s
122 0.369082 2 S s 159 0.368834 3 S s
121 -0.226796 2 S s 158 -0.226644 3 S s
120 -0.084618 2 S s 157 -0.084561 3 S s
Vector 9 Occ=1.000000D+00 E=-8.214170D+00
MO Center= 1.2D-03, 5.1D-01, 7.6D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.417033 2 S s 160 -0.417314 3 S s
122 0.368850 2 S s 159 -0.369098 3 S s
121 -0.226645 2 S s 158 0.226798 3 S s
120 -0.084561 2 S s 157 0.084617 3 S s
Vector 10 Occ=1.000000D+00 E=-6.175192D+00
MO Center= -4.9D-04, 5.1D-01, 5.5D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.376660 2 S py 167 0.376559 3 S py
129 0.329122 2 S px 166 -0.329034 3 S px
127 0.201411 2 S py 164 0.201357 3 S py
126 0.176020 2 S px 163 -0.175972 3 S px
137 0.031521 2 S py 174 0.031513 3 S py
Vector 11 Occ=1.000000D+00 E=-6.175191D+00
MO Center= 4.9D-04, 5.1D-01, 3.2D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.376687 2 S py 167 -0.376788 3 S py
129 0.328902 2 S px 166 0.328990 3 S px
127 0.201424 2 S py 164 -0.201478 3 S py
126 0.175895 2 S px 163 0.175942 3 S px
137 0.031508 2 S py 174 -0.031516 3 S py
Vector 12 Occ=1.000000D+00 E=-6.174820D+00
MO Center= -3.0D-03, 5.1D-01, -5.3D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.500563 2 S pz 168 0.499736 3 S pz
128 0.267681 2 S pz 165 0.267239 3 S pz
138 0.041954 2 S pz 175 0.041885 3 S pz
Vector 13 Occ=1.000000D+00 E=-6.174820D+00
MO Center= 3.0D-03, 5.1D-01, -7.9D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.499739 2 S pz 168 -0.500566 3 S pz
128 0.267239 2 S pz 165 -0.267681 3 S pz
138 0.041874 2 S pz 175 -0.041943 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.173052D+00
MO Center= -3.4D-03, 5.1D-01, 4.5D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.376935 2 S px 166 0.376229 3 S px
130 -0.329221 2 S py 167 0.328604 3 S py
126 0.201628 2 S px 163 0.201250 3 S px
127 -0.176081 2 S py 164 0.175751 3 S py
136 0.032360 2 S px 173 0.032299 3 S px
Vector 15 Occ=1.000000D+00 E=-6.173052D+00
MO Center= 3.4D-03, 5.1D-01, 3.8D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.376106 2 S px 166 -0.376812 3 S px
130 -0.328755 2 S py 167 -0.329372 3 S py
126 0.201183 2 S px 163 -0.201561 3 S px
127 -0.175827 2 S py 164 -0.176157 3 S py
136 0.032225 2 S px 173 -0.032285 3 S px
Vector 16 Occ=1.000000D+00 E=-5.122547D+00
MO Center= -6.1D-11, -5.4D-01, 2.8D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621167 1 Zn s 4 0.314683 1 Zn s
5 -0.146409 1 Zn s 30 0.146307 1 Zn dxx
33 0.146126 1 Zn dyy 35 0.145673 1 Zn dzz
6 0.087739 1 Zn s 48 0.069294 1 Zn dxx
51 0.068815 1 Zn dyy 53 0.068587 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.513565D+00
MO Center= -1.4D-10, -5.4D-01, 2.1D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984922 1 Zn py 19 -0.027349 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.512942D+00
MO Center= 1.5D-10, -5.4D-01, 4.5D-13, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985587 1 Zn px 18 -0.027709 1 Zn px
Vector 19 Occ=1.000000D+00 E=-3.512453D+00
MO Center= -1.8D-11, -5.4D-01, -2.8D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984903 1 Zn pz 20 -0.026541 1 Zn pz
Vector 20 Occ=1.000000D+00 E=-9.562604D-01
MO Center= -2.0D-08, 3.5D-01, -3.8D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.473840 2 S s 161 0.473840 3 S s
123 -0.242788 2 S s 160 -0.242788 3 S s
30 0.191173 1 Zn dxx 125 0.187634 2 S s
162 0.187634 3 S s 122 -0.149868 2 S s
159 -0.149868 3 S s 35 -0.137565 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-9.430888D-01
MO Center= 2.3D-08, 3.7D-01, -7.6D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.489084 2 S s 161 -0.489084 3 S s
31 -0.415606 1 Zn dxy 123 -0.249477 2 S s
160 0.249477 3 S s 125 0.195264 2 S s
162 -0.195264 3 S s 122 -0.153747 2 S s
159 0.153747 3 S s 121 0.071192 2 S s
Vector 22 Occ=9.999995D-01 E=-7.945520D-01
MO Center= -1.8D-09, -5.0D-01, -8.9D-12, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.914887 1 Zn dyy 30 -0.645588 1 Zn dxx
35 -0.259547 1 Zn dzz 51 0.125835 1 Zn dyy
48 -0.088662 1 Zn dxx 124 0.054219 2 S s
161 0.054219 3 S s 140 0.038800 2 S py
177 0.038800 3 S py 123 -0.025867 2 S s
Vector 23 Occ=9.999995D-01 E=-7.940594D-01
MO Center= -1.1D-10, -5.3D-01, 5.3D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.636055 1 Zn dxz 50 0.219017 1 Zn dxz
141 -0.036740 2 S pz 178 0.036740 3 S pz
44 0.034650 1 Zn dxz
Vector 24 Occ=9.999994D-01 E=-7.920999D-01
MO Center= 1.1D-10, -5.3D-01, 3.3D-13, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.651678 1 Zn dyz 52 0.208386 1 Zn dyz
46 0.035266 1 Zn dyz
Vector 25 Occ=9.999993D-01 E=-7.899410D-01
MO Center= -3.8D-09, -4.3D-01, 2.2D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.566154 1 Zn dxy 49 0.204348 1 Zn dxy
124 0.152060 2 S s 161 -0.152060 3 S s
123 -0.074960 2 S s 160 0.074960 3 S s
125 0.060243 2 S s 162 -0.060242 3 S s
139 -0.056446 2 S px 176 -0.056446 3 S px
Vector 26 Occ=9.999992D-01 E=-7.885683D-01
MO Center= 2.8D-09, -4.6D-01, -5.2D-13, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.905311 1 Zn dzz 30 -0.641538 1 Zn dxx
33 -0.248896 1 Zn dyy 53 0.123496 1 Zn dzz
124 0.113761 2 S s 161 0.113761 3 S s
48 -0.075315 1 Zn dxx 123 -0.055989 2 S s
160 -0.055989 3 S s 125 0.047920 2 S s
Vector 27 Occ=9.840376D-01 E=-6.008419D-01
MO Center= 6.1D-09, 2.8D-01, 2.5D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.338132 1 Zn s 139 -0.291972 2 S px
176 0.291972 3 S px 3 0.182410 1 Zn s
35 -0.169611 1 Zn dzz 124 0.156533 2 S s
161 0.156533 3 S s 136 -0.150281 2 S px
173 0.150281 3 S px 125 0.141680 2 S s
Vector 28 Occ=8.864521D-01 E=-5.345522D-01
MO Center= -2.2D-09, 3.9D-01, 2.5D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.334699 2 S py 177 -0.334699 3 S py
31 -0.232553 1 Zn dxy 139 -0.224812 2 S px
176 -0.224812 3 S px 137 0.164573 2 S py
174 -0.164573 3 S py 143 0.125012 2 S py
180 -0.125012 3 S py 15 0.120484 1 Zn px
Vector 29 Occ=8.369438D-01 E=-5.185788D-01
MO Center= -4.7D-09, 4.1D-01, -4.7D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.413472 2 S pz 178 0.413472 3 S pz
138 0.200702 2 S pz 175 0.200702 3 S pz
144 0.186473 2 S pz 181 0.186473 3 S pz
34 -0.154834 1 Zn dyz 131 -0.137771 2 S pz
168 -0.137771 3 S pz 17 0.082777 1 Zn pz
Vector 30 Occ=8.308947D-01 E=-5.168628D-01
MO Center= -1.2D-08, 3.5D-01, 1.2D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.357273 2 S py 177 0.357273 3 S py
139 0.192660 2 S px 176 -0.192660 3 S px
137 0.175596 2 S py 174 0.175596 3 S py
143 0.152790 2 S py 180 0.152790 3 S py
33 -0.148328 1 Zn dyy 30 0.125091 1 Zn dxx
Vector 31 Occ=7.419538D-01 E=-4.950608D-01
MO Center= 5.4D-09, 4.7D-01, 1.3D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.441968 2 S pz 178 -0.441968 3 S pz
32 0.263813 1 Zn dxz 138 0.213818 2 S pz
175 -0.213818 3 S pz 144 0.203785 2 S pz
181 -0.203785 3 S pz 131 -0.145902 2 S pz
168 0.145902 3 S pz 128 -0.076971 2 S pz
Vector 32 Occ=6.952136D-01 E=-4.852534D-01
MO Center= 5.3D-09, 4.4D-01, -3.7D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.368130 2 S px 176 0.368130 3 S px
31 0.288271 1 Zn dxy 140 0.261363 2 S py
177 -0.261363 3 S py 136 0.179308 2 S px
173 0.179308 3 S px 142 0.169023 2 S px
179 0.169023 3 S px 143 0.137989 2 S py
Vector 33 Occ=2.399676D-02 E=-3.093176D-01
MO Center= 1.0D-09, -8.6D-01, -4.1D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.435408 1 Zn s 140 -0.225992 2 S py
177 -0.225992 3 S py 16 0.221628 1 Zn py
30 -0.198419 1 Zn dxx 19 0.187552 1 Zn py
143 -0.176837 2 S py 180 -0.176837 3 S py
25 0.161226 1 Zn py 139 0.142129 2 S px
Vector 34 Occ=4.937987D-04 E=-2.162191D-01
MO Center= 1.0D-09, -4.9D-01, -3.7D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.589509 1 Zn pz 17 0.412982 1 Zn pz
20 0.346575 1 Zn pz 144 -0.206986 2 S pz
181 -0.206986 3 S pz 141 -0.201157 2 S pz
178 -0.201157 3 S pz 153 0.124474 2 S dxz
190 -0.124474 3 S dxz 138 -0.093641 2 S pz
Vector 35 Occ=1.054669D-05 E=-1.484108D-01
MO Center= -1.8D-08, 5.7D-01, -1.5D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.128151 1 Zn s 25 0.816124 1 Zn py
8 0.453906 1 Zn s 132 -0.259582 2 S s
169 -0.259582 3 S s 124 -0.255133 2 S s
161 -0.255133 3 S s 125 -0.198497 2 S s
162 -0.198498 3 S s 16 0.194626 1 Zn py
Vector 36 Occ=3.587822D-06 E=-1.317641D-01
MO Center= 8.5D-08, -6.5D-01, -1.7D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.916117 1 Zn px 27 0.410675 1 Zn px
125 0.300655 2 S s 162 -0.300655 3 S s
55 -0.252415 1 Zn dxy 124 0.218376 2 S s
161 -0.218376 3 S s 132 0.166588 2 S s
169 -0.166588 3 S s 31 0.159392 1 Zn dxy
Vector 37 Occ=2.201279D-06 E=-1.244808D-01
MO Center= -4.0D-08, -9.4D-01, -2.6D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.772900 1 Zn s 132 -1.721264 2 S s
169 -1.721264 3 S s 25 1.120763 1 Zn py
4 -0.719576 1 Zn s 8 -0.653601 1 Zn s
133 -0.581458 2 S px 170 0.581458 3 S px
142 -0.435354 2 S px 179 0.435354 3 S px
Vector 38 Occ=2.702729D-07 E=-9.478799D-02
MO Center= -3.1D-09, 1.2D-02, 7.6D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.783483 1 Zn pz 135 0.299695 2 S pz
172 0.299695 3 S pz 26 -0.288477 1 Zn pz
17 -0.200350 1 Zn pz 58 -0.197141 1 Zn dyz
20 -0.165854 1 Zn pz 153 -0.110890 2 S dxz
190 0.110890 3 S dxz 141 -0.090606 2 S pz
Vector 39 Occ=2.355398D-07 E=-9.292121D-02
MO Center= 2.5D-09, 2.9D-01, -9.2D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.678693 1 Zn s 132 -1.393660 2 S s
169 -1.393660 3 S s 25 1.111042 1 Zn py
28 -0.656208 1 Zn py 133 -0.619888 2 S px
170 0.619888 3 S px 16 0.243329 1 Zn py
54 -0.224666 1 Zn dxx 142 -0.219509 2 S px
Vector 40 Occ=4.400864D-08 E=-7.084971D-02
MO Center= -3.9D-08, 4.9D-01, 1.5D-10, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.946511 1 Zn s 132 -1.928256 2 S s
169 -1.928256 3 S s 25 1.232509 1 Zn py
57 -0.687727 1 Zn dyy 8 -0.633537 1 Zn s
54 -0.517664 1 Zn dxx 142 -0.291651 2 S px
179 0.291651 3 S px 59 -0.280716 1 Zn dzz
Vector 41 Occ=3.734737D-08 E=-6.875488D-02
MO Center= 2.1D-08, -5.3D-01, -7.6D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.499350 1 Zn px 132 2.084048 2 S s
169 -2.084048 3 S s 27 -0.654557 1 Zn px
143 -0.413195 2 S py 180 0.413195 3 S py
134 -0.408715 2 S py 171 0.408715 3 S py
55 -0.382182 1 Zn dxy 142 0.304951 2 S px
Vector 42 Occ=3.148970D-08 E=-6.658879D-02
MO Center= 1.5D-08, 9.4D-01, -1.3D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.244574 2 S py 171 -1.244574 3 S py
132 -0.944444 2 S s 169 0.944444 3 S s
24 -0.811143 1 Zn px 133 -0.788802 2 S px
170 -0.788802 3 S px 27 0.292570 1 Zn px
143 -0.183145 2 S py 180 0.183145 3 S py
Vector 43 Occ=2.004657D-08 E=-6.090987D-02
MO Center= -2.5D-08, 4.4D-01, 7.1D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.279843 2 S pz 172 -1.279843 3 S pz
144 -0.448176 2 S pz 181 0.448176 3 S pz
56 -0.153849 1 Zn dxz 141 -0.148009 2 S pz
178 0.148009 3 S pz 153 -0.112474 2 S dxz
190 -0.112474 3 S dxz 138 -0.083583 2 S pz
Vector 44 Occ=1.336489D-08 E=-5.587749D-02
MO Center= 2.3D-08, -3.1D-01, 5.4D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.179169 2 S pz 172 1.179170 3 S pz
58 1.161852 1 Zn dyz 29 -0.840517 1 Zn pz
144 -0.598336 2 S pz 181 -0.598336 3 S pz
26 -0.438549 1 Zn pz 155 0.160798 2 S dyz
192 0.160798 3 S dyz 17 0.155745 1 Zn pz
Vector 45 Occ=9.582654D-09 E=-5.179309D-02
MO Center= 1.5D-09, 9.4D-01, 1.1D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.491478 1 Zn s 132 -4.166640 2 S s
169 -4.166639 3 S s 8 1.870428 1 Zn s
25 1.523475 1 Zn py 133 -1.199542 2 S px
170 1.199542 3 S px 28 1.076905 1 Zn py
54 0.723871 1 Zn dxx 143 0.547877 2 S py
Vector 46 Occ=6.563547D-09 E=-4.719473D-02
MO Center= -1.6D-08, -1.8D+00, -1.9D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.879931 2 S s 169 1.879931 3 S s
8 -1.508818 1 Zn s 134 -1.108956 2 S py
171 -1.108956 3 S py 28 0.658960 1 Zn py
142 0.523323 2 S px 179 -0.523323 3 S px
7 -0.477812 1 Zn s 57 -0.427461 1 Zn dyy
Vector 47 Occ=2.510466D-09 E=-3.573433D-02
MO Center= -2.0D-09, 7.0D-01, 1.7D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.936211 2 S s 169 -4.936211 3 S s
24 2.286263 1 Zn px 133 2.035226 2 S px
170 2.035226 3 S px 125 -0.738742 2 S s
162 0.738742 3 S s 143 -0.478784 2 S py
180 0.478784 3 S py 27 0.437139 1 Zn px
Vector 48 Occ=0.000000D+00 E=-2.006780D-02
MO Center= 9.0D-09, -9.1D-01, 2.7D-09, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.379731 2 S s 169 -2.379731 3 S s
27 2.113992 1 Zn px 24 1.346763 1 Zn px
133 -1.163887 2 S px 170 -1.163887 3 S px
134 -1.029694 2 S py 171 1.029694 3 S py
142 0.571962 2 S px 179 0.571962 3 S px
Vector 49 Occ=0.000000D+00 E=-1.706669D-02
MO Center= 8.7D-09, -7.2D-01, -1.5D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.317222 1 Zn dyz 29 1.275739 1 Zn pz
135 -1.016690 2 S pz 172 -1.016690 3 S pz
26 0.252299 1 Zn pz 153 0.245693 2 S dxz
190 -0.245693 3 S dxz 34 -0.115413 1 Zn dyz
40 -0.092687 1 Zn dyz 17 0.087875 1 Zn pz
Vector 50 Occ=0.000000D+00 E=-1.604657D-02
MO Center= -5.7D-09, -2.0D-01, -1.1D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.182955 1 Zn dxz 144 0.739040 2 S pz
181 -0.739040 3 S pz 155 0.339030 2 S dyz
192 -0.339030 3 S dyz 32 -0.184251 1 Zn dxz
153 -0.181633 2 S dxz 190 -0.181633 3 S dxz
38 -0.129068 1 Zn dxz 50 -0.110085 1 Zn dxz
Vector 51 Occ=0.000000D+00 E=-1.031757D-02
MO Center= 4.9D-09, 7.9D-01, 1.2D-08, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.345822 1 Zn s 8 -3.182120 1 Zn s
132 -3.185188 2 S s 169 -3.185188 3 S s
133 -2.017089 2 S px 170 2.017089 3 S px
134 1.729540 2 S py 171 1.729540 3 S py
57 -1.381751 1 Zn dyy 25 1.129061 1 Zn py
Vector 52 Occ=0.000000D+00 E=-2.696169D-03
MO Center= -9.2D-11, -1.7D+00, 2.2D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.989542 1 Zn s 132 -4.181883 2 S s
169 -4.181883 3 S s 54 -1.331528 1 Zn dxx
133 -1.272266 2 S px 170 1.272266 3 S px
59 -1.184553 1 Zn dzz 28 1.136310 1 Zn py
8 -0.961828 1 Zn s 125 0.822572 2 S s
Vector 53 Occ=0.000000D+00 E= 4.062511D-02
MO Center= 1.4D-09, -1.4D-01, -1.8D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.729004 1 Zn pz 17 -0.848823 1 Zn pz
58 0.729106 1 Zn dyz 20 -0.694818 1 Zn pz
29 -0.678574 1 Zn pz 135 -0.592861 2 S pz
172 -0.592861 3 S pz 14 -0.282558 1 Zn pz
89 0.252483 1 Zn fzzz 87 0.247248 1 Zn fyyz
Vector 54 Occ=0.000000D+00 E= 5.780068D-02
MO Center= 3.3D-07, -1.0D-01, 3.0D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.493597 1 Zn s 132 -5.907035 2 S s
169 -5.907036 3 S s 25 4.508783 1 Zn py
133 -2.516575 2 S px 170 2.516576 3 S px
57 2.174200 1 Zn dyy 4 1.400610 1 Zn s
134 1.340901 2 S py 171 1.340902 3 S py
Vector 55 Occ=0.000000D+00 E= 6.099131D-02
MO Center= -2.5D-07, 2.1D-01, 4.2D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.400389 2 S s 169 -8.400388 3 S s
24 8.013325 1 Zn px 133 3.394329 2 S px
170 3.394328 3 S px 134 -2.500841 2 S py
171 2.500841 3 S py 15 -1.078418 1 Zn px
18 -0.913087 1 Zn px 55 0.561514 1 Zn dxy
Vector 56 Occ=0.000000D+00 E= 8.761882D-02
MO Center= 7.1D-09, 4.1D-01, 4.2D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.744405 1 Zn s 132 -9.817610 2 S s
169 -9.817605 3 S s 25 6.439545 1 Zn py
125 -2.286698 2 S s 133 -2.296133 2 S px
162 -2.286696 3 S s 170 2.296132 3 S px
59 -2.130776 1 Zn dzz 142 -1.558965 2 S px
Vector 57 Occ=0.000000D+00 E= 8.810904D-02
MO Center= -1.3D-07, -3.7D-01, -4.1D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.147228 1 Zn px 132 7.761177 2 S s
169 -7.761184 3 S s 55 3.958564 1 Zn dxy
125 3.358818 2 S s 162 -3.358819 3 S s
142 2.181946 2 S px 179 2.181947 3 S px
134 -1.590956 2 S py 171 1.590956 3 S py
Vector 58 Occ=0.000000D+00 E= 1.288500D-01
MO Center= -7.4D-08, 3.6D-01, -8.0D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.525111 1 Zn dxx 7 -2.998289 1 Zn s
59 2.160036 1 Zn dzz 57 1.720962 1 Zn dyy
132 -1.487843 2 S s 169 -1.487842 3 S s
5 1.272498 1 Zn s 8 1.234725 1 Zn s
4 1.169996 1 Zn s 133 -1.133874 2 S px
Vector 59 Occ=0.000000D+00 E= 1.414605D-01
MO Center= 7.1D-08, 5.7D-01, -3.8D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.060368 2 S s 169 -2.060368 3 S s
133 1.968715 2 S px 170 1.968715 3 S px
142 -1.252863 2 S px 179 -1.252863 3 S px
24 0.812325 1 Zn px 125 -0.794075 2 S s
162 0.794075 3 S s 55 0.747088 1 Zn dxy
Vector 60 Occ=0.000000D+00 E= 1.515670D-01
MO Center= -1.3D-08, 4.5D-01, 2.2D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.860849 2 S dxz 190 0.860849 3 S dxz
135 0.806863 2 S pz 172 -0.806863 3 S pz
144 -0.768826 2 S pz 181 0.768826 3 S pz
155 0.474655 2 S dyz 192 -0.474655 3 S dyz
56 0.297794 1 Zn dxz 50 -0.258311 1 Zn dxz
Vector 61 Occ=0.000000D+00 E= 1.684332D-01
MO Center= -1.7D-07, 6.4D-01, -2.6D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.082370 2 S s 169 -2.082370 3 S s
24 2.031981 1 Zn px 143 -1.928505 2 S py
180 1.928505 3 S py 133 1.512186 2 S px
170 1.512186 3 S px 134 1.173436 2 S py
171 -1.173435 3 S py 27 -0.641194 1 Zn px
Vector 62 Occ=0.000000D+00 E= 1.709418D-01
MO Center= -2.7D-08, 5.7D-01, 2.6D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.848128 2 S pz 181 -1.848128 3 S pz
135 -1.477565 2 S pz 172 1.477565 3 S pz
141 -0.617599 2 S pz 178 0.617599 3 S pz
155 0.382831 2 S dyz 192 -0.382831 3 S dyz
153 0.259022 2 S dxz 190 0.259022 3 S dxz
Vector 63 Occ=0.000000D+00 E= 1.720498D-01
MO Center= 1.9D-07, -5.4D-01, -8.0D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -2.775954 2 S s 169 -2.775953 3 S s
54 2.650329 1 Zn dxx 142 -2.140541 2 S px
179 2.140541 3 S px 57 2.013000 1 Zn dyy
25 1.674196 1 Zn py 59 1.559682 1 Zn dzz
134 1.325450 2 S py 171 1.325450 3 S py
Vector 64 Occ=0.000000D+00 E= 1.740227D-01
MO Center= 2.9D-08, 4.9D-01, 5.5D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.731644 2 S pz 181 1.731644 3 S pz
135 -1.515916 2 S pz 172 -1.515916 3 S pz
29 0.749900 1 Zn pz 155 0.718549 2 S dyz
192 0.718549 3 S dyz 141 -0.474231 2 S pz
178 -0.474231 3 S pz 58 -0.203619 1 Zn dyz
Vector 65 Occ=0.000000D+00 E= 1.901599D-01
MO Center= 1.0D-08, 3.1D-01, -3.0D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -1.363485 2 S pz 181 -1.363485 3 S pz
135 1.263568 2 S pz 172 1.263568 3 S pz
155 0.775627 2 S dyz 192 0.775627 3 S dyz
58 -0.574418 1 Zn dyz 29 -0.496714 1 Zn pz
141 0.434355 2 S pz 178 0.434355 3 S pz
Vector 66 Occ=0.000000D+00 E= 2.008444D-01
MO Center= 2.4D-08, 4.9D-01, 5.7D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.486909 1 Zn s 54 -3.990555 1 Zn dxx
57 -3.603777 1 Zn dyy 59 -3.177821 1 Zn dzz
8 -2.845771 1 Zn s 143 -2.125626 2 S py
180 -2.125626 3 S py 134 1.872349 2 S py
171 1.872349 3 S py 142 1.665858 2 S px
Vector 67 Occ=0.000000D+00 E= 2.337546D-01
MO Center= -1.0D-08, -2.1D-01, -8.4D-11, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.795613 1 Zn s 132 -6.284597 2 S s
169 -6.284596 3 S s 25 2.918997 1 Zn py
59 -2.515580 1 Zn dzz 133 -2.109345 2 S px
170 2.109345 3 S px 125 1.613618 2 S s
162 1.613617 3 S s 57 -1.281894 1 Zn dyy
Vector 68 Occ=0.000000D+00 E= 2.484359D-01
MO Center= -2.1D-08, 8.4D-02, 5.0D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.710519 2 S s 169 -5.710520 3 S s
125 -3.769436 2 S s 162 3.769436 3 S s
24 2.963990 1 Zn px 55 1.746098 1 Zn dxy
124 1.329412 2 S s 161 -1.329412 3 S s
151 1.009693 2 S dxx 188 -1.009693 3 S dxx
Vector 69 Occ=0.000000D+00 E= 2.737647D-01
MO Center= -3.4D-08, 4.5D-01, 5.7D-11, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.958873 1 Zn px 142 1.765018 2 S px
179 1.765018 3 S px 125 1.649266 2 S s
162 -1.649267 3 S s 55 1.472731 1 Zn dxy
132 1.203953 2 S s 169 -1.203953 3 S s
134 -1.066645 2 S py 171 1.066645 3 S py
Vector 70 Occ=0.000000D+00 E= 2.818294D-01
MO Center= -1.4D-09, 3.0D-02, -4.3D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.555889 1 Zn dxz 144 1.240224 2 S pz
181 -1.240224 3 S pz 155 -0.854000 2 S dyz
192 0.854000 3 S dyz 50 -0.798516 1 Zn dxz
153 0.474110 2 S dxz 190 0.474110 3 S dxz
32 0.400695 1 Zn dxz 135 -0.381330 2 S pz
Vector 71 Occ=0.000000D+00 E= 2.993411D-01
MO Center= 2.5D-09, 3.6D-02, -1.3D-09, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.318979 2 S s 162 5.318978 3 S s
7 3.372043 1 Zn s 54 -3.255974 1 Zn dxx
57 -2.807413 1 Zn dyy 59 -1.845101 1 Zn dzz
25 -1.679619 1 Zn py 124 -1.302451 2 S s
161 -1.302451 3 S s 5 -1.063045 1 Zn s
Vector 72 Occ=0.000000D+00 E= 3.014620D-01
MO Center= 2.7D-10, 2.1D-01, 1.6D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.529948 1 Zn dyz 144 -1.140544 2 S pz
181 -1.140544 3 S pz 153 -1.028138 2 S dxz
190 1.028138 3 S dxz 52 -0.620698 1 Zn dyz
17 0.457134 1 Zn pz 135 0.453234 2 S pz
172 0.453234 3 S pz 20 0.361755 1 Zn pz
Vector 73 Occ=0.000000D+00 E= 3.059506D-01
MO Center= 1.0D-08, -5.1D-02, -3.7D-10, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 6.652813 1 Zn px 132 5.188756 2 S s
169 -5.188756 3 S s 55 4.488991 1 Zn dxy
125 3.016969 2 S s 162 -3.016969 3 S s
133 2.130377 2 S px 170 2.130377 3 S px
134 -1.252999 2 S py 171 1.252999 3 S py
Vector 74 Occ=0.000000D+00 E= 3.668126D-01
MO Center= 2.1D-08, 8.5D-03, 3.5D-11, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.391526 2 S s 162 3.391526 3 S s
54 -2.532526 1 Zn dxx 143 -2.014273 2 S py
180 -2.014273 3 S py 57 1.627337 1 Zn dyy
4 1.560178 1 Zn s 5 1.164745 1 Zn s
51 -0.831464 1 Zn dyy 151 -0.808612 2 S dxx
Vector 75 Occ=0.000000D+00 E= 4.790652D-01
MO Center= -8.6D-08, 6.2D-02, -2.9D-09, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.070229 2 S s 162 -7.070229 3 S s
55 3.761787 1 Zn dxy 24 3.083702 1 Zn px
142 2.494955 2 S px 179 2.494955 3 S px
15 2.432935 1 Zn px 18 2.021089 1 Zn px
124 -1.657402 2 S s 161 1.657402 3 S s
Vector 76 Occ=0.000000D+00 E= 4.902388D-01
MO Center= 8.4D-08, 3.3D-01, -2.0D-10, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.323584 2 S s 162 6.323584 3 S s
7 -5.879549 1 Zn s 4 5.799708 1 Zn s
5 5.159569 1 Zn s 59 3.592884 1 Zn dzz
142 2.455781 2 S px 179 -2.455781 3 S px
25 -2.162743 1 Zn py 57 1.744382 1 Zn dyy
Vector 77 Occ=0.000000D+00 E= 5.341661D-01
MO Center= -3.2D-10, -3.9D-01, 3.7D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.757363 1 Zn dyz 58 -1.567487 1 Zn dyz
34 -1.317723 1 Zn dyz 40 0.641271 1 Zn dyz
153 -0.408157 2 S dxz 190 0.408157 3 S dxz
135 0.376755 2 S pz 172 0.376755 3 S pz
116 0.266226 1 Zn gyyyz 118 0.266261 1 Zn gyzzz
Vector 78 Occ=0.000000D+00 E= 5.812691D-01
MO Center= 1.3D-08, -1.6D-01, -3.0D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.554096 1 Zn s 132 -2.439473 2 S s
169 -2.439473 3 S s 51 -1.532532 1 Zn dyy
25 1.361767 1 Zn py 53 0.958083 1 Zn dzz
59 -0.809735 1 Zn dzz 133 -0.778539 2 S px
170 0.778539 3 S px 57 0.665172 1 Zn dyy
Vector 79 Occ=0.000000D+00 E= 5.840500D-01
MO Center= 2.3D-09, -4.7D-01, -9.4D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.924453 1 Zn dxz 56 -1.530609 1 Zn dxz
32 -1.340923 1 Zn dxz 38 0.666254 1 Zn dxz
153 0.553459 2 S dxz 190 0.553459 3 S dxz
155 -0.372678 2 S dyz 192 0.372678 3 S dyz
114 0.275653 1 Zn gxzzz 107 0.270195 1 Zn gxxxz
Vector 80 Occ=0.000000D+00 E= 6.050405D-01
MO Center= -1.1D-08, -4.8D-01, 2.7D-10, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.869374 1 Zn s 54 8.231277 1 Zn dxx
7 -7.894546 1 Zn s 4 7.658229 1 Zn s
57 7.602859 1 Zn dyy 59 6.863053 1 Zn dzz
125 -3.615116 2 S s 162 -3.615117 3 S s
3 2.808331 1 Zn s 6 2.081498 1 Zn s
Vector 81 Occ=0.000000D+00 E= 7.229982D-01
MO Center= -8.3D-10, -5.7D-01, -8.9D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.222253 1 Zn s 132 -5.057746 2 S s
169 -5.057746 3 S s 25 3.142296 1 Zn py
48 -3.052103 1 Zn dxx 125 2.509569 2 S s
162 2.509569 3 S s 59 -2.100010 1 Zn dzz
133 -2.056733 2 S px 170 2.056733 3 S px
Vector 82 Occ=0.000000D+00 E= 7.369609D-01
MO Center= -1.1D-10, -5.4D-01, 5.6D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.579377 1 Zn pz 82 -1.555496 1 Zn fxxz
87 -1.441416 1 Zn fyyz 26 -1.389357 1 Zn pz
89 -1.375165 1 Zn fzzz 20 0.992357 1 Zn pz
14 0.888330 1 Zn pz 52 0.376226 1 Zn dyz
23 -0.353838 1 Zn pz 135 0.342995 2 S pz
Vector 83 Occ=0.000000D+00 E= 7.450118D-01
MO Center= 3.6D-09, -5.6D-01, 2.2D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.787531 1 Zn px 15 -3.300631 1 Zn px
49 -3.218194 1 Zn dxy 132 3.208543 2 S s
169 -3.208543 3 S s 18 -2.407153 1 Zn px
80 1.932210 1 Zn fxxx 83 1.897070 1 Zn fxyy
12 -1.728387 1 Zn px 85 1.723618 1 Zn fxzz
Vector 84 Occ=0.000000D+00 E= 8.058324D-01
MO Center= 2.4D-08, -6.4D-01, 1.4D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.558926 1 Zn s 54 -3.476048 1 Zn dxx
5 -2.496181 1 Zn s 4 -2.475817 1 Zn s
57 -2.475868 1 Zn dyy 59 -2.150126 1 Zn dzz
16 -1.420558 1 Zn py 86 1.356711 1 Zn fyyy
88 1.270313 1 Zn fyzz 3 -1.169244 1 Zn s
Vector 85 Occ=0.000000D+00 E= 8.646768D-01
MO Center= -5.0D-09, -2.3D-01, -1.3D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.119299 1 Zn dxy 132 3.106953 2 S s
169 -3.106953 3 S s 24 2.943606 1 Zn px
55 2.525395 1 Zn dxy 31 1.067514 1 Zn dxy
125 -1.058154 2 S s 162 1.058154 3 S s
133 0.977469 2 S px 170 0.977469 3 S px
Vector 86 Occ=0.000000D+00 E= 1.252317D+00
MO Center= -8.6D-07, 5.2D-01, -1.3D-10, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.960125 2 S s 162 -7.960121 3 S s
151 -2.792108 2 S dxx 188 2.792107 3 S dxx
154 -2.638291 2 S dyy 191 2.638290 3 S dyy
156 -2.590694 2 S dzz 193 2.590692 3 S dzz
132 -1.338359 2 S s 169 1.338359 3 S s
Vector 87 Occ=0.000000D+00 E= 1.283778D+00
MO Center= 1.0D-06, 4.2D-01, 4.9D-10, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.892056 2 S s 162 8.892060 3 S s
151 -2.817943 2 S dxx 188 -2.817945 3 S dxx
154 -2.778967 2 S dyy 191 -2.778968 3 S dyy
156 -2.702714 2 S dzz 193 -2.702715 3 S dzz
4 2.099445 1 Zn s 7 1.921148 1 Zn s
Vector 88 Occ=0.000000D+00 E= 1.351154D+00
MO Center= 8.5D-08, 6.5D-02, -2.7D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.551002 1 Zn fxyz 141 -0.968744 2 S pz
178 0.968744 3 S pz 144 0.926391 2 S pz
181 -0.926391 3 S pz 138 0.911397 2 S pz
175 -0.911397 3 S pz 135 -0.497848 2 S pz
172 0.497848 3 S pz 56 0.445628 1 Zn dxz
Vector 89 Occ=0.000000D+00 E= 1.357464D+00
MO Center= -5.5D-07, 9.8D-02, 3.4D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.408304 1 Zn fxyy 140 -0.863606 2 S py
177 0.863606 3 S py 143 0.858849 2 S py
180 -0.858848 3 S py 137 0.823086 2 S py
174 -0.823085 3 S py 142 0.670765 2 S px
179 0.670765 3 S px 139 -0.619566 2 S px
Vector 90 Occ=0.000000D+00 E= 1.357501D+00
MO Center= -1.5D-07, -3.0D-01, -9.9D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.882338 1 Zn fyyz 82 -1.553969 1 Zn fxxz
141 -0.622688 2 S pz 144 0.624146 2 S pz
178 -0.622688 3 S pz 181 0.624146 3 S pz
138 0.586536 2 S pz 175 0.586535 3 S pz
135 -0.377314 2 S pz 172 -0.377314 3 S pz
Vector 91 Occ=0.000000D+00 E= 1.364444D+00
MO Center= 6.4D-08, -1.8D-01, -2.2D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.637694 1 Zn fyyz 89 -0.885288 1 Zn fzzz
144 -0.758633 2 S pz 181 -0.758633 3 S pz
141 0.750566 2 S pz 178 0.750566 3 S pz
138 -0.702407 2 S pz 175 -0.702407 3 S pz
82 0.468470 1 Zn fxxz 135 0.453277 2 S pz
Vector 92 Occ=0.000000D+00 E= 1.365912D+00
MO Center= 4.9D-07, -3.7D-01, -5.7D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.278062 1 Zn fyzz 125 1.044932 2 S s
162 1.044929 3 S s 86 -0.750204 1 Zn fyyy
7 -0.445841 1 Zn s 81 0.387558 1 Zn fxxy
143 0.379866 2 S py 180 0.379867 3 S py
140 -0.377027 2 S py 177 -0.377028 3 S py
Vector 93 Occ=0.000000D+00 E= 1.477002D+00
MO Center= 3.6D-08, 2.7D-01, -2.2D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.772505 1 Zn s 5 4.086923 1 Zn s
57 2.425633 1 Zn dyy 3 2.302338 1 Zn s
59 2.306949 1 Zn dzz 48 2.216770 1 Zn dxx
54 2.159176 1 Zn dxx 53 1.589961 1 Zn dzz
51 1.526365 1 Zn dyy 30 -1.443980 1 Zn dxx
Vector 94 Occ=0.000000D+00 E= 1.487884D+00
MO Center= -1.7D-07, -2.1D-02, -6.8D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 10.379815 1 Zn s 5 7.482333 1 Zn s
7 -6.065615 1 Zn s 59 4.723772 1 Zn dzz
54 4.555223 1 Zn dxx 57 4.561600 1 Zn dyy
3 4.376529 1 Zn s 48 3.527385 1 Zn dxx
51 3.332893 1 Zn dyy 53 3.037980 1 Zn dzz
Vector 95 Occ=0.000000D+00 E= 1.497934D+00
MO Center= -4.2D-08, 1.1D-01, -1.3D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.927741 1 Zn fxzz 142 -0.875622 2 S px
179 -0.875622 3 S px 136 -0.770969 2 S px
173 -0.770969 3 S px 139 0.758328 2 S px
176 0.758328 3 S px 132 -0.699246 2 S s
169 0.699246 3 S s 37 0.596611 1 Zn dxy
Vector 96 Occ=0.000000D+00 E= 1.546643D+00
MO Center= 9.1D-08, 8.5D-02, 4.2D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.966463 1 Zn fxyz 141 1.092574 2 S pz
178 -1.092574 3 S pz 138 -0.890928 2 S pz
175 0.890928 3 S pz 144 -0.751887 2 S pz
181 0.751887 3 S pz 135 0.449848 2 S pz
172 -0.449848 3 S pz 147 0.309999 2 S dxz
Vector 97 Occ=0.000000D+00 E= 1.551410D+00
MO Center= -8.6D-08, 4.9D-02, 2.4D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.693551 1 Zn fxxz 141 -1.094344 2 S pz
178 -1.094344 3 S pz 138 0.889988 2 S pz
175 0.889988 3 S pz 144 0.814103 2 S pz
181 0.814103 3 S pz 89 -0.742702 1 Zn fzzz
135 -0.499818 2 S pz 172 -0.499818 3 S pz
Vector 98 Occ=0.000000D+00 E= 1.602164D+00
MO Center= 4.6D-08, 1.7D-02, 1.9D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.061792 1 Zn fxyy 140 0.867067 2 S py
177 -0.867067 3 S py 137 -0.675192 2 S py
174 0.675192 3 S py 132 0.650595 2 S s
133 0.653643 2 S px 169 -0.650595 3 S s
170 0.653643 3 S px 143 -0.631725 2 S py
Vector 99 Occ=0.000000D+00 E= 1.630367D+00
MO Center= -6.4D-08, -7.2D-02, -1.1D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.241661 1 Zn s 5 8.359114 1 Zn s
7 -6.438444 1 Zn s 54 5.951345 1 Zn dxx
57 5.726528 1 Zn dyy 59 5.548878 1 Zn dzz
3 4.878215 1 Zn s 53 3.787662 1 Zn dzz
51 3.740960 1 Zn dyy 48 3.588179 1 Zn dxx
Vector 100 Occ=0.000000D+00 E= 1.823091D+00
MO Center= 4.6D-08, 1.2D-01, 2.1D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.427729 1 Zn fxzz 49 -1.748115 1 Zn dxy
15 -1.562760 1 Zn px 139 -1.445704 2 S px
176 -1.445704 3 S px 18 -1.160115 1 Zn px
151 -0.852066 2 S dxx 188 0.852066 3 S dxx
140 0.832655 2 S py 177 -0.832655 3 S py
Vector 101 Occ=0.000000D+00 E= 1.861359D+00
MO Center= 6.2D-08, 5.1D-01, -1.8D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.089886 2 S dyz 186 -1.089886 3 S dyz
147 0.795399 2 S dxz 184 0.795399 3 S dxz
155 -0.686661 2 S dyz 192 0.686661 3 S dyz
84 -0.523409 1 Zn fxyz 153 -0.522934 2 S dxz
190 -0.522934 3 S dxz 56 0.183364 1 Zn dxz
Vector 102 Occ=0.000000D+00 E= 1.884413D+00
MO Center= 8.5D-07, 4.5D-01, 6.6D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.740251 1 Zn fxxy 125 0.659680 2 S s
162 0.659679 3 S s 148 -0.595090 2 S dyy
185 -0.595090 3 S dyy 156 -0.589763 2 S dzz
193 -0.589763 3 S dzz 150 0.586036 2 S dzz
187 0.586036 3 S dzz 152 0.568902 2 S dxy
Vector 103 Occ=0.000000D+00 E= 1.884711D+00
MO Center= -6.3D-08, 4.6D-01, -6.5D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.226502 2 S dyz 186 1.226502 3 S dyz
155 -0.823967 2 S dyz 192 -0.823966 3 S dyz
147 0.534476 2 S dxz 184 -0.534476 3 S dxz
82 -0.436929 1 Zn fxxz 87 0.394807 1 Zn fyyz
153 -0.343277 2 S dxz 190 0.343277 3 S dxz
Vector 104 Occ=0.000000D+00 E= 1.902442D+00
MO Center= -6.7D-07, 4.3D-01, 3.5D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.219362 1 Zn dxy 85 -1.043769 1 Zn fxzz
15 0.928804 1 Zn px 139 0.915899 2 S px
176 0.915900 3 S px 24 0.889805 1 Zn px
49 0.736771 1 Zn dxy 132 0.736071 2 S s
169 -0.736071 3 S s 18 0.704348 1 Zn px
Vector 105 Occ=0.000000D+00 E= 1.948412D+00
MO Center= 1.0D-07, -1.2D-01, -3.7D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.523092 1 Zn s 48 2.308040 1 Zn dxx
81 2.195658 1 Zn fxxy 5 1.574518 1 Zn s
54 1.391130 1 Zn dxx 51 1.379651 1 Zn dyy
3 1.365822 1 Zn s 139 -1.302779 2 S px
176 1.302778 3 S px 53 1.218164 1 Zn dzz
Vector 106 Occ=0.000000D+00 E= 1.994453D+00
MO Center= -1.0D-07, 3.6D-01, -5.6D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.065652 1 Zn fxyy 49 0.928769 1 Zn dxy
37 0.820245 1 Zn dxy 31 -0.720776 1 Zn dxy
154 -0.655609 2 S dyy 191 0.655609 3 S dyy
145 -0.637034 2 S dxx 182 0.637034 3 S dxx
125 0.628190 2 S s 162 -0.628191 3 S s
Vector 107 Occ=0.000000D+00 E= 2.018747D+00
MO Center= -1.2D-07, 4.0D-01, 2.5D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.469775 1 Zn fxyz 147 -1.048836 2 S dxz
184 -1.048836 3 S dxz 153 0.981371 2 S dxz
190 0.981371 3 S dxz 50 0.904752 1 Zn dxz
149 0.807626 2 S dyz 186 -0.807626 3 S dyz
155 -0.735903 2 S dyz 192 0.735903 3 S dyz
Vector 108 Occ=0.000000D+00 E= 2.026481D+00
MO Center= 1.4D-07, 4.4D-01, 6.3D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.230796 2 S dxz 184 -1.230796 3 S dxz
153 -1.106202 2 S dxz 190 1.106202 3 S dxz
82 0.695034 1 Zn fxxz 52 0.524787 1 Zn dyz
149 -0.504874 2 S dyz 186 -0.504874 3 S dyz
89 -0.483422 1 Zn fzzz 155 0.462684 2 S dyz
Vector 109 Occ=0.000000D+00 E= 2.062884D+00
MO Center= 4.4D-08, 3.3D-01, 5.3D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.505422 1 Zn s 5 1.546231 1 Zn s
152 -1.233312 2 S dxy 189 1.233312 3 S dxy
33 -1.123592 1 Zn dyy 51 1.041910 1 Zn dyy
146 1.017899 2 S dxy 183 -1.017899 3 S dxy
36 -0.973791 1 Zn dxx 57 0.932025 1 Zn dyy
Vector 110 Occ=0.000000D+00 E= 2.095571D+00
MO Center= -1.5D-08, -5.1D-01, -1.9D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.728623 1 Zn dyz 34 -3.987187 1 Zn dyz
52 2.521259 1 Zn dyz 116 1.519264 1 Zn gyyyz
118 1.522272 1 Zn gyzzz 109 1.508139 1 Zn gxxyz
46 -1.385992 1 Zn dyz 58 -0.959282 1 Zn dyz
26 -0.235446 1 Zn pz 94 0.218614 1 Zn gxxyz
Vector 111 Occ=0.000000D+00 E= 2.122274D+00
MO Center= -1.2D-07, -4.6D-01, 2.0D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.049681 1 Zn s 39 -2.547851 1 Zn dyy
33 2.083123 1 Zn dyy 41 2.060274 1 Zn dzz
35 -1.823989 1 Zn dzz 132 -1.572074 2 S s
169 -1.572074 3 S s 51 -1.475710 1 Zn dyy
53 1.249500 1 Zn dzz 25 1.211543 1 Zn py
Vector 112 Occ=0.000000D+00 E= 2.129707D+00
MO Center= 6.5D-10, -5.7D-01, 7.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.798851 1 Zn dxz 32 -4.072738 1 Zn dxz
50 2.721834 1 Zn dxz 114 1.544358 1 Zn gxzzz
107 1.530482 1 Zn gxxxz 112 1.528621 1 Zn gxyyz
44 -1.408438 1 Zn dxz 56 -1.138431 1 Zn dxz
84 0.353111 1 Zn fxyz 92 0.220322 1 Zn gxxxz
Vector 113 Occ=0.000000D+00 E= 2.184208D+00
MO Center= -4.9D-08, -9.4D-02, 1.1D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.333486 1 Zn s 7 2.783753 1 Zn s
48 -2.422695 1 Zn dxx 5 2.065080 1 Zn s
36 -1.677099 1 Zn dxx 81 -1.659930 1 Zn fxxy
132 -1.589847 2 S s 169 -1.589847 3 S s
54 1.551985 1 Zn dxx 139 1.542665 2 S px
Vector 114 Occ=0.000000D+00 E= 2.194003D+00
MO Center= 4.4D-08, -2.3D-01, -1.1D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.860833 1 Zn dxy 37 3.485360 1 Zn dxy
31 -3.091907 1 Zn dxy 15 2.713880 1 Zn px
85 -2.277191 1 Zn fxzz 18 2.113978 1 Zn px
24 -1.943192 1 Zn px 125 1.920070 2 S s
162 -1.920070 3 S s 139 1.742663 2 S px
Vector 115 Occ=0.000000D+00 E= 2.306338D+00
MO Center= 1.3D-07, -6.7D-02, 2.4D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.856732 1 Zn dxy 31 -3.384259 1 Zn dxy
24 -2.307618 1 Zn px 55 -2.039754 1 Zn dxy
132 -2.047588 2 S s 169 2.047588 3 S s
125 -1.955932 2 S s 162 1.955933 3 S s
49 1.603352 1 Zn dxy 113 1.305970 1 Zn gxyzz
Vector 116 Occ=0.000000D+00 E= 2.317643D+00
MO Center= -1.4D-07, -7.9D-02, 1.5D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.006718 1 Zn s 4 -2.972677 1 Zn s
30 2.247459 1 Zn dxx 125 -2.016304 2 S s
162 -2.016304 3 S s 36 -1.942213 1 Zn dxx
132 -1.778990 2 S s 169 -1.778989 3 S s
41 1.585083 1 Zn dzz 48 -1.473566 1 Zn dxx
Vector 117 Occ=0.000000D+00 E= 3.543098D+00
MO Center= -7.1D-07, 4.5D-01, -3.5D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.290573 2 S s 161 -5.290571 3 S s
125 5.165732 2 S s 162 -5.165730 3 S s
151 -2.419222 2 S dxx 154 -2.407787 2 S dyy
188 2.419221 3 S dxx 156 -2.397321 2 S dzz
191 2.407786 3 S dyy 193 2.397320 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.617395D+00
MO Center= 6.5D-07, 4.6D-01, -2.7D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.079620 2 S s 162 6.079622 3 S s
124 5.308267 2 S s 161 5.308269 3 S s
156 -2.600050 2 S dzz 193 -2.600051 3 S dzz
151 -2.570830 2 S dxx 154 -2.571929 2 S dyy
188 -2.570831 3 S dxx 191 -2.571930 3 S dyy
Vector 119 Occ=0.000000D+00 E= 3.716089D+00
MO Center= -2.4D-11, -5.5D-01, -1.4D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.455087 1 Zn fxxz 77 1.429022 1 Zn fyyz
79 1.409183 1 Zn fzzz 14 -1.220220 1 Zn pz
82 -0.927898 1 Zn fxxz 87 -0.932274 1 Zn fyyz
89 -0.932140 1 Zn fzzz 17 0.539040 1 Zn pz
26 -0.491245 1 Zn pz 23 -0.397501 1 Zn pz
Vector 120 Occ=0.000000D+00 E= 3.806404D+00
MO Center= 2.7D-08, -4.7D-01, 5.7D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.893451 1 Zn s 4 -1.651370 1 Zn s
76 -1.450580 1 Zn fyyy 78 -1.450449 1 Zn fyzz
81 1.276010 1 Zn fxxy 71 -1.227030 1 Zn fxxy
13 1.195561 1 Zn py 3 -1.177727 1 Zn s
54 -0.999459 1 Zn dxx 53 -0.971657 1 Zn dzz
Vector 121 Occ=0.000000D+00 E= 3.923570D+00
MO Center= 1.5D-08, -4.7D-01, 2.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.659718 1 Zn fxzz 70 1.372420 1 Zn fxxx
12 -1.337555 1 Zn px 73 1.314917 1 Zn fxyy
124 -1.118454 2 S s 161 1.118454 3 S s
49 -1.085245 1 Zn dxy 80 -1.035831 1 Zn fxxx
83 -1.040597 1 Zn fxyy 85 -0.754252 1 Zn fxzz
Vector 122 Occ=0.000000D+00 E= 4.151126D+00
MO Center= -1.3D-09, -6.2D-01, 1.6D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.477478 1 Zn s 3 14.472322 1 Zn s
48 11.088800 1 Zn dxx 51 10.961578 1 Zn dyy
53 10.898782 1 Zn dzz 6 -10.505261 1 Zn s
5 9.321460 1 Zn s 59 6.051639 1 Zn dzz
57 6.010308 1 Zn dyy 54 5.928227 1 Zn dxx
Vector 123 Occ=0.000000D+00 E= 4.651551D+00
MO Center= 3.7D-11, -5.4D-01, -5.1D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.924178 1 Zn fyyz 87 -1.624657 1 Zn fyyz
72 -0.913560 1 Zn fxxz 79 -0.672460 1 Zn fzzz
82 0.514518 1 Zn fxxz 89 0.381652 1 Zn fzzz
67 0.163814 1 Zn fyyz 155 0.059286 2 S dyz
192 0.059286 3 S dyz 62 -0.051297 1 Zn fxxz
Vector 124 Occ=0.000000D+00 E= 4.661659D+00
MO Center= 3.8D-10, -5.4D-01, -3.7D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.749020 1 Zn fyzz 88 -1.586506 1 Zn fyzz
76 -1.017523 1 Zn fyyy 86 0.541451 1 Zn fyyy
71 0.331404 1 Zn fxxy 81 -0.215289 1 Zn fxxy
68 0.154525 1 Zn fyzz 125 -0.121105 2 S s
162 -0.121105 3 S s 16 0.104200 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.733167D+00
MO Center= 8.0D-09, -5.2D-01, 1.4D-10, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.696840 1 Zn fxyz 84 -2.885036 1 Zn fxyz
64 0.266880 1 Zn fxyz 153 -0.224549 2 S dxz
190 -0.224549 3 S dxz 50 -0.209856 1 Zn dxz
56 -0.138152 1 Zn dxz 141 -0.122689 2 S pz
178 0.122689 3 S pz 155 0.098023 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.736218D+00
MO Center= -8.2D-09, -5.4D-01, -6.6D-10, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.815157 1 Zn fxxz 82 -1.662742 1 Zn fxxz
79 -1.014745 1 Zn fzzz 89 0.696009 1 Zn fzzz
153 0.193769 2 S dxz 190 -0.193769 3 S dxz
77 0.178804 1 Zn fyyz 62 0.159493 1 Zn fxxz
155 -0.145607 2 S dyz 192 -0.145607 3 S dyz
Vector 127 Occ=0.000000D+00 E= 4.782870D+00
MO Center= -1.2D-09, -5.2D-01, -2.0D-10, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.856493 1 Zn fxyy 83 -1.881369 1 Zn fxyy
70 -1.005628 1 Zn fxxx 80 0.622677 1 Zn fxxx
24 -0.284131 1 Zn px 132 -0.268903 2 S s
169 0.268903 3 S s 75 0.208648 1 Zn fxzz
55 -0.194144 1 Zn dxy 63 0.163812 1 Zn fxyy
Vector 128 Occ=0.000000D+00 E= 4.871228D+00
MO Center= 2.6D-09, -5.2D-01, 7.2D-10, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.801548 1 Zn fxzz 85 -2.465904 1 Zn fxzz
49 1.371641 1 Zn dxy 73 -1.159606 1 Zn fxyy
15 1.049159 1 Zn px 70 -0.912490 1 Zn fxxx
125 0.903003 2 S s 162 -0.903003 3 S s
18 0.778333 1 Zn px 139 0.656511 2 S px
Vector 129 Occ=0.000000D+00 E= 5.045628D+00
MO Center= -7.5D-09, -5.0D-01, 4.2D-10, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.230978 1 Zn fxxy 81 -2.560454 1 Zn fxxy
48 -2.178930 1 Zn dxx 4 -1.587686 1 Zn s
3 -1.271168 1 Zn s 51 -1.249515 1 Zn dyy
7 1.225717 1 Zn s 125 1.133989 2 S s
162 1.133989 3 S s 88 1.048175 1 Zn fyzz
Vector 130 Occ=0.000000D+00 E= 5.992797D+00
MO Center= 1.4D-10, -5.4D-01, -1.6D-11, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.374759 1 Zn dyz 40 -4.017380 1 Zn dyz
116 -3.424123 1 Zn gyyyz 118 -3.430064 1 Zn gyzzz
109 -3.360518 1 Zn gxxyz 46 1.701700 1 Zn dyz
52 -1.450839 1 Zn dyz 58 0.481493 1 Zn dyz
26 0.116569 1 Zn pz 94 -0.078075 1 Zn gxxyz
Vector 131 Occ=0.000000D+00 E= 6.010934D+00
MO Center= 2.8D-10, -5.3D-01, 5.0D-12, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.002374 1 Zn dyy 35 -2.312297 1 Zn dzz
39 -2.265426 1 Zn dyy 115 -1.914524 1 Zn gyyyy
110 1.878570 1 Zn gxxzz 41 1.723866 1 Zn dzz
119 1.452194 1 Zn gzzzz 108 -1.441742 1 Zn gxxyy
7 1.404879 1 Zn s 45 0.961157 1 Zn dyy
Vector 132 Occ=0.000000D+00 E= 6.017425D+00
MO Center= -2.5D-10, -5.6D-01, 3.5D-11, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.482590 1 Zn dxz 38 -4.124191 1 Zn dxz
114 -3.495811 1 Zn gxzzz 107 -3.421196 1 Zn gxxxz
112 -3.429821 1 Zn gxyyz 44 1.739064 1 Zn dxz
50 -1.586211 1 Zn dxz 56 0.572066 1 Zn dxz
84 -0.191912 1 Zn fxyz 74 0.157360 1 Zn fxyz
Vector 133 Occ=0.000000D+00 E= 6.086652D+00
MO Center= -5.7D-09, -5.9D-01, 2.7D-10, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.228632 1 Zn dxx 36 -2.491771 1 Zn dxx
7 2.346006 1 Zn s 35 -2.273866 1 Zn dzz
105 -2.010805 1 Zn gxxxx 117 1.969700 1 Zn gyyzz
41 1.717150 1 Zn dzz 108 -1.442464 1 Zn gxxyy
119 1.366121 1 Zn gzzzz 132 -1.210263 2 S s
Vector 134 Occ=0.000000D+00 E= 6.109179D+00
MO Center= 7.7D-10, -5.8D-01, -3.8D-11, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.889994 1 Zn dxy 37 -4.531014 1 Zn dxy
113 -3.721091 1 Zn gxyzz 111 -3.619630 1 Zn gxyyy
106 -3.508913 1 Zn gxxxy 49 -2.256205 1 Zn dxy
43 1.879731 1 Zn dxy 24 1.542645 1 Zn px
132 1.281184 2 S s 169 -1.281184 3 S s
Vector 135 Occ=0.000000D+00 E= 7.060305D+00
MO Center= 2.2D-11, -5.4D-01, -7.1D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.102101 1 Zn gxyyz 107 -2.075424 1 Zn gxxxz
97 -1.092551 1 Zn gxyyz 92 0.319813 1 Zn gxxxz
114 -0.287949 1 Zn gxzzz 99 0.044599 1 Zn gxzzz
Vector 136 Occ=0.000000D+00 E= 7.060968D+00
MO Center= 2.1D-10, -5.4D-01, -1.2D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.813509 1 Zn gyyzz 115 -0.871438 1 Zn gyyyy
108 0.824140 1 Zn gxxyy 119 -0.751334 1 Zn gzzzz
102 -0.691252 1 Zn gyyzz 4 -0.527918 1 Zn s
48 -0.192690 1 Zn dxx 53 -0.193622 1 Zn dzz
51 -0.191109 1 Zn dyy 100 0.158857 1 Zn gyyyy
Vector 137 Occ=0.000000D+00 E= 7.061018D+00
MO Center= -7.2D-12, -5.4D-01, -2.1D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.424681 1 Zn gyyyz 118 -2.976188 1 Zn gyzzz
109 -1.356685 1 Zn gxxyz 101 -0.527189 1 Zn gyyyz
103 0.457459 1 Zn gyzzz 94 0.208376 1 Zn gxxyz
Vector 138 Occ=0.000000D+00 E= 7.062187D+00
MO Center= -2.2D-10, -5.4D-01, 1.2D-12, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.843889 1 Zn gxyzz 111 -2.977354 1 Zn gxyyy
106 0.979250 1 Zn gxxxy 98 -0.903374 1 Zn gxyzz
96 0.453370 1 Zn gxyyy 91 -0.155152 1 Zn gxxxy
83 -0.048735 1 Zn fxyy 31 0.044114 1 Zn dxy
37 -0.038253 1 Zn dxy 49 -0.032531 1 Zn dxy
Vector 139 Occ=0.000000D+00 E= 7.068642D+00
MO Center= -1.9D-09, -5.4D-01, -3.1D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.410820 1 Zn gxzzz 107 -2.851863 1 Zn gxxxz
112 -2.085485 1 Zn gxyyz 99 -0.536279 1 Zn gxzzz
92 0.425707 1 Zn gxxxz 97 0.307730 1 Zn gxyyz
32 0.117557 1 Zn dxz 38 -0.100765 1 Zn dxz
84 -0.097468 1 Zn fxyz 50 -0.085217 1 Zn dxz
Vector 140 Occ=0.000000D+00 E= 7.068669D+00
MO Center= 2.0D-09, -5.4D-01, 2.7D-12, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.298195 1 Zn gxxyz 118 -1.770127 1 Zn gyzzz
94 -1.112837 1 Zn gxxyz 116 -0.574715 1 Zn gyyyz
103 0.279818 1 Zn gyzzz 101 0.096288 1 Zn gyyyz
34 -0.075508 1 Zn dyz 40 0.064587 1 Zn dyz
153 -0.061339 2 S dxz 190 0.061340 3 S dxz
Vector 141 Occ=0.000000D+00 E= 7.072112D+00
MO Center= -1.3D-10, -5.4D-01, 6.2D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.559987 1 Zn gxxzz 108 3.006665 1 Zn gxxyy
117 -1.263273 1 Zn gyyzz 105 -1.120824 1 Zn gxxxx
95 -0.528370 1 Zn gxxzz 93 -0.437969 1 Zn gxxyy
4 -0.411094 1 Zn s 119 -0.344253 1 Zn gzzzz
48 -0.251160 1 Zn dxx 102 0.229441 1 Zn gyyzz
Vector 142 Occ=0.000000D+00 E= 7.089146D+00
MO Center= 4.3D-09, -5.4D-01, 2.9D-11, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.184497 1 Zn gxxyy 110 -3.179323 1 Zn gxxzz
119 0.768838 1 Zn gzzzz 95 0.619265 1 Zn gxxzz
4 -0.524798 1 Zn s 93 -0.496109 1 Zn gxxyy
115 -0.407988 1 Zn gyyyy 117 -0.337435 1 Zn gyyzz
6 0.304855 1 Zn s 3 -0.294395 1 Zn s
Vector 143 Occ=0.000000D+00 E= 7.114762D+00
MO Center= -2.7D-09, -5.4D-01, 7.8D-12, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.322815 1 Zn gxyzz 106 -3.495699 1 Zn gxxxy
111 1.677445 1 Zn gxyyy 98 -0.694603 1 Zn gxyzz
49 -0.651114 1 Zn dxy 91 0.492972 1 Zn gxxxy
125 -0.433512 2 S s 162 0.433512 3 S s
15 -0.408483 1 Zn px 85 0.388879 1 Zn fxzz
Vector 144 Occ=0.000000D+00 E= 8.004860D+00
MO Center= -8.9D-10, -5.8D-01, 1.9D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.231165 1 Zn s 3 27.095630 1 Zn s
6 -24.204925 1 Zn s 48 19.932831 1 Zn dxx
51 19.743437 1 Zn dyy 53 19.638801 1 Zn dzz
110 -17.376259 1 Zn gxxzz 117 -17.343352 1 Zn gyyzz
108 -17.225997 1 Zn gxxyy 39 -11.759834 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.199180D+01
MO Center= -2.3D-07, 5.0D-01, 4.4D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.624551 2 S s 161 -3.624550 3 S s
125 2.366882 2 S s 162 -2.366882 3 S s
122 -2.249618 2 S s 159 2.249617 3 S s
145 -1.688665 2 S dxx 148 -1.681237 2 S dyy
182 1.688665 3 S dxx 150 -1.679864 2 S dzz
Vector 146 Occ=0.000000D+00 E= 1.203039D+01
MO Center= 2.3D-07, 5.0D-01, 2.0D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.656491 2 S s 161 3.656492 3 S s
125 2.788947 2 S s 162 2.788947 3 S s
122 -2.252091 2 S s 159 -2.252092 3 S s
145 -1.720945 2 S dxx 148 -1.721468 2 S dyy
150 -1.717353 2 S dzz 182 -1.720946 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.540999D+01
MO Center= 1.2D-09, -6.5D-01, 2.3D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.658253 1 Zn pz 23 3.962508 1 Zn pz
77 -3.226766 1 Zn fyyz 79 -3.238801 1 Zn fzzz
72 -3.142178 1 Zn fxxz 109 2.831057 1 Zn gxxyz
116 2.829474 1 Zn gyyyz 118 2.829066 1 Zn gyzzz
40 2.567175 1 Zn dyz 17 2.420132 1 Zn pz
Vector 148 Occ=0.000000D+00 E= 1.542384D+01
MO Center= 1.4D-09, -6.2D-01, -3.2D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.111091 1 Zn py 22 2.650495 1 Zn py
78 -2.179595 1 Zn fyzz 76 -2.164782 1 Zn fyyy
71 -2.085658 1 Zn fxxy 16 1.613674 1 Zn py
115 1.615445 1 Zn gyyyy 110 -1.548101 1 Zn gxxzz
39 1.476615 1 Zn dyy 81 -1.428276 1 Zn fxxy
Vector 149 Occ=0.000000D+00 E= 1.543145D+01
MO Center= 1.4D-08, -5.3D-01, -1.8D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.006042 1 Zn gxxxz 112 3.005589 1 Zn gxyyz
114 3.003717 1 Zn gxzzz 38 2.762909 1 Zn dxz
92 -1.842421 1 Zn gxxxz 97 -1.842144 1 Zn gxyyz
99 -1.850533 1 Zn gxzzz 32 -1.572612 1 Zn dxz
50 0.779322 1 Zn dxz 64 -0.432356 1 Zn fxyz
Vector 150 Occ=0.000000D+00 E= 1.544911D+01
MO Center= -1.5D-08, -4.4D-01, 3.8D-08, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.671840 1 Zn pz 23 11.659662 1 Zn pz
72 -9.505601 1 Zn fxxz 77 -9.461665 1 Zn fyyz
79 -9.444253 1 Zn fzzz 17 7.057108 1 Zn pz
82 -6.175887 1 Zn fxxz 87 -6.190235 1 Zn fyyz
89 -6.194709 1 Zn fzzz 20 4.894995 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.547497D+01
MO Center= 8.1D-08, -5.3D-01, -3.3D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.904679 1 Zn gyyzz 105 -1.652844 1 Zn gxxxx
36 -1.589383 1 Zn dxx 119 1.212189 1 Zn gzzzz
41 1.117483 1 Zn dzz 7 1.111005 1 Zn s
90 1.070549 1 Zn gxxxx 102 -1.006685 1 Zn gyyzz
108 -0.955008 1 Zn gxxyy 30 0.858418 1 Zn dxx
Vector 152 Occ=0.000000D+00 E= 1.548741D+01
MO Center= -3.0D-08, -5.3D-01, 1.8D-10, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.028002 1 Zn gxxxy 111 3.028471 1 Zn gxyyy
113 3.028978 1 Zn gxyzz 37 2.896282 1 Zn dxy
91 -1.818555 1 Zn gxxxy 96 -1.815693 1 Zn gxyyy
98 -1.821612 1 Zn gxyzz 31 -1.723282 1 Zn dxy
49 0.960592 1 Zn dxy 24 -0.762222 1 Zn px
Vector 153 Occ=0.000000D+00 E= 1.549735D+01
MO Center= 3.0D-08, -4.7D-01, -5.1D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.861977 1 Zn py 22 11.868735 1 Zn py
76 -9.687151 1 Zn fyyy 78 -9.669117 1 Zn fyzz
71 -9.390125 1 Zn fxxy 16 7.128113 1 Zn py
81 -6.286748 1 Zn fxxy 86 -6.214816 1 Zn fyyy
88 -6.224040 1 Zn fyzz 19 4.882658 1 Zn py
Vector 154 Occ=0.000000D+00 E= 1.554532D+01
MO Center= -1.1D-07, -5.1D-01, 2.0D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 13.888616 1 Zn px 21 11.902500 1 Zn px
75 -10.039745 1 Zn fxzz 70 -9.572934 1 Zn fxxx
73 -9.532604 1 Zn fxyy 15 7.141527 1 Zn px
80 -6.232253 1 Zn fxxx 83 -6.247716 1 Zn fxyy
85 -6.084034 1 Zn fxzz 18 4.871040 1 Zn px
Vector 155 Occ=0.000000D+00 E= 1.558741D+01
MO Center= -1.9D-11, -5.4D-01, 5.1D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.692661 1 Zn fyyz 77 -1.527690 1 Zn fyyz
62 -0.774415 1 Zn fxxz 87 0.656377 1 Zn fyyz
69 -0.637083 1 Zn fzzz 72 0.473640 1 Zn fxxz
79 0.395106 1 Zn fzzz 82 -0.168542 1 Zn fxxz
89 -0.137565 1 Zn fzzz 14 -0.036820 1 Zn pz
Vector 156 Occ=0.000000D+00 E= 1.559219D+01
MO Center= -7.9D-11, -5.4D-01, 7.0D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.517113 1 Zn fyzz 78 -1.698417 1 Zn fyzz
66 -0.939570 1 Zn fyyy 88 0.467837 1 Zn fyzz
71 -0.380037 1 Zn fxxy 86 -0.366585 1 Zn fyyy
13 0.328595 1 Zn py 76 0.302896 1 Zn fyyy
22 0.291171 1 Zn py 61 0.240780 1 Zn fxxy
Vector 157 Occ=0.000000D+00 E= 1.562295D+01
MO Center= 3.1D-08, -5.2D-01, -5.2D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.723774 1 Zn gxxyy 110 7.717996 1 Zn gxxzz
117 7.672587 1 Zn gyyzz 6 7.297647 1 Zn s
4 -4.872929 1 Zn s 30 -3.979737 1 Zn dxx
33 -3.952915 1 Zn dyy 35 -3.947775 1 Zn dzz
105 3.885097 1 Zn gxxxx 115 3.840704 1 Zn gyyyy
Vector 158 Occ=0.000000D+00 E= 1.563241D+01
MO Center= -1.4D-09, -5.6D-01, -9.8D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.240877 1 Zn fxyz 74 -2.507156 1 Zn fxyz
84 1.125551 1 Zn fxyz 38 0.362108 1 Zn dxz
112 0.351326 1 Zn gxyyz 107 0.342723 1 Zn gxxxz
114 0.337106 1 Zn gxzzz 32 -0.238783 1 Zn dxz
99 -0.201007 1 Zn gxzzz 97 -0.196332 1 Zn gxyyz
Vector 159 Occ=0.000000D+00 E= 1.563323D+01
MO Center= 1.4D-09, -5.4D-01, 6.0D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.583762 1 Zn fxxz 72 -1.382201 1 Zn fxxz
69 -0.887582 1 Zn fzzz 82 0.752550 1 Zn fxxz
79 0.669801 1 Zn fzzz 109 0.215920 1 Zn gxxyz
40 0.213837 1 Zn dyz 116 0.202719 1 Zn gyyyz
118 0.199878 1 Zn gyzzz 14 -0.186862 1 Zn pz
Vector 160 Occ=0.000000D+00 E= 1.565971D+01
MO Center= -1.6D-09, -5.5D-01, 6.9D-11, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.515213 1 Zn fxyy 73 -1.489226 1 Zn fxyy
60 -0.937384 1 Zn fxxx 83 0.729463 1 Zn fxyy
70 0.580379 1 Zn fxxx 65 0.302490 1 Zn fxzz
37 0.260611 1 Zn dxy 111 0.249533 1 Zn gxyyy
80 -0.243690 1 Zn fxxx 113 0.240568 1 Zn gxyzz
Vector 161 Occ=0.000000D+00 E= 1.572488D+01
MO Center= -4.2D-09, -5.7D-01, -6.7D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.080538 1 Zn px 21 3.278006 1 Zn px
73 -3.285084 1 Zn fxyy 70 -3.083195 1 Zn fxxx
85 -2.724782 1 Zn fxzz 65 -2.678979 1 Zn fxzz
15 2.423552 1 Zn px 18 1.670767 1 Zn px
80 -1.675851 1 Zn fxxx 83 -1.570393 1 Zn fxyy
Vector 162 Occ=0.000000D+00 E= 1.581236D+01
MO Center= 1.2D-09, -5.6D-01, 5.5D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.406780 1 Zn fxxy 61 -2.553199 1 Zn fxxy
13 -2.516345 1 Zn py 22 -2.021323 1 Zn py
88 1.517724 1 Zn fyzz 16 -1.457493 1 Zn py
86 1.371056 1 Zn fyyy 76 1.322245 1 Zn fyyy
78 1.089814 1 Zn fyzz 19 -1.063619 1 Zn py
Vector 163 Occ=0.000000D+00 E= 1.703252D+01
MO Center= -7.8D-08, 5.1D-01, -1.1D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.973990 2 S pz 168 -0.973990 3 S pz
128 -0.856564 2 S pz 165 0.856564 3 S pz
138 -0.675350 2 S pz 175 0.675350 3 S pz
141 0.423536 2 S pz 178 -0.423536 3 S pz
144 -0.279272 2 S pz 181 0.279272 3 S pz
Vector 164 Occ=0.000000D+00 E= 1.703808D+01
MO Center= 7.8D-08, 5.1D-01, -1.2D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.974386 2 S pz 168 0.974386 3 S pz
128 -0.856598 2 S pz 165 -0.856598 3 S pz
138 -0.676659 2 S pz 175 -0.676659 3 S pz
141 0.425389 2 S pz 178 0.425389 3 S pz
144 -0.300569 2 S pz 181 -0.300569 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.703967D+01
MO Center= -4.0D-08, 5.1D-01, 1.1D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.837067 2 S py 167 -0.837067 3 S py
127 -0.735763 2 S py 164 0.735763 3 S py
137 -0.582150 2 S py 174 0.582150 3 S py
129 0.499111 2 S px 166 0.499111 3 S px
126 -0.438649 2 S px 163 -0.438649 3 S px
Vector 166 Occ=0.000000D+00 E= 1.704888D+01
MO Center= 4.1D-08, 5.1D-01, -2.1D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.876890 2 S py 167 0.876890 3 S py
127 -0.770292 2 S py 164 -0.770292 3 S py
137 -0.612162 2 S py 174 -0.612162 3 S py
7 0.590308 1 Zn s 129 0.427132 2 S px
166 -0.427132 3 S px 140 0.394130 2 S py
Vector 167 Occ=0.000000D+00 E= 1.727340D+01
MO Center= 1.1D-07, 5.0D-01, 5.8D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.097549 1 Zn px 15 0.938598 1 Zn px
129 0.853304 2 S px 166 0.853304 3 S px
126 -0.736770 2 S px 163 -0.736771 3 S px
18 0.701871 1 Zn px 85 -0.689444 1 Zn fxzz
136 -0.674963 2 S px 139 0.674125 2 S px
Vector 168 Occ=0.000000D+00 E= 1.727844D+01
MO Center= -1.1D-07, 5.0D-01, 1.8D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.893074 2 S px 166 -0.893074 3 S px
126 -0.771261 2 S px 163 0.771261 3 S px
136 -0.694702 2 S px 173 0.694702 3 S px
6 0.666312 1 Zn s 48 -0.639483 1 Zn dxx
13 -0.604957 1 Zn py 139 0.607975 2 S px
Vector 169 Occ=0.000000D+00 E= 1.932624D+01
MO Center= 2.1D-11, -5.4D-01, 5.3D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.634925 1 Zn gyyzz 117 -3.049929 1 Zn gyyzz
100 -1.053463 1 Zn gyyyy 104 -0.926072 1 Zn gzzzz
93 0.699126 1 Zn gxxyy 115 0.581699 1 Zn gyyyy
119 0.512587 1 Zn gzzzz 108 -0.363877 1 Zn gxxyy
90 -0.103351 1 Zn gxxxx 3 -0.093016 1 Zn s
Vector 170 Occ=0.000000D+00 E= 1.932625D+01
MO Center= 4.9D-12, -5.4D-01, 6.3D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.003813 1 Zn gyyyz 103 -3.585022 1 Zn gyzzz
116 -2.178956 1 Zn gyyyz 118 1.951311 1 Zn gyzzz
94 -1.256528 1 Zn gxxyz 109 0.683802 1 Zn gxxyz
Vector 171 Occ=0.000000D+00 E= 1.932701D+01
MO Center= -3.1D-13, -5.4D-01, -4.0D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.492770 1 Zn gxyyz 112 -4.623752 1 Zn gxyyz
92 -2.240656 1 Zn gxxxz 107 1.217904 1 Zn gxxxz
99 -0.589287 1 Zn gxzzz 114 0.319613 1 Zn gxzzz
Vector 172 Occ=0.000000D+00 E= 1.932807D+01
MO Center= -2.1D-11, -5.4D-01, 4.6D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.014861 1 Zn gxyzz 113 -3.813970 1 Zn gxyzz
96 -3.436885 1 Zn gxyyy 111 1.876371 1 Zn gxyyy
91 1.094555 1 Zn gxxxy 106 -0.590759 1 Zn gxxxy
Vector 173 Occ=0.000000D+00 E= 1.933196D+01
MO Center= -5.5D-11, -5.4D-01, -2.5D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.052507 1 Zn gxzzz 92 -3.438101 1 Zn gxxxz
114 -2.195720 1 Zn gxzzz 97 -1.877981 1 Zn gxyyz
107 1.885290 1 Zn gxxxz 112 1.035997 1 Zn gxyyz
84 0.036902 1 Zn fxyz 50 0.030401 1 Zn dxz
38 0.030225 1 Zn dxz 32 -0.026034 1 Zn dxz
Vector 174 Occ=0.000000D+00 E= 1.933246D+01
MO Center= 7.2D-11, -5.4D-01, 6.1D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.609956 1 Zn gxxyz 109 -4.700118 1 Zn gxxyz
103 -1.985429 1 Zn gyzzz 118 1.074066 1 Zn gyzzz
101 -0.876955 1 Zn gyyyz 116 0.469826 1 Zn gyyyz
153 0.025718 2 S dxz 190 -0.025718 3 S dxz
Vector 175 Occ=0.000000D+00 E= 1.933475D+01
MO Center= 7.0D-13, -5.4D-01, 5.9D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.498591 1 Zn gxxzz 93 3.166887 1 Zn gxxyy
110 -2.438797 1 Zn gxxzz 108 -1.718462 1 Zn gxxyy
102 -1.339980 1 Zn gyyzz 90 -1.282147 1 Zn gxxxx
117 0.726615 1 Zn gyyzz 105 0.712017 1 Zn gxxxx
104 -0.526808 1 Zn gzzzz 100 -0.302017 1 Zn gyyyy
Vector 176 Occ=0.000000D+00 E= 1.934533D+01
MO Center= 9.8D-11, -5.4D-01, 1.2D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.864127 1 Zn gxxyy 95 -3.703686 1 Zn gxxzz
108 -2.625965 1 Zn gxxyy 110 2.069026 1 Zn gxxzz
104 0.742126 1 Zn gzzzz 102 -0.701274 1 Zn gyyzz
100 -0.682967 1 Zn gyyyy 117 0.430101 1 Zn gyyzz
115 0.391548 1 Zn gyyyy 119 -0.377330 1 Zn gzzzz
Vector 177 Occ=0.000000D+00 E= 1.936174D+01
MO Center= 2.2D-10, -5.4D-01, 1.6D-12, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.137553 1 Zn gxyzz 91 -3.962850 1 Zn gxxxy
113 -2.783980 1 Zn gxyzz 96 2.233146 1 Zn gxyyy
106 2.212909 1 Zn gxxxy 111 -1.189187 1 Zn gxyyy
15 0.269740 1 Zn px 49 0.254556 1 Zn dxy
12 0.246721 1 Zn px 85 -0.237736 1 Zn fxzz
Vector 178 Occ=0.000000D+00 E= 3.486630D+01
MO Center= -8.0D-12, -5.4D-01, 7.4D-12, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073009 1 Zn pz 72 -4.079744 1 Zn fxxz
77 -4.081065 1 Zn fyyz 79 -4.081852 1 Zn fzzz
62 -3.744076 1 Zn fxxz 67 -3.743550 1 Zn fyyz
69 -3.743255 1 Zn fzzz 23 2.946990 1 Zn pz
11 1.761009 1 Zn pz 17 1.752812 1 Zn pz
Vector 179 Occ=0.000000D+00 E= 3.493803D+01
MO Center= 4.5D-11, -5.4D-01, 8.7D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.169400 1 Zn py 71 -4.194884 1 Zn fxxy
76 -4.141602 1 Zn fyyy 78 -4.136922 1 Zn fyzz
68 -3.756200 1 Zn fyzz 61 -3.737343 1 Zn fxxy
66 -3.754735 1 Zn fyyy 22 3.021419 1 Zn py
16 1.804858 1 Zn py 10 1.768690 1 Zn py
Vector 180 Occ=0.000000D+00 E= 3.502161D+01
MO Center= -2.9D-10, -5.4D-01, 5.3D-11, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.315023 1 Zn px 70 -4.242630 1 Zn fxxx
73 -4.247448 1 Zn fxyy 75 -4.189552 1 Zn fxzz
60 -3.757732 1 Zn fxxx 65 -3.775003 1 Zn fxzz
63 -3.755980 1 Zn fxyy 21 3.091426 1 Zn px
15 1.936975 1 Zn px 9 1.779042 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.133061D+01
MO Center= 4.7D-13, -5.4D-01, -4.9D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.588559 1 Zn dyz 34 -17.203733 1 Zn dyz
94 14.592349 1 Zn gxxyz 101 14.594377 1 Zn gyyyz
103 14.594720 1 Zn gyzzz 109 10.811260 1 Zn gxxyz
116 10.808434 1 Zn gyyyz 118 10.808006 1 Zn gyzzz
40 -9.546363 1 Zn dyz 52 0.315635 1 Zn dyz
Vector 182 Occ=0.000000D+00 E= 4.133580D+01
MO Center= 1.1D-12, -5.4D-01, -2.0D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 12.220358 1 Zn dyy 47 -10.055653 1 Zn dzz
33 -9.319619 1 Zn dyy 95 -7.887085 1 Zn gxxzz
100 7.896001 1 Zn gyyyy 35 7.663667 1 Zn dzz
93 6.505887 1 Zn gxxyy 104 -6.498606 1 Zn gzzzz
110 -5.842269 1 Zn gxxzz 115 5.853310 1 Zn gyyyy
Vector 183 Occ=0.000000D+00 E= 4.133884D+01
MO Center= 7.3D-12, -5.4D-01, -4.3D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.584375 1 Zn dxz 32 -17.227903 1 Zn dxz
92 14.593864 1 Zn gxxxz 97 14.593903 1 Zn gxyyz
99 14.596321 1 Zn gxzzz 107 10.822300 1 Zn gxxxz
112 10.822282 1 Zn gxyyz 114 10.818924 1 Zn gxzzz
38 -9.525402 1 Zn dxz 50 0.339704 1 Zn dxz
Vector 184 Occ=0.000000D+00 E= 4.135629D+01
MO Center= 1.2D-10, -5.4D-01, 1.8D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 12.860999 1 Zn dxx 30 -9.834877 1 Zn dxx
47 -8.284640 1 Zn dzz 90 8.308920 1 Zn gxxxx
102 -8.316553 1 Zn gyyzz 35 6.355881 1 Zn dzz
105 6.177495 1 Zn gxxxx 117 -6.181123 1 Zn gyyzz
36 -5.408036 1 Zn dxx 93 5.357093 1 Zn gxxyy
Vector 185 Occ=0.000000D+00 E= 4.136206D+01
MO Center= 2.2D-12, -5.4D-01, 7.4D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.569581 1 Zn dxy 31 -17.311619 1 Zn dxy
91 14.594589 1 Zn gxxxy 96 14.598213 1 Zn gxyyy
98 14.601659 1 Zn gxyzz 106 10.866453 1 Zn gxxxy
111 10.861029 1 Zn gxyyy 113 10.856050 1 Zn gxyzz
37 -9.452551 1 Zn dxy 49 0.448295 1 Zn dxy
Vector 186 Occ=0.000000D+00 E= 4.672818D+01
MO Center= -2.3D-11, -5.4D-01, 3.6D-12, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.965382 1 Zn gxxyy 110 27.978649 1 Zn gxxzz
117 27.972653 1 Zn gyyzz 30 -21.141156 1 Zn dxx
33 -21.138608 1 Zn dyy 35 -21.149820 1 Zn dzz
93 20.626786 1 Zn gxxyy 95 20.628401 1 Zn gxxzz
102 20.629757 1 Zn gyyzz 6 17.215882 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.429636D+01
MO Center= -2.7D-11, -5.4D-01, -5.1D-12, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.962131 1 Zn s 30 -26.459683 1 Zn dxx
33 -26.437022 1 Zn dyy 35 -26.429171 1 Zn dzz
108 25.716612 1 Zn gxxyy 110 25.713384 1 Zn gxxzz
117 25.702878 1 Zn gyyzz 3 20.787346 1 Zn s
6 20.257871 1 Zn s 5 -15.763471 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942471D+02
MO Center= -2.3D-08, 5.1D-01, -4.3D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.378293 2 S s 158 -1.378293 3 S s
122 -1.227333 2 S s 159 1.227333 3 S s
120 -1.098532 2 S s 157 1.098532 3 S s
124 0.827969 2 S s 161 -0.827969 3 S s
123 0.612898 2 S s 160 -0.612898 3 S s
Vector 189 Occ=0.000000D+00 E= 1.942872D+02
MO Center= 2.3D-08, 5.1D-01, 6.8D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.378649 2 S s 158 1.378649 3 S s
122 -1.229324 2 S s 159 -1.229324 3 S s
120 -1.098607 2 S s 157 -1.098607 3 S s
124 0.834069 2 S s 161 0.834069 3 S s
125 0.648684 2 S s 162 0.648684 3 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475385D+02
MO Center= -6.0D-15, -5.4D-01, -1.1D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001186 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.912955D+01
MO Center= -1.7D-03, 5.1D-01, 1.5D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.462776 2 S s 158 0.462348 3 S s
120 0.290710 2 S s 157 0.290441 3 S s
Vector 3 Occ=1.000000D+00 E=-8.912955D+01
MO Center= 1.7D-03, 5.1D-01, 1.4D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.462349 2 S s 158 -0.462777 3 S s
120 0.290441 2 S s 157 -0.290710 3 S s
Vector 4 Occ=1.000000D+00 E=-4.248680D+01
MO Center= -2.1D-13, -5.4D-01, -4.2D-13, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986436 1 Zn s 3 -0.045167 1 Zn s
4 0.033637 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.746415D+01
MO Center= -4.4D-14, -5.4D-01, 8.1D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998891 1 Zn pz
Vector 6 Occ=1.000000D+00 E=-3.746391D+01
MO Center= 5.7D-13, -5.4D-01, -3.7D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998887 1 Zn py
Vector 7 Occ=1.000000D+00 E=-3.746288D+01
MO Center= -6.3D-13, -5.4D-01, -2.1D-14, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998876 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.211357D+00
MO Center= -4.7D-04, 5.1D-01, 8.6D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.417493 2 S s 160 0.417386 3 S s
122 0.368706 2 S s 159 0.368611 3 S s
121 -0.226710 2 S s 158 -0.226652 3 S s
120 -0.084589 2 S s 157 -0.084567 3 S s
Vector 9 Occ=1.000000D+00 E=-8.211356D+00
MO Center= 4.7D-04, 5.1D-01, 7.1D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.417523 2 S s 160 -0.417630 3 S s
122 0.368627 2 S s 159 -0.368722 3 S s
121 -0.226653 2 S s 158 0.226712 3 S s
120 -0.084567 2 S s 157 0.084589 3 S s
Vector 10 Occ=1.000000D+00 E=-6.170511D+00
MO Center= -3.3D-03, 5.1D-01, -6.3D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.434332 2 S px 166 -0.433548 3 S px
130 -0.248792 2 S py 167 -0.248341 3 S py
126 0.232192 2 S px 163 -0.231773 3 S px
127 -0.133018 2 S py 164 -0.132778 3 S py
136 0.037126 2 S px 173 -0.037059 3 S px
Vector 11 Occ=1.000000D+00 E=-6.170511D+00
MO Center= 3.3D-03, 5.1D-01, -7.7D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.433208 2 S px 166 0.433993 3 S px
130 -0.248925 2 S py 167 0.249374 3 S py
126 0.231591 2 S px 163 0.232011 3 S px
127 -0.133094 2 S py 164 0.133334 3 S py
136 0.037086 2 S px 173 0.037153 3 S px
Vector 12 Occ=1.000000D+00 E=-6.169776D+00
MO Center= -6.1D-04, 5.1D-01, -4.6D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.434232 2 S py 167 0.434087 3 S py
129 0.248729 2 S px 166 -0.248646 3 S px
127 0.231968 2 S py 164 0.231890 3 S py
126 0.132858 2 S px 163 -0.132813 3 S px
137 0.036347 2 S py 174 0.036334 3 S py
Vector 13 Occ=1.000000D+00 E=-6.169776D+00
MO Center= 6.1D-04, 5.1D-01, -6.7D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.433750 2 S py 167 -0.433895 3 S py
129 0.249248 2 S px 166 0.249331 3 S px
127 0.231709 2 S py 164 -0.231787 3 S py
126 0.133128 2 S px 163 0.133173 3 S px
137 0.036297 2 S py 174 -0.036309 3 S py
Vector 14 Occ=1.000000D+00 E=-6.169552D+00
MO Center= -2.7D-03, 5.1D-01, 5.4D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.500716 2 S pz 168 0.499978 3 S pz
128 0.267483 2 S pz 165 0.267089 3 S pz
138 0.041883 2 S pz 175 0.041821 3 S pz
Vector 15 Occ=1.000000D+00 E=-6.169552D+00
MO Center= 2.7D-03, 5.1D-01, 5.0D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.499981 2 S pz 168 -0.500719 3 S pz
128 0.267089 2 S pz 165 -0.267483 3 S pz
138 0.041810 2 S pz 175 -0.041872 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.121570D+00
MO Center= -6.1D-11, -5.4D-01, 3.5D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621156 1 Zn s 4 0.314670 1 Zn s
5 -0.146378 1 Zn s 30 0.146214 1 Zn dxx
33 0.146173 1 Zn dyy 35 0.145781 1 Zn dzz
6 0.087693 1 Zn s 48 0.069313 1 Zn dxx
51 0.068827 1 Zn dyy 53 0.068596 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.512556D+00
MO Center= -8.8D-11, -5.4D-01, 2.6D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984928 1 Zn py 19 -0.027316 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.511751D+00
MO Center= -1.8D-11, -5.4D-01, -3.5D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984901 1 Zn pz 20 -0.026521 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.511514D+00
MO Center= 9.9D-11, -5.4D-01, 5.9D-13, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985611 1 Zn px 18 -0.027640 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.360018D-01
MO Center= -2.1D-08, 3.2D-01, -3.9D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.459242 2 S s 161 0.459242 3 S s
123 -0.236948 2 S s 160 -0.236948 3 S s
30 0.219332 1 Zn dxx 125 0.188635 2 S s
162 0.188635 3 S s 35 -0.159752 1 Zn dzz
122 -0.148135 2 S s 159 -0.148135 3 S s
Vector 21 Occ=1.000000D+00 E=-9.221417D-01
MO Center= 2.4D-08, 3.4D-01, -7.5D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.484497 1 Zn dxy 124 -0.473441 2 S s
161 0.473441 3 S s 123 0.243134 2 S s
160 -0.243134 3 S s 125 -0.196898 2 S s
162 0.196898 3 S s 122 0.151746 2 S s
159 -0.151746 3 S s 49 0.072646 1 Zn dxy
Vector 22 Occ=9.999988D-01 E=-7.929297D-01
MO Center= -1.8D-10, -5.1D-01, -9.3D-12, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.942987 1 Zn dyy 30 -0.540050 1 Zn dxx
35 -0.394970 1 Zn dzz 51 0.127356 1 Zn dyy
48 -0.076358 1 Zn dxx 53 -0.044287 1 Zn dzz
124 0.039853 2 S s 161 0.039853 3 S s
140 0.029919 2 S py 177 0.029919 3 S py
Vector 23 Occ=9.999988D-01 E=-7.922808D-01
MO Center= -1.2D-10, -5.3D-01, 4.5D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.638293 1 Zn dxz 50 0.219791 1 Zn dxz
44 0.034968 1 Zn dxz 141 -0.032301 2 S pz
178 0.032301 3 S pz
Vector 24 Occ=9.999987D-01 E=-7.912772D-01
MO Center= 1.2D-10, -5.3D-01, -1.8D-12, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.652599 1 Zn dyz 52 0.208763 1 Zn dyz
46 0.035428 1 Zn dyz
Vector 25 Occ=9.999982D-01 E=-7.862946D-01
MO Center= 6.6D-09, -4.4D-01, 4.2D-12, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.852972 1 Zn dzz 30 -0.727109 1 Zn dxx
124 0.131299 2 S s 161 0.131299 3 S s
53 0.117488 1 Zn dzz 33 -0.107031 1 Zn dyy
48 -0.087863 1 Zn dxx 123 -0.065172 2 S s
160 -0.065172 3 S s 125 0.055112 2 S s
Vector 26 Occ=9.999980D-01 E=-7.854595D-01
MO Center= -1.0D-08, -4.1D-01, -1.4D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.550055 1 Zn dxy 49 0.203223 1 Zn dxy
124 0.169970 2 S s 161 -0.169970 3 S s
123 -0.084672 2 S s 160 0.084672 3 S s
125 0.070322 2 S s 162 -0.070322 3 S s
122 -0.054694 2 S s 159 0.054694 3 S s
Vector 27 Occ=9.679310D-01 E=-5.899501D-01
MO Center= 7.0D-09, 2.8D-01, 2.3D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.346985 1 Zn s 139 -0.274029 2 S px
176 0.274029 3 S px 3 0.186649 1 Zn s
124 0.160676 2 S s 161 0.160676 3 S s
35 -0.159629 1 Zn dzz 125 0.147678 2 S s
162 0.147678 3 S s 136 -0.144384 2 S px
Vector 28 Occ=8.013310D-01 E=-5.188976D-01
MO Center= -6.8D-09, 3.8D-01, -1.8D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.304839 2 S py 177 -0.304839 3 S py
139 -0.251487 2 S px 176 -0.251487 3 S px
31 -0.245800 1 Zn dxy 137 0.151826 2 S py
174 -0.151826 3 S py 136 -0.129219 2 S px
173 -0.129219 3 S px 15 0.128180 1 Zn px
Vector 29 Occ=6.458291D-01 E=-4.855009D-01
MO Center= -6.3D-09, 3.9D-01, 1.5D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.399011 2 S pz 178 0.399011 3 S pz
144 0.197326 2 S pz 181 0.197326 3 S pz
138 0.194258 2 S pz 175 0.194258 3 S pz
34 -0.147169 1 Zn dyz 131 -0.133916 2 S pz
168 -0.133916 3 S pz 17 0.096092 1 Zn pz
Vector 30 Occ=6.380950D-01 E=-4.840363D-01
MO Center= -5.1D-09, 3.3D-01, -1.1D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.337063 2 S py 177 0.337063 3 S py
139 0.199962 2 S px 176 -0.199962 3 S px
137 0.166248 2 S py 174 0.166248 3 S py
143 0.158902 2 S py 180 0.158902 3 S py
33 -0.141485 1 Zn dyy 30 0.114268 1 Zn dxx
Vector 31 Occ=4.945849D-01 E=-4.580893D-01
MO Center= 7.1D-09, 4.7D-01, 1.9D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.432860 2 S pz 178 -0.432860 3 S pz
32 0.254452 1 Zn dxz 144 0.220825 2 S pz
181 -0.220825 3 S pz 138 0.209852 2 S pz
175 -0.209852 3 S pz 131 -0.143692 2 S pz
168 0.143692 3 S pz 128 -0.075998 2 S pz
Vector 32 Occ=4.375574D-01 E=-4.479359D-01
MO Center= 2.4D-09, 4.5D-01, -2.4D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.340451 2 S px 176 0.340451 3 S px
140 0.283314 2 S py 177 -0.283314 3 S py
31 0.258842 1 Zn dxy 142 0.176794 2 S px
179 0.176794 3 S px 136 0.167227 2 S px
173 0.167227 3 S px 143 0.162057 2 S py
Vector 33 Occ=1.443403D-02 E=-3.045263D-01
MO Center= 1.2D-09, -8.3D-01, -4.0D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.427709 1 Zn s 140 -0.233764 2 S py
177 -0.233764 3 S py 16 0.221832 1 Zn py
30 -0.203290 1 Zn dxx 19 0.187970 1 Zn py
143 -0.187558 2 S py 180 -0.187558 3 S py
25 0.163676 1 Zn py 139 0.136052 2 S px
Vector 34 Occ=2.376576D-04 E=-2.119652D-01
MO Center= 1.0D-09, -4.9D-01, -1.7D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.603250 1 Zn pz 17 0.409829 1 Zn pz
20 0.343736 1 Zn pz 144 -0.221639 2 S pz
181 -0.221639 3 S pz 141 -0.209487 2 S pz
178 -0.209487 3 S pz 153 0.115278 2 S dxz
190 -0.115278 3 S dxz 138 -0.097022 2 S pz
Vector 35 Occ=4.635051D-06 E=-1.455510D-01
MO Center= -2.1D-08, 5.9D-01, -3.2D-11, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.057173 1 Zn s 25 0.784590 1 Zn py
8 0.508762 1 Zn s 124 -0.241901 2 S s
161 -0.241901 3 S s 132 -0.221349 2 S s
169 -0.221348 3 S s 125 -0.210305 2 S s
162 -0.210305 3 S s 28 0.184856 1 Zn py
Vector 36 Occ=1.578621D-06 E=-1.295150D-01
MO Center= 7.2D-08, -6.5D-01, -2.9D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.924719 1 Zn px 27 0.434179 1 Zn px
125 0.316680 2 S s 162 -0.316680 3 S s
55 -0.243924 1 Zn dxy 124 0.207869 2 S s
161 -0.207869 3 S s 132 0.182238 2 S s
169 -0.182238 3 S s 143 -0.162693 2 S py
Vector 37 Occ=8.921127D-07 E=-1.213036D-01
MO Center= -3.5D-08, -1.1D+00, -2.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.861628 1 Zn s 132 -1.725225 2 S s
169 -1.725225 3 S s 25 1.165852 1 Zn py
4 -0.706295 1 Zn s 8 -0.662770 1 Zn s
133 -0.598160 2 S px 170 0.598160 3 S px
142 -0.431083 2 S px 179 0.431083 3 S px
Vector 38 Occ=1.211389D-07 E=-9.392929D-02
MO Center= 4.1D-10, -1.1D-02, -1.4D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.799509 1 Zn pz 135 0.294162 2 S pz
172 0.294162 3 S pz 26 -0.286030 1 Zn pz
17 -0.200520 1 Zn pz 58 -0.186869 1 Zn dyz
20 -0.166172 1 Zn pz 153 -0.101626 2 S dxz
190 0.101626 3 S dxz 141 -0.088866 2 S pz
Vector 39 Occ=9.991172D-08 E=-9.138886D-02
MO Center= 1.0D-08, 4.3D-01, 4.9D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.936682 1 Zn s 132 -1.530177 2 S s
169 -1.530177 3 S s 25 1.217218 1 Zn py
133 -0.669055 2 S px 170 0.669055 3 S px
28 -0.651296 1 Zn py 16 0.248838 1 Zn py
142 -0.239072 2 S px 179 0.239072 3 S px
Vector 40 Occ=1.846239D-08 E=-6.978955D-02
MO Center= -1.8D-07, 5.0D-01, 3.9D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.898234 1 Zn s 132 -1.876227 2 S s
169 -1.876227 3 S s 25 1.222024 1 Zn py
57 -0.690624 1 Zn dyy 8 -0.653022 1 Zn s
54 -0.520633 1 Zn dxx 142 -0.307766 2 S px
179 0.307766 3 S px 59 -0.303514 1 Zn dzz
Vector 41 Occ=1.452271D-08 E=-6.681027D-02
MO Center= 1.5D-07, 1.9D-01, 5.9D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.868091 1 Zn px 132 1.370876 2 S s
169 -1.370876 3 S s 143 -0.460323 2 S py
180 0.460323 3 S py 27 -0.454847 1 Zn px
55 -0.324594 1 Zn dxy 142 0.259840 2 S px
179 0.259840 3 S px 134 0.229848 2 S py
Vector 42 Occ=1.239805D-08 E=-6.485855D-02
MO Center= 1.1D-09, 1.7D-01, -2.5D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.951672 1 Zn px 132 1.783236 2 S s
169 -1.783235 3 S s 134 -1.318108 2 S py
171 1.318108 3 S py 133 0.783005 2 S px
170 0.783005 3 S px 27 -0.604742 1 Zn px
15 0.262203 1 Zn px 125 0.231652 2 S s
Vector 43 Occ=7.793326D-09 E=-5.918185D-02
MO Center= -1.6D-08, 4.4D-01, -4.2D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.302445 2 S pz 172 -1.302445 3 S pz
144 -0.475611 2 S pz 181 0.475611 3 S pz
56 -0.150786 1 Zn dxz 141 -0.147346 2 S pz
178 0.147346 3 S pz 153 -0.103365 2 S dxz
190 -0.103365 3 S dxz 138 -0.083941 2 S pz
Vector 44 Occ=4.707981D-09 E=-5.310431D-02
MO Center= 1.3D-08, -3.1D-01, -5.2D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.237320 2 S pz 172 1.237320 3 S pz
58 1.125906 1 Zn dyz 29 -0.888695 1 Zn pz
144 -0.624038 2 S pz 181 -0.624038 3 S pz
26 -0.452368 1 Zn pz 17 0.162957 1 Zn pz
155 0.139915 2 S dyz 192 0.139915 3 S dyz
Vector 45 Occ=3.279278D-09 E=-4.879611D-02
MO Center= 2.2D-09, 9.9D-01, 6.4D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.581514 1 Zn s 132 -4.570289 2 S s
169 -4.570289 3 S s 8 2.177416 1 Zn s
25 1.591228 1 Zn py 133 -1.153978 2 S px
170 1.153978 3 S px 28 1.002129 1 Zn py
54 0.782071 1 Zn dxx 59 0.578839 1 Zn dzz
Vector 46 Occ=2.412638D-09 E=-4.517331D-02
MO Center= -1.3D-08, -1.8D+00, -8.1D-10, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.166168 2 S s 169 -1.166168 3 S s
134 1.154211 2 S py 171 1.154211 3 S py
8 1.109249 1 Zn s 28 -0.879311 1 Zn py
142 -0.507490 2 S px 179 0.507490 3 S px
57 0.435348 1 Zn dyy 133 0.334952 2 S px
Vector 47 Occ=0.000000D+00 E=-3.253649D-02
MO Center= 1.6D-08, 7.1D-01, 5.1D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.209108 2 S s 169 -5.209108 3 S s
24 2.515975 1 Zn px 133 2.133646 2 S px
170 2.133646 3 S px 125 -0.770393 2 S s
162 0.770393 3 S s 143 -0.497391 2 S py
180 0.497391 3 S py 27 0.419367 1 Zn px
Vector 48 Occ=0.000000D+00 E=-1.885838D-02
MO Center= 4.2D-09, -8.7D-01, 1.0D-09, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.423131 2 S s 169 -2.423131 3 S s
27 2.106250 1 Zn px 24 1.406185 1 Zn px
133 -1.178585 2 S px 170 -1.178585 3 S px
134 -1.069700 2 S py 171 1.069700 3 S py
142 0.592209 2 S px 179 0.592209 3 S px
Vector 49 Occ=0.000000D+00 E=-1.438588D-02
MO Center= 4.0D-09, -7.2D-01, -9.1D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.383254 1 Zn dyz 29 1.244670 1 Zn pz
135 -0.986553 2 S pz 172 -0.986553 3 S pz
153 0.233537 2 S dxz 190 -0.233537 3 S dxz
26 0.224087 1 Zn pz 34 -0.119655 1 Zn dyz
17 0.107428 1 Zn pz 40 -0.097105 1 Zn dyz
Vector 50 Occ=0.000000D+00 E=-1.046322D-02
MO Center= -2.8D-09, -2.2D-01, -6.0D-10, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.231898 1 Zn dxz 144 0.756779 2 S pz
181 -0.756779 3 S pz 155 0.315466 2 S dyz
192 -0.315466 3 S dyz 32 -0.178996 1 Zn dxz
153 -0.173663 2 S dxz 190 -0.173663 3 S dxz
38 -0.132691 1 Zn dxz 50 -0.117433 1 Zn dxz
Vector 51 Occ=0.000000D+00 E=-8.783915D-03
MO Center= 2.5D-09, 3.1D-01, 8.7D-09, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.373348 1 Zn s 132 -4.059669 2 S s
169 -4.059669 3 S s 8 -3.264398 1 Zn s
133 -2.267816 2 S px 170 2.267816 3 S px
134 1.825838 2 S py 171 1.825838 3 S py
57 -1.410753 1 Zn dyy 25 1.322134 1 Zn py
Vector 52 Occ=0.000000D+00 E=-9.011711D-05
MO Center= 4.1D-09, -1.3D+00, 3.1D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.210275 1 Zn s 132 -3.388209 2 S s
169 -3.388209 3 S s 54 -1.217331 1 Zn dxx
28 1.200097 1 Zn py 59 -1.074572 1 Zn dzz
133 -0.828448 2 S px 170 0.828448 3 S px
125 0.762659 2 S s 162 0.762658 3 S s
Vector 53 Occ=0.000000D+00 E= 4.133820D-02
MO Center= 9.7D-10, -1.4D-01, 3.0D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.733353 1 Zn pz 17 -0.852409 1 Zn pz
58 0.761908 1 Zn dyz 20 -0.697810 1 Zn pz
29 -0.674014 1 Zn pz 135 -0.593028 2 S pz
172 -0.593028 3 S pz 14 -0.283299 1 Zn pz
89 0.252663 1 Zn fzzz 87 0.246888 1 Zn fyyz
Vector 54 Occ=0.000000D+00 E= 6.021547D-02
MO Center= 1.5D-07, -5.0D-02, -6.0D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.204125 1 Zn s 132 -6.216709 2 S s
169 -6.216710 3 S s 25 4.717730 1 Zn py
133 -2.586190 2 S px 170 2.586190 3 S px
57 2.183223 1 Zn dyy 4 1.415450 1 Zn s
134 1.349980 2 S py 171 1.349980 3 S py
Vector 55 Occ=0.000000D+00 E= 6.445505D-02
MO Center= -6.2D-08, 1.4D-01, 5.0D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.884426 2 S s 169 -8.884426 3 S s
24 8.637997 1 Zn px 133 3.444692 2 S px
170 3.444692 3 S px 134 -2.599302 2 S py
171 2.599302 3 S py 15 -1.054296 1 Zn px
18 -0.891645 1 Zn px 55 0.882447 1 Zn dxy
Vector 56 Occ=0.000000D+00 E= 9.193820D-02
MO Center= -1.3D-08, 3.9D-01, 2.3D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.659076 1 Zn s 132 -9.595369 2 S s
169 -9.595368 3 S s 25 6.360020 1 Zn py
125 -2.354517 2 S s 162 -2.354517 3 S s
59 -2.331792 1 Zn dzz 133 -2.142686 2 S px
170 2.142686 3 S px 142 -1.650070 2 S px
Vector 57 Occ=0.000000D+00 E= 9.465820D-02
MO Center= -1.4D-07, -3.5D-01, -3.9D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.592871 1 Zn px 132 7.078865 2 S s
169 -7.078867 3 S s 55 3.978122 1 Zn dxy
125 3.510533 2 S s 162 -3.510534 3 S s
142 2.358722 2 S px 179 2.358722 3 S px
134 -1.355746 2 S py 171 1.355746 3 S py
Vector 58 Occ=0.000000D+00 E= 1.326845D-01
MO Center= 1.3D-08, 3.0D-01, -1.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.786803 1 Zn dxx 132 -2.224504 2 S s
169 -2.224503 3 S s 59 2.071519 1 Zn dzz
57 1.802073 1 Zn dyy 7 -1.776255 1 Zn s
8 1.283573 1 Zn s 133 -1.262362 2 S px
170 1.262361 3 S px 5 1.237702 1 Zn s
Vector 59 Occ=0.000000D+00 E= 1.527652D-01
MO Center= 1.6D-08, 5.9D-01, -8.5D-10, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.492246 2 S s 169 -2.492246 3 S s
133 1.822203 2 S px 170 1.822203 3 S px
24 1.429307 1 Zn px 55 1.213861 1 Zn dxy
142 -1.007914 2 S px 179 -1.007914 3 S px
134 -0.826302 2 S py 171 0.826302 3 S py
Vector 60 Occ=0.000000D+00 E= 1.660227D-01
MO Center= -2.8D-08, 4.3D-01, 1.0D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -1.435001 2 S pz 181 1.435001 3 S pz
135 1.315703 2 S pz 172 -1.315703 3 S pz
153 0.685821 2 S dxz 190 0.685821 3 S dxz
141 0.465178 2 S pz 178 -0.465178 3 S pz
56 0.352588 1 Zn dxz 50 -0.281681 1 Zn dxz
Vector 61 Occ=0.000000D+00 E= 1.753127D-01
MO Center= -6.1D-07, 6.3D-01, -8.8D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.230476 2 S s 169 -2.230477 3 S s
24 2.029136 1 Zn px 143 -1.855195 2 S py
180 1.855195 3 S py 133 1.727289 2 S px
170 1.727288 3 S px 134 1.117212 2 S py
171 -1.117212 3 S py 27 -0.652989 1 Zn px
Vector 62 Occ=0.000000D+00 E= 1.764840D-01
MO Center= 6.4D-07, -5.8D-01, -2.7D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.887772 1 Zn dxx 132 -2.731444 2 S s
169 -2.731443 3 S s 142 -2.261453 2 S px
179 2.261453 3 S px 57 2.239019 1 Zn dyy
59 1.724697 1 Zn dzz 25 1.699127 1 Zn py
8 1.357043 1 Zn s 134 1.197008 2 S py
Vector 63 Occ=0.000000D+00 E= 1.816700D-01
MO Center= 1.6D-07, 5.8D-01, 8.2D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.411656 2 S pz 181 -1.411656 3 S pz
135 -1.031158 2 S pz 172 1.031158 3 S pz
153 0.596096 2 S dxz 190 0.596096 3 S dxz
155 0.524886 2 S dyz 192 -0.524887 3 S dyz
141 -0.483815 2 S pz 178 0.483815 3 S pz
Vector 64 Occ=0.000000D+00 E= 1.822293D-01
MO Center= -1.4D-07, 5.0D-01, 3.7D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.032834 2 S pz 181 2.032834 3 S pz
135 -1.785643 2 S pz 172 -1.785643 3 S pz
29 0.840934 1 Zn pz 141 -0.584632 2 S pz
178 -0.584632 3 S pz 155 0.489738 2 S dyz
192 0.489738 3 S dyz 153 -0.195757 2 S dxz
Vector 65 Occ=0.000000D+00 E= 2.043793D-01
MO Center= 3.0D-09, 3.2D-01, 5.0D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.947706 2 S dyz 192 0.947706 3 S dyz
144 -0.899217 2 S pz 181 -0.899217 3 S pz
135 0.817955 2 S pz 172 0.817955 3 S pz
58 -0.514563 1 Zn dyz 26 -0.322042 1 Zn pz
141 0.304274 2 S pz 178 0.304274 3 S pz
Vector 66 Occ=0.000000D+00 E= 2.045324D-01
MO Center= 3.0D-08, 4.4D-01, -5.0D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.412648 1 Zn s 54 -3.707084 1 Zn dxx
57 -3.533093 1 Zn dyy 59 -3.326637 1 Zn dzz
8 -2.805436 1 Zn s 143 -2.196844 2 S py
180 -2.196844 3 S py 134 2.090886 2 S py
171 2.090886 3 S py 132 -2.047243 2 S s
Vector 67 Occ=0.000000D+00 E= 2.445220D-01
MO Center= -5.1D-08, -8.4D-02, 1.5D-11, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.626757 1 Zn s 132 -5.714454 2 S s
169 -5.714452 3 S s 25 2.526149 1 Zn py
59 -2.194655 1 Zn dzz 125 1.886297 2 S s
162 1.886296 3 S s 133 -1.821120 2 S px
170 1.821120 3 S px 57 -1.060056 1 Zn dyy
Vector 68 Occ=0.000000D+00 E= 2.529336D-01
MO Center= 1.5D-08, 1.0D-01, 3.7D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.481450 2 S s 169 -5.481452 3 S s
125 -3.904656 2 S s 162 3.904657 3 S s
24 2.715370 1 Zn px 55 1.576331 1 Zn dxy
124 1.341055 2 S s 161 -1.341056 3 S s
151 1.025835 2 S dxx 188 -1.025835 3 S dxx
Vector 69 Occ=0.000000D+00 E= 2.830232D-01
MO Center= -3.5D-08, 4.5D-01, 2.5D-11, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.003085 1 Zn px 142 1.708080 2 S px
179 1.708080 3 S px 125 1.652869 2 S s
162 -1.652869 3 S s 55 1.511489 1 Zn dxy
132 1.264754 2 S s 169 -1.264754 3 S s
134 -1.042175 2 S py 171 1.042175 3 S py
Vector 70 Occ=0.000000D+00 E= 2.910245D-01
MO Center= -8.3D-10, 4.5D-02, -3.7D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.518345 1 Zn dxz 144 1.204475 2 S pz
181 -1.204475 3 S pz 155 -0.874078 2 S dyz
192 0.874078 3 S dyz 50 -0.818106 1 Zn dxz
153 0.451811 2 S dxz 190 0.451811 3 S dxz
32 0.410836 1 Zn dxz 135 -0.364183 2 S pz
Vector 71 Occ=0.000000D+00 E= 3.048974D-01
MO Center= 9.0D-09, 5.5D-02, -3.1D-10, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.314280 2 S s 162 5.314279 3 S s
54 -3.250075 1 Zn dxx 7 2.936694 1 Zn s
57 -2.746001 1 Zn dyy 25 -1.750027 1 Zn py
59 -1.747035 1 Zn dzz 124 -1.287105 2 S s
161 -1.287105 3 S s 5 -1.039479 1 Zn s
Vector 72 Occ=0.000000D+00 E= 3.120804D-01
MO Center= -6.3D-11, 2.1D-01, 5.3D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.534862 1 Zn dyz 144 -1.091720 2 S pz
181 -1.091720 3 S pz 153 -1.036474 2 S dxz
190 1.036474 3 S dxz 52 -0.654260 1 Zn dyz
17 0.442865 1 Zn pz 135 0.415414 2 S pz
172 0.415414 3 S pz 20 0.349656 1 Zn pz
Vector 73 Occ=0.000000D+00 E= 3.137288D-01
MO Center= 4.5D-09, -2.8D-02, -5.0D-10, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 6.496875 1 Zn px 132 5.086829 2 S s
169 -5.086829 3 S s 55 4.392241 1 Zn dxy
125 2.887212 2 S s 162 -2.887212 3 S s
133 2.075251 2 S px 170 2.075251 3 S px
134 -1.212845 2 S py 171 1.212845 3 S py
Vector 74 Occ=0.000000D+00 E= 3.736670D-01
MO Center= 2.0D-08, 1.4D-02, 5.0D-11, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.376441 2 S s 162 3.376441 3 S s
54 -2.461648 1 Zn dxx 143 -1.988935 2 S py
180 -1.988935 3 S py 57 1.658382 1 Zn dyy
4 1.594298 1 Zn s 5 1.198945 1 Zn s
51 -0.845572 1 Zn dyy 151 -0.805446 2 S dxx
Vector 75 Occ=0.000000D+00 E= 4.848445D-01
MO Center= -1.3D-07, 6.6D-02, -2.9D-09, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.048673 2 S s 162 -7.048672 3 S s
55 3.738160 1 Zn dxy 24 3.065529 1 Zn px
142 2.481238 2 S px 179 2.481238 3 S px
15 2.418359 1 Zn px 18 2.008350 1 Zn px
124 -1.653264 2 S s 161 1.653264 3 S s
Vector 76 Occ=0.000000D+00 E= 4.948117D-01
MO Center= 1.3D-07, 3.0D-01, -1.7D-10, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -6.222873 1 Zn s 125 6.199314 2 S s
162 6.199315 3 S s 4 5.880090 1 Zn s
5 5.278177 1 Zn s 59 3.733251 1 Zn dzz
142 2.409238 2 S px 179 -2.409239 3 S px
25 -2.183191 1 Zn py 57 1.856535 1 Zn dyy
Vector 77 Occ=0.000000D+00 E= 5.356483D-01
MO Center= -3.0D-10, -3.8D-01, 5.2D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.748275 1 Zn dyz 58 -1.551608 1 Zn dyz
34 -1.312575 1 Zn dyz 40 0.638639 1 Zn dyz
153 -0.423167 2 S dxz 190 0.423167 3 S dxz
135 0.376980 2 S pz 172 0.376980 3 S pz
116 0.265078 1 Zn gyyyz 118 0.265164 1 Zn gyzzz
Vector 78 Occ=0.000000D+00 E= 5.848912D-01
MO Center= 1.4D-08, -1.4D-01, -2.7D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.128135 1 Zn s 132 -2.461336 2 S s
169 -2.461336 3 S s 51 -1.472095 1 Zn dyy
25 1.387162 1 Zn py 53 1.006123 1 Zn dzz
57 1.001219 1 Zn dyy 4 0.884335 1 Zn s
133 -0.790471 2 S px 170 0.790471 3 S px
Vector 79 Occ=0.000000D+00 E= 5.872316D-01
MO Center= 2.4D-09, -4.7D-01, -9.5D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.915269 1 Zn dxz 56 -1.513642 1 Zn dxz
32 -1.335162 1 Zn dxz 38 0.663242 1 Zn dxz
153 0.561328 2 S dxz 190 0.561328 3 S dxz
155 -0.380387 2 S dyz 192 0.380388 3 S dyz
114 0.274484 1 Zn gxzzz 107 0.268806 1 Zn gxxxz
Vector 80 Occ=0.000000D+00 E= 6.075218D-01
MO Center= -1.2D-08, -4.7D-01, 2.0D-10, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.778438 1 Zn s 54 8.191502 1 Zn dxx
7 -7.895245 1 Zn s 4 7.560314 1 Zn s
57 7.526450 1 Zn dyy 59 6.817353 1 Zn dzz
125 -3.714733 2 S s 162 -3.714733 3 S s
3 2.788891 1 Zn s 6 2.064132 1 Zn s
Vector 81 Occ=0.000000D+00 E= 7.248727D-01
MO Center= -2.9D-10, -5.6D-01, -1.0D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.245686 1 Zn s 132 -5.022130 2 S s
169 -5.022130 3 S s 25 3.118808 1 Zn py
48 -3.050762 1 Zn dxx 125 2.581801 2 S s
162 2.581801 3 S s 59 -2.142480 1 Zn dzz
133 -2.056683 2 S px 170 2.056683 3 S px
Vector 82 Occ=0.000000D+00 E= 7.371078D-01
MO Center= -1.2D-10, -5.4D-01, 6.9D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.579596 1 Zn pz 82 -1.555394 1 Zn fxxz
87 -1.441601 1 Zn fyyz 26 -1.389323 1 Zn pz
89 -1.375204 1 Zn fzzz 20 0.992541 1 Zn pz
14 0.888454 1 Zn pz 52 0.378125 1 Zn dyz
23 -0.353827 1 Zn pz 135 0.343410 2 S pz
Vector 83 Occ=0.000000D+00 E= 7.469421D-01
MO Center= 4.5D-09, -5.6D-01, 2.3D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.775027 1 Zn px 15 -3.303046 1 Zn px
49 -3.225219 1 Zn dxy 132 3.203418 2 S s
169 -3.203418 3 S s 18 -2.409821 1 Zn px
80 1.930432 1 Zn fxxx 83 1.898205 1 Zn fxyy
12 -1.729523 1 Zn px 85 1.721625 1 Zn fxzz
Vector 84 Occ=0.000000D+00 E= 8.077697D-01
MO Center= 2.3D-08, -6.3D-01, 1.2D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.450854 1 Zn dxx 7 3.401558 1 Zn s
5 -2.468438 1 Zn s 4 -2.454810 1 Zn s
57 -2.438974 1 Zn dyy 59 -2.107769 1 Zn dzz
16 -1.401842 1 Zn py 86 1.346757 1 Zn fyyy
88 1.258201 1 Zn fyzz 3 -1.149428 1 Zn s
Vector 85 Occ=0.000000D+00 E= 8.683625D-01
MO Center= -4.6D-09, -2.3D-01, -1.8D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.106847 1 Zn dxy 132 3.088432 2 S s
169 -3.088432 3 S s 24 2.927142 1 Zn px
55 2.516146 1 Zn dxy 31 1.063305 1 Zn dxy
125 -1.051524 2 S s 162 1.051524 3 S s
133 0.972853 2 S px 170 0.972853 3 S px
Vector 86 Occ=0.000000D+00 E= 1.259207D+00
MO Center= -8.9D-07, 5.2D-01, -1.3D-10, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.934635 2 S s 162 -7.934630 3 S s
151 -2.787832 2 S dxx 188 2.787831 3 S dxx
154 -2.635246 2 S dyy 191 2.635244 3 S dyy
156 -2.586552 2 S dzz 193 2.586550 3 S dzz
132 -1.334291 2 S s 169 1.334290 3 S s
Vector 87 Occ=0.000000D+00 E= 1.290324D+00
MO Center= 1.0D-06, 4.2D-01, 5.2D-10, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.838572 2 S s 162 8.838576 3 S s
151 -2.811029 2 S dxx 188 -2.811031 3 S dxx
154 -2.769304 2 S dyy 191 -2.769305 3 S dyy
156 -2.691905 2 S dzz 193 -2.691907 3 S dzz
4 2.152575 1 Zn s 7 1.852915 1 Zn s
Vector 88 Occ=0.000000D+00 E= 1.358408D+00
MO Center= 4.3D-07, 4.0D-02, -1.8D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.635254 1 Zn fxyz 141 -0.935114 2 S pz
178 0.935114 3 S pz 144 0.900665 2 S pz
181 -0.900666 3 S pz 138 0.887184 2 S pz
175 -0.887185 3 S pz 135 -0.482009 2 S pz
172 0.482010 3 S pz 56 0.446541 1 Zn dxz
Vector 89 Occ=0.000000D+00 E= 1.359588D+00
MO Center= -4.8D-07, -4.7D-01, -4.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.340701 1 Zn fyyz 82 -1.301592 1 Zn fxxz
141 -0.306788 2 S pz 144 0.306094 2 S pz
178 -0.306787 3 S pz 181 0.306093 3 S pz
138 0.292989 2 S pz 175 0.292988 3 S pz
89 -0.272020 1 Zn fzzz 149 -0.204057 2 S dyz
Vector 90 Occ=0.000000D+00 E= 1.366280D+00
MO Center= -4.0D-06, 8.2D-02, 2.3D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.451734 1 Zn fxyy 140 -0.844687 2 S py
143 0.840703 2 S py 177 0.844684 3 S py
180 -0.840699 3 S py 137 0.810654 2 S py
174 -0.810650 3 S py 142 0.655095 2 S px
179 0.655092 3 S px 139 -0.602410 2 S px
Vector 91 Occ=0.000000D+00 E= 1.367372D+00
MO Center= 3.9D-06, -3.8D-01, 1.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.303089 1 Zn fyzz 125 1.116467 2 S s
162 1.116459 3 S s 86 -0.750104 1 Zn fyyy
81 0.398639 1 Zn fxxy 7 -0.384683 1 Zn s
154 -0.362356 2 S dyy 191 -0.362354 3 S dyy
25 -0.346713 1 Zn py 143 0.344571 2 S py
Vector 92 Occ=0.000000D+00 E= 1.369967D+00
MO Center= 3.9D-08, -3.8D-02, -9.7D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.035417 1 Zn fxxz 144 -0.903688 2 S pz
181 -0.903688 3 S pz 141 0.889506 2 S pz
178 0.889506 3 S pz 87 0.868417 1 Zn fyyz
89 -0.862443 1 Zn fzzz 138 -0.840766 2 S pz
175 -0.840766 3 S pz 135 0.540347 2 S pz
Vector 93 Occ=0.000000D+00 E= 1.483962D+00
MO Center= 7.0D-08, 2.4D-02, -4.2D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 9.637388 1 Zn s 5 6.884593 1 Zn s
57 4.146122 1 Zn dyy 59 4.100941 1 Zn dzz
3 3.942887 1 Zn s 54 3.896114 1 Zn dxx
48 3.497942 1 Zn dxx 7 -3.300621 1 Zn s
51 2.793636 1 Zn dyy 53 2.731860 1 Zn dzz
Vector 94 Occ=0.000000D+00 E= 1.494912D+00
MO Center= -2.0D-07, 2.3D-01, 1.8D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.195447 1 Zn s 7 -5.266504 1 Zn s
5 5.221983 1 Zn s 59 3.412501 1 Zn dzz
54 3.327296 1 Zn dxx 57 3.216517 1 Zn dyy
3 3.087546 1 Zn s 51 2.441834 1 Zn dyy
48 2.327051 1 Zn dxx 53 2.152351 1 Zn dzz
Vector 95 Occ=0.000000D+00 E= 1.501713D+00
MO Center= -4.0D-08, 1.0D-01, -1.3D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.952770 1 Zn fxzz 142 -0.874042 2 S px
179 -0.874042 3 S px 136 -0.763775 2 S px
173 -0.763775 3 S px 139 0.739503 2 S px
176 0.739503 3 S px 132 -0.697500 2 S s
169 0.697500 3 S s 37 0.601763 1 Zn dxy
Vector 96 Occ=0.000000D+00 E= 1.553568D+00
MO Center= 9.3D-08, 1.1D-01, -1.9D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.897437 1 Zn fxyz 141 1.117187 2 S pz
178 -1.117187 3 S pz 138 -0.915775 2 S pz
175 0.915775 3 S pz 144 -0.772190 2 S pz
181 0.772190 3 S pz 135 0.460612 2 S pz
172 -0.460612 3 S pz 147 0.301551 2 S dxz
Vector 97 Occ=0.000000D+00 E= 1.558270D+00
MO Center= -8.7D-08, 7.5D-02, 2.3D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.656914 1 Zn fxxz 141 -1.119739 2 S pz
178 -1.119739 3 S pz 138 0.915497 2 S pz
175 0.915497 3 S pz 144 0.835906 2 S pz
181 0.835906 3 S pz 89 -0.722800 1 Zn fzzz
135 -0.512602 2 S pz 172 -0.512602 3 S pz
Vector 98 Occ=0.000000D+00 E= 1.608522D+00
MO Center= 4.8D-08, 3.2D-02, 1.9D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.034839 1 Zn fxyy 140 0.884329 2 S py
177 -0.884329 3 S py 137 -0.691516 2 S py
174 0.691516 3 S py 133 0.661510 2 S px
170 0.661510 3 S px 132 0.643945 2 S s
143 -0.643643 2 S py 169 -0.643945 3 S s
Vector 99 Occ=0.000000D+00 E= 1.634419D+00
MO Center= -6.9D-08, -6.4D-02, -1.0D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.085387 1 Zn s 5 8.245396 1 Zn s
7 -6.353428 1 Zn s 54 5.889369 1 Zn dxx
57 5.658628 1 Zn dyy 59 5.477903 1 Zn dzz
3 4.815469 1 Zn s 53 3.746493 1 Zn dzz
51 3.697236 1 Zn dyy 48 3.540275 1 Zn dxx
Vector 100 Occ=0.000000D+00 E= 1.829005D+00
MO Center= 6.9D-08, 1.1D-01, 2.2D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.453277 1 Zn fxzz 49 -1.791875 1 Zn dxy
15 -1.601344 1 Zn px 139 -1.494714 2 S px
176 -1.494714 3 S px 18 -1.190401 1 Zn px
151 -0.866553 2 S dxx 188 0.866553 3 S dxx
140 0.852300 2 S py 177 -0.852300 3 S py
Vector 101 Occ=0.000000D+00 E= 1.874215D+00
MO Center= 6.2D-08, 5.1D-01, -1.6D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.089541 2 S dyz 186 -1.089541 3 S dyz
147 0.797356 2 S dxz 184 0.797356 3 S dxz
155 -0.685084 2 S dyz 192 0.685085 3 S dyz
153 -0.521877 2 S dxz 190 -0.521877 3 S dxz
84 -0.509811 1 Zn fxyz 56 0.181777 1 Zn dxz
Vector 102 Occ=0.000000D+00 E= 1.896244D+00
MO Center= 9.2D-07, 4.4D-01, 3.3D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.806983 1 Zn fxxy 125 0.649971 2 S s
162 0.649971 3 S s 148 -0.595256 2 S dyy
156 -0.595287 2 S dzz 185 -0.595257 3 S dyy
193 -0.595288 3 S dzz 150 0.580882 2 S dzz
152 0.581396 2 S dxy 187 0.580883 3 S dzz
Vector 103 Occ=0.000000D+00 E= 1.896924D+00
MO Center= -6.3D-08, 4.6D-01, -3.1D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.232163 2 S dyz 186 1.232163 3 S dyz
155 -0.826223 2 S dyz 192 -0.826223 3 S dyz
147 0.523920 2 S dxz 184 -0.523920 3 S dxz
82 -0.434813 1 Zn fxxz 87 0.386112 1 Zn fyyz
153 -0.333100 2 S dxz 190 0.333100 3 S dxz
Vector 104 Occ=0.000000D+00 E= 1.913405D+00
MO Center= -7.8D-07, 4.4D-01, 3.2D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.184641 1 Zn dxy 85 -0.937326 1 Zn fxzz
24 0.889189 1 Zn px 15 0.857218 1 Zn px
139 0.853017 2 S px 176 0.853018 3 S px
132 0.725629 2 S s 169 -0.725629 3 S s
49 0.659462 1 Zn dxy 150 -0.659438 2 S dzz
Vector 105 Occ=0.000000D+00 E= 1.952379D+00
MO Center= 9.3D-08, -1.0D-01, -3.6D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.521490 1 Zn s 48 2.293289 1 Zn dxx
81 2.161874 1 Zn fxxy 5 1.568748 1 Zn s
54 1.389414 1 Zn dxx 51 1.374019 1 Zn dyy
3 1.365577 1 Zn s 139 -1.299442 2 S px
176 1.299441 3 S px 53 1.217657 1 Zn dzz
Vector 106 Occ=0.000000D+00 E= 2.002009D+00
MO Center= -6.9D-08, 3.6D-01, -5.6D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.056140 1 Zn fxyy 49 0.949133 1 Zn dxy
37 0.840473 1 Zn dxy 31 -0.738906 1 Zn dxy
154 -0.652853 2 S dyy 191 0.652852 3 S dyy
145 -0.637666 2 S dxx 182 0.637666 3 S dxx
125 0.623848 2 S s 162 -0.623848 3 S s
Vector 107 Occ=0.000000D+00 E= 2.026250D+00
MO Center= -1.2D-07, 4.0D-01, 2.6D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.462079 1 Zn fxyz 147 -1.048080 2 S dxz
184 -1.048080 3 S dxz 153 0.981253 2 S dxz
190 0.981253 3 S dxz 50 0.932128 1 Zn dxz
149 0.806999 2 S dyz 186 -0.806999 3 S dyz
38 0.780283 1 Zn dxz 155 -0.735598 2 S dyz
Vector 108 Occ=0.000000D+00 E= 2.034333D+00
MO Center= 1.4D-07, 4.4D-01, 6.0D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.234418 2 S dxz 184 -1.234418 3 S dxz
153 -1.108184 2 S dxz 190 1.108184 3 S dxz
82 0.687394 1 Zn fxxz 52 0.558672 1 Zn dyz
40 0.502386 1 Zn dyz 149 -0.494860 2 S dyz
186 -0.494860 3 S dyz 89 -0.480637 1 Zn fzzz
Vector 109 Occ=0.000000D+00 E= 2.069676D+00
MO Center= 5.6D-08, 3.1D-01, 6.4D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.486858 1 Zn s 5 1.534305 1 Zn s
152 -1.243375 2 S dxy 189 1.243375 3 S dxy
33 -1.174844 1 Zn dyy 51 1.060496 1 Zn dyy
36 -1.012480 1 Zn dxx 146 1.013954 2 S dxy
183 -1.013954 3 S dxy 48 -0.947777 1 Zn dxx
Vector 110 Occ=0.000000D+00 E= 2.095963D+00
MO Center= -1.8D-08, -5.1D-01, -2.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.722152 1 Zn dyz 34 -3.981300 1 Zn dyz
52 2.514551 1 Zn dyz 116 1.517199 1 Zn gyyyz
118 1.520053 1 Zn gyzzz 109 1.506811 1 Zn gxxyz
46 -1.384069 1 Zn dyz 58 -0.962306 1 Zn dyz
26 -0.236068 1 Zn pz 94 0.218140 1 Zn gxxyz
Vector 111 Occ=0.000000D+00 E= 2.122912D+00
MO Center= -1.4D-07, -4.5D-01, 2.1D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.094372 1 Zn s 39 -2.522658 1 Zn dyy
41 2.074994 1 Zn dzz 33 2.054828 1 Zn dyy
35 -1.843382 1 Zn dzz 132 -1.596523 2 S s
169 -1.596522 3 S s 51 -1.459053 1 Zn dyy
53 1.266838 1 Zn dzz 25 1.228564 1 Zn py
Vector 112 Occ=0.000000D+00 E= 2.130772D+00
MO Center= 6.3D-10, -5.6D-01, 6.6D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.791059 1 Zn dxz 32 -4.065650 1 Zn dxz
50 2.714179 1 Zn dxz 114 1.541667 1 Zn gxzzz
107 1.528148 1 Zn gxxxz 112 1.526306 1 Zn gxyyz
44 -1.406112 1 Zn dxz 56 -1.142119 1 Zn dxz
84 0.344202 1 Zn fxyz 92 0.219980 1 Zn gxxxz
Vector 113 Occ=0.000000D+00 E= 2.188686D+00
MO Center= -4.9D-08, -1.1D-01, 1.1D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.200769 1 Zn s 7 2.861872 1 Zn s
48 -2.448555 1 Zn dxx 5 1.990000 1 Zn s
36 -1.707046 1 Zn dxx 81 -1.646359 1 Zn fxxy
132 -1.615293 2 S s 169 -1.615293 3 S s
54 1.537349 1 Zn dxx 139 1.520349 2 S px
Vector 114 Occ=0.000000D+00 E= 2.197626D+00
MO Center= 4.1D-08, -2.6D-01, -1.0D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.893737 1 Zn dxy 37 3.580194 1 Zn dxy
31 -3.175005 1 Zn dxy 15 2.689312 1 Zn px
85 -2.268022 1 Zn fxzz 18 2.092819 1 Zn px
24 -2.000489 1 Zn px 125 1.879458 2 S s
162 -1.879459 3 S s 132 -1.766591 2 S s
Vector 115 Occ=0.000000D+00 E= 2.311122D+00
MO Center= 1.4D-07, -4.0D-02, 2.4D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.764677 1 Zn dxy 31 -3.302620 1 Zn dxy
24 -2.258063 1 Zn px 55 -2.023433 1 Zn dxy
125 -2.016819 2 S s 162 2.016819 3 S s
132 -1.999843 2 S s 169 1.999843 3 S s
49 1.481427 1 Zn dxy 113 1.276658 1 Zn gxyzz
Vector 116 Occ=0.000000D+00 E= 2.322154D+00
MO Center= -1.5D-07, -5.2D-02, 1.6D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.921742 1 Zn s 4 -3.035532 1 Zn s
30 2.221034 1 Zn dxx 125 -2.065317 2 S s
162 -2.065317 3 S s 36 -1.904408 1 Zn dxx
132 -1.734701 2 S s 169 -1.734700 3 S s
41 1.551649 1 Zn dzz 5 -1.473428 1 Zn s
Vector 117 Occ=0.000000D+00 E= 3.551855D+00
MO Center= -7.1D-07, 4.5D-01, -3.9D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.287239 2 S s 161 -5.287237 3 S s
125 5.151966 2 S s 162 -5.151964 3 S s
151 -2.417820 2 S dxx 188 2.417819 3 S dxx
154 -2.403944 2 S dyy 156 -2.392116 2 S dzz
191 2.403943 3 S dyy 193 2.392115 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.626254D+00
MO Center= 6.5D-07, 4.6D-01, -2.6D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.067402 2 S s 162 6.067404 3 S s
124 5.304748 2 S s 161 5.304750 3 S s
156 -2.595214 2 S dzz 193 -2.595215 3 S dzz
151 -2.569348 2 S dxx 154 -2.568479 2 S dyy
188 -2.569349 3 S dxx 191 -2.568480 3 S dyy
Vector 119 Occ=0.000000D+00 E= 3.716326D+00
MO Center= -2.1D-11, -5.5D-01, -1.4D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.454816 1 Zn fxxz 77 1.429114 1 Zn fyyz
79 1.409603 1 Zn fzzz 14 -1.220594 1 Zn pz
82 -0.927891 1 Zn fxxz 87 -0.932041 1 Zn fyyz
89 -0.931928 1 Zn fzzz 17 0.538817 1 Zn pz
26 -0.491203 1 Zn pz 23 -0.397741 1 Zn pz
Vector 120 Occ=0.000000D+00 E= 3.807309D+00
MO Center= 2.9D-08, -4.7D-01, 5.7D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.871919 1 Zn s 4 -1.611164 1 Zn s
76 -1.450595 1 Zn fyyy 78 -1.451083 1 Zn fyzz
81 1.275744 1 Zn fxxy 71 -1.224216 1 Zn fxxy
13 1.196242 1 Zn py 3 -1.152541 1 Zn s
54 -0.982928 1 Zn dxx 53 -0.952483 1 Zn dzz
Vector 121 Occ=0.000000D+00 E= 3.925344D+00
MO Center= 1.6D-08, -4.7D-01, 2.3D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.660669 1 Zn fxzz 70 1.371199 1 Zn fxxx
12 -1.337523 1 Zn px 73 1.313409 1 Zn fxyy
124 -1.139094 2 S s 161 1.139094 3 S s
49 -1.085572 1 Zn dxy 80 -1.034497 1 Zn fxxx
83 -1.039011 1 Zn fxyy 85 -0.752654 1 Zn fxzz
Vector 122 Occ=0.000000D+00 E= 4.152224D+00
MO Center= -1.4D-09, -6.2D-01, 1.7D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.471444 1 Zn s 3 14.467887 1 Zn s
48 11.084690 1 Zn dxx 51 10.958158 1 Zn dyy
53 10.895672 1 Zn dzz 6 -10.501871 1 Zn s
5 9.319397 1 Zn s 59 6.049959 1 Zn dzz
57 6.008435 1 Zn dyy 54 5.926190 1 Zn dxx
Vector 123 Occ=0.000000D+00 E= 4.651856D+00
MO Center= 3.7D-11, -5.4D-01, -5.1D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.924505 1 Zn fyyz 87 -1.624730 1 Zn fyyz
72 -0.909481 1 Zn fxxz 79 -0.673878 1 Zn fzzz
82 0.512166 1 Zn fxxz 89 0.382603 1 Zn fzzz
67 0.163781 1 Zn fyyz 155 0.059212 2 S dyz
192 0.059212 3 S dyz 62 -0.051029 1 Zn fxxz
Vector 124 Occ=0.000000D+00 E= 4.661940D+00
MO Center= 3.7D-10, -5.4D-01, -3.7D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.749184 1 Zn fyzz 88 -1.586757 1 Zn fyzz
76 -1.017509 1 Zn fyyy 86 0.541319 1 Zn fyyy
71 0.330427 1 Zn fxxy 81 -0.214575 1 Zn fxxy
68 0.154490 1 Zn fyzz 125 -0.121521 2 S s
162 -0.121521 3 S s 16 0.104388 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.733911D+00
MO Center= 8.4D-09, -5.2D-01, 1.4D-10, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.696916 1 Zn fxyz 84 -2.885776 1 Zn fxyz
64 0.266746 1 Zn fxyz 153 -0.224888 2 S dxz
190 -0.224888 3 S dxz 50 -0.210298 1 Zn dxz
56 -0.138007 1 Zn dxz 141 -0.122981 2 S pz
178 0.122981 3 S pz 155 0.098129 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.736833D+00
MO Center= -8.6D-09, -5.4D-01, -6.7D-10, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.816827 1 Zn fxxz 82 -1.664100 1 Zn fxxz
79 -1.013500 1 Zn fzzz 89 0.695499 1 Zn fzzz
153 0.193957 2 S dxz 190 -0.193957 3 S dxz
77 0.174870 1 Zn fyyz 62 0.159508 1 Zn fxxz
155 -0.145910 2 S dyz 192 -0.145910 3 S dyz
Vector 127 Occ=0.000000D+00 E= 4.783860D+00
MO Center= -1.2D-09, -5.2D-01, -2.0D-10, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.855393 1 Zn fxyy 83 -1.881682 1 Zn fxyy
70 -1.006542 1 Zn fxxx 80 0.623256 1 Zn fxxx
24 -0.283823 1 Zn px 132 -0.268607 2 S s
169 0.268607 3 S s 75 0.211661 1 Zn fxzz
55 -0.193516 1 Zn dxy 85 -0.166041 1 Zn fxzz
Vector 128 Occ=0.000000D+00 E= 4.871873D+00
MO Center= 2.6D-09, -5.2D-01, 7.2D-10, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.800430 1 Zn fxzz 85 -2.465901 1 Zn fxzz
49 1.373565 1 Zn dxy 73 -1.163361 1 Zn fxyy
15 1.049583 1 Zn px 70 -0.912254 1 Zn fxxx
125 0.904125 2 S s 162 -0.904125 3 S s
18 0.778872 1 Zn px 139 0.657521 2 S px
Vector 129 Occ=0.000000D+00 E= 5.046649D+00
MO Center= -7.5D-09, -5.0D-01, 4.1D-10, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.231619 1 Zn fxxy 81 -2.561972 1 Zn fxxy
48 -2.179624 1 Zn dxx 4 -1.586592 1 Zn s
3 -1.270857 1 Zn s 51 -1.249339 1 Zn dyy
7 1.227385 1 Zn s 125 1.136822 2 S s
162 1.136822 3 S s 88 1.047791 1 Zn fyzz
Vector 130 Occ=0.000000D+00 E= 5.993065D+00
MO Center= 1.4D-10, -5.4D-01, -1.6D-11, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.374669 1 Zn dyz 40 -4.017301 1 Zn dyz
116 -3.424007 1 Zn gyyyz 118 -3.430195 1 Zn gyzzz
109 -3.360336 1 Zn gxxyz 46 1.701717 1 Zn dyz
52 -1.450865 1 Zn dyz 58 0.481515 1 Zn dyz
26 0.116577 1 Zn pz 94 -0.078038 1 Zn gxxyz
Vector 131 Occ=0.000000D+00 E= 6.011241D+00
MO Center= 2.7D-10, -5.3D-01, 5.9D-12, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.000578 1 Zn dyy 35 -2.316232 1 Zn dzz
39 -2.264051 1 Zn dyy 115 -1.913430 1 Zn gyyyy
110 1.877062 1 Zn gxxzz 41 1.726866 1 Zn dzz
119 1.454662 1 Zn gzzzz 108 -1.444513 1 Zn gxxyy
7 1.409018 1 Zn s 45 0.960615 1 Zn dyy
Vector 132 Occ=0.000000D+00 E= 6.018000D+00
MO Center= -2.5D-10, -5.6D-01, 3.9D-11, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.482596 1 Zn dxz 38 -4.124232 1 Zn dxz
114 -3.495864 1 Zn gxzzz 107 -3.421161 1 Zn gxxxz
112 -3.429660 1 Zn gxyyz 44 1.739173 1 Zn dxz
50 -1.586371 1 Zn dxz 56 0.572128 1 Zn dxz
84 -0.192351 1 Zn fxyz 74 0.158008 1 Zn fxyz
Vector 133 Occ=0.000000D+00 E= 6.087231D+00
MO Center= -5.7D-09, -5.9D-01, 2.8D-10, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.230709 1 Zn dxx 36 -2.493063 1 Zn dxx
7 2.343662 1 Zn s 35 -2.268867 1 Zn dzz
105 -2.011740 1 Zn gxxxx 117 1.970168 1 Zn gyyzz
41 1.713774 1 Zn dzz 108 -1.440153 1 Zn gxxyy
119 1.363276 1 Zn gzzzz 132 -1.208802 2 S s
Vector 134 Occ=0.000000D+00 E= 6.110078D+00
MO Center= 6.8D-10, -5.8D-01, -3.6D-11, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.890036 1 Zn dxy 37 -4.531138 1 Zn dxy
113 -3.720850 1 Zn gxyzz 111 -3.619352 1 Zn gxyyy
106 -3.509232 1 Zn gxxxy 49 -2.255906 1 Zn dxy
43 1.879897 1 Zn dxy 24 1.542642 1 Zn px
132 1.281022 2 S s 169 -1.281022 3 S s
Vector 135 Occ=0.000000D+00 E= 7.060435D+00
MO Center= 2.4D-11, -5.4D-01, -7.0D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.093140 1 Zn gxyyz 107 -2.087725 1 Zn gxxxz
97 -1.091361 1 Zn gxyyz 92 0.321706 1 Zn gxxxz
114 -0.273169 1 Zn gxzzz 99 0.042291 1 Zn gxzzz
Vector 136 Occ=0.000000D+00 E= 7.061077D+00
MO Center= 2.1D-10, -5.4D-01, -1.6D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.812882 1 Zn gyyzz 115 -0.871365 1 Zn gyyyy
108 0.821818 1 Zn gxxyy 119 -0.752300 1 Zn gzzzz
102 -0.691407 1 Zn gyyzz 4 -0.527208 1 Zn s
48 -0.192667 1 Zn dxx 53 -0.193203 1 Zn dzz
51 -0.190856 1 Zn dyy 100 0.158743 1 Zn gyyyy
Vector 137 Occ=0.000000D+00 E= 7.061131D+00
MO Center= -8.9D-12, -5.4D-01, -2.0D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.423153 1 Zn gyyyz 118 -2.981161 1 Zn gyzzz
109 -1.335658 1 Zn gxxyz 101 -0.526952 1 Zn gyyyz
103 0.458295 1 Zn gyzzz 94 0.205225 1 Zn gxxyz
Vector 138 Occ=0.000000D+00 E= 7.062336D+00
MO Center= -2.1D-10, -5.4D-01, 1.2D-12, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.844349 1 Zn gxyzz 111 -2.977293 1 Zn gxyyy
106 0.978768 1 Zn gxxxy 98 -0.903576 1 Zn gxyzz
96 0.453398 1 Zn gxyyy 91 -0.155130 1 Zn gxxxy
83 -0.048809 1 Zn fxyy 31 0.044317 1 Zn dxy
37 -0.038408 1 Zn dxy 49 -0.032686 1 Zn dxy
Vector 139 Occ=0.000000D+00 E= 7.068710D+00
MO Center= -6.2D-10, -5.4D-01, -3.0D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.411975 1 Zn gxzzz 107 -2.842983 1 Zn gxxxz
112 -2.116270 1 Zn gxyyz 99 -0.536527 1 Zn gxzzz
92 0.424382 1 Zn gxxxz 97 0.312490 1 Zn gxyyz
32 0.117732 1 Zn dxz 38 -0.100932 1 Zn dxz
84 -0.097672 1 Zn fxyz 50 -0.085378 1 Zn dxz
Vector 140 Occ=0.000000D+00 E= 7.068784D+00
MO Center= 7.4D-10, -5.4D-01, 3.7D-12, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.302254 1 Zn gxxyz 118 -1.761479 1 Zn gyzzz
94 -1.113604 1 Zn gxxyz 116 -0.584431 1 Zn gyyyz
103 0.278525 1 Zn gyzzz 101 0.097813 1 Zn gyyyz
34 -0.075688 1 Zn dyz 40 0.064757 1 Zn dyz
153 -0.061438 2 S dxz 190 0.061438 3 S dxz
Vector 141 Occ=0.000000D+00 E= 7.072182D+00
MO Center= -1.4D-10, -5.4D-01, 6.1D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.564578 1 Zn gxxzz 108 2.999102 1 Zn gxxyy
117 -1.266161 1 Zn gyyzz 105 -1.121123 1 Zn gxxxx
95 -0.529610 1 Zn gxxzz 93 -0.437371 1 Zn gxxyy
4 -0.408811 1 Zn s 119 -0.345238 1 Zn gzzzz
48 -0.250702 1 Zn dxx 102 0.229430 1 Zn gyyzz
Vector 142 Occ=0.000000D+00 E= 7.089303D+00
MO Center= 4.3D-09, -5.4D-01, 2.9D-11, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.188445 1 Zn gxxyy 110 -3.175241 1 Zn gxxzz
119 0.766780 1 Zn gzzzz 95 0.617967 1 Zn gxxzz
4 -0.522393 1 Zn s 93 -0.497527 1 Zn gxxyy
115 -0.409934 1 Zn gyyyy 117 -0.336538 1 Zn gyyzz
6 0.302849 1 Zn s 125 -0.296555 2 S s
Vector 143 Occ=0.000000D+00 E= 7.114923D+00
MO Center= -2.7D-09, -5.4D-01, 7.3D-12, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.322363 1 Zn gxyzz 106 -3.495618 1 Zn gxxxy
111 1.678013 1 Zn gxyyy 98 -0.694556 1 Zn gxyzz
49 -0.651465 1 Zn dxy 91 0.493074 1 Zn gxxxy
125 -0.434391 2 S s 162 0.434391 3 S s
15 -0.408726 1 Zn px 85 0.389110 1 Zn fxzz
Vector 144 Occ=0.000000D+00 E= 8.005814D+00
MO Center= -8.8D-10, -5.8D-01, 2.0D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.234400 1 Zn s 3 27.097809 1 Zn s
6 -24.206939 1 Zn s 48 19.934003 1 Zn dxx
51 19.745000 1 Zn dyy 53 19.640559 1 Zn dzz
110 -17.376910 1 Zn gxxzz 117 -17.344411 1 Zn gyyzz
108 -17.227244 1 Zn gxxyy 39 -11.760732 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.199934D+01
MO Center= -2.3D-07, 5.0D-01, 3.5D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.625271 2 S s 161 -3.625271 3 S s
125 2.366207 2 S s 162 -2.366206 3 S s
122 -2.249469 2 S s 159 2.249469 3 S s
145 -1.688905 2 S dxx 148 -1.681564 2 S dyy
182 1.688905 3 S dxx 150 -1.680306 2 S dzz
Vector 146 Occ=0.000000D+00 E= 1.203794D+01
MO Center= 2.3D-07, 5.0D-01, 1.9D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.657273 2 S s 161 3.657273 3 S s
125 2.788148 2 S s 162 2.788148 3 S s
122 -2.251942 2 S s 159 -2.251943 3 S s
145 -1.721192 2 S dxx 148 -1.721799 2 S dyy
150 -1.717802 2 S dzz 182 -1.721192 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.541044D+01
MO Center= 1.2D-09, -6.5D-01, 2.3D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.665878 1 Zn pz 23 3.969028 1 Zn pz
77 -3.231576 1 Zn fyyz 79 -3.244023 1 Zn fzzz
72 -3.148149 1 Zn fxxz 109 2.830367 1 Zn gxxyz
116 2.828941 1 Zn gyyyz 118 2.828591 1 Zn gyzzz
40 2.566734 1 Zn dyz 17 2.424093 1 Zn pz
Vector 148 Occ=0.000000D+00 E= 1.542432D+01
MO Center= 1.4D-09, -6.2D-01, -3.2D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.102581 1 Zn py 22 2.643214 1 Zn py
78 -2.173958 1 Zn fyzz 76 -2.158739 1 Zn fyyy
71 -2.079925 1 Zn fxxy 16 1.609333 1 Zn py
115 1.613026 1 Zn gyyyy 110 -1.549349 1 Zn gxxzz
39 1.474705 1 Zn dyy 81 -1.424361 1 Zn fxxy
Vector 149 Occ=0.000000D+00 E= 1.543221D+01
MO Center= 1.4D-08, -5.3D-01, -1.8D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.005883 1 Zn gxxxz 112 3.005466 1 Zn gxyyz
114 3.003675 1 Zn gxzzz 38 2.762920 1 Zn dxz
92 -1.842419 1 Zn gxxxz 97 -1.842179 1 Zn gxyyz
99 -1.850679 1 Zn gxzzz 32 -1.572457 1 Zn dxz
50 0.779331 1 Zn dxz 64 -0.432103 1 Zn fxyz
Vector 150 Occ=0.000000D+00 E= 1.544950D+01
MO Center= -1.6D-08, -4.4D-01, 3.8D-08, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.669147 1 Zn pz 23 11.657329 1 Zn pz
72 -9.504594 1 Zn fxxz 77 -9.459912 1 Zn fyyz
79 -9.442004 1 Zn fzzz 17 7.055718 1 Zn pz
82 -6.174271 1 Zn fxxz 87 -6.188970 1 Zn fyyz
89 -6.193655 1 Zn fzzz 20 4.894044 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.547560D+01
MO Center= 8.1D-08, -5.3D-01, -3.3D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.916999 1 Zn gyyzz 105 -1.647467 1 Zn gxxxx
36 -1.586325 1 Zn dxx 119 1.215812 1 Zn gzzzz
41 1.119080 1 Zn dzz 7 1.112655 1 Zn s
90 1.072114 1 Zn gxxxx 102 -1.004652 1 Zn gyyzz
108 -0.940895 1 Zn gxxyy 30 0.852748 1 Zn dxx
Vector 152 Occ=0.000000D+00 E= 1.548834D+01
MO Center= -3.1D-08, -5.3D-01, 1.9D-10, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.027771 1 Zn gxxxy 111 3.028274 1 Zn gxyyy
113 3.028889 1 Zn gxyzz 37 2.896338 1 Zn dxy
91 -1.818505 1 Zn gxxxy 96 -1.815684 1 Zn gxyyy
98 -1.821747 1 Zn gxyzz 31 -1.723196 1 Zn dxy
49 0.960802 1 Zn dxy 24 -0.762092 1 Zn px
Vector 153 Occ=0.000000D+00 E= 1.549795D+01
MO Center= 3.0D-08, -4.7D-01, -3.7D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.864960 1 Zn py 22 11.871177 1 Zn py
76 -9.689015 1 Zn fyyy 78 -9.670759 1 Zn fyzz
71 -9.392870 1 Zn fxxy 16 7.129756 1 Zn py
81 -6.287533 1 Zn fxxy 86 -6.216317 1 Zn fyyy
88 -6.225655 1 Zn fyzz 19 4.883850 1 Zn py
Vector 154 Occ=0.000000D+00 E= 1.554614D+01
MO Center= -1.1D-07, -5.1D-01, 2.0D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 13.890434 1 Zn px 21 11.903899 1 Zn px
75 -10.039727 1 Zn fxzz 70 -9.574339 1 Zn fxxx
73 -9.534219 1 Zn fxyy 15 7.142642 1 Zn px
80 -6.232939 1 Zn fxxx 83 -6.248326 1 Zn fxyy
85 -6.085473 1 Zn fxzz 18 4.871830 1 Zn px
Vector 155 Occ=0.000000D+00 E= 1.558809D+01
MO Center= -1.7D-11, -5.4D-01, 4.7D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.693159 1 Zn fyyz 77 -1.527561 1 Zn fyyz
62 -0.762406 1 Zn fxxz 87 0.656610 1 Zn fyyz
69 -0.641222 1 Zn fzzz 72 0.466873 1 Zn fxxz
79 0.397915 1 Zn fzzz 82 -0.165221 1 Zn fxxz
89 -0.138545 1 Zn fzzz 14 -0.037258 1 Zn pz
Vector 156 Occ=0.000000D+00 E= 1.559281D+01
MO Center= -8.2D-11, -5.4D-01, 6.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.517736 1 Zn fyzz 78 -1.697069 1 Zn fyzz
66 -0.939171 1 Zn fyyy 88 0.469146 1 Zn fyzz
71 -0.377384 1 Zn fxxy 86 -0.365344 1 Zn fyyy
13 0.326155 1 Zn py 76 0.304325 1 Zn fyyy
22 0.289178 1 Zn py 61 0.239381 1 Zn fxxy
Vector 157 Occ=0.000000D+00 E= 1.562353D+01
MO Center= 3.1D-08, -5.2D-01, -5.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.724992 1 Zn gxxyy 110 7.717714 1 Zn gxxzz
117 7.669705 1 Zn gyyzz 6 7.297043 1 Zn s
4 -4.872313 1 Zn s 30 -3.980714 1 Zn dxx
33 -3.952419 1 Zn dyy 35 -3.946472 1 Zn dzz
105 3.887056 1 Zn gxxxx 115 3.840024 1 Zn gyyyy
Vector 158 Occ=0.000000D+00 E= 1.563365D+01
MO Center= -1.9D-09, -5.6D-01, -9.7D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.240923 1 Zn fxyz 74 -2.507067 1 Zn fxyz
84 1.125585 1 Zn fxyz 38 0.361914 1 Zn dxz
112 0.351483 1 Zn gxyyz 107 0.342559 1 Zn gxxxz
114 0.336926 1 Zn gxzzz 32 -0.238779 1 Zn dxz
99 -0.200750 1 Zn gxzzz 97 -0.196462 1 Zn gxyyz
Vector 159 Occ=0.000000D+00 E= 1.563428D+01
MO Center= 1.9D-09, -5.4D-01, 6.0D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.587697 1 Zn fxxz 72 -1.377755 1 Zn fxxz
69 -0.884261 1 Zn fzzz 82 0.757703 1 Zn fxxz
79 0.674515 1 Zn fzzz 109 0.215881 1 Zn gxxyz
40 0.213560 1 Zn dyz 116 0.202400 1 Zn gyyyz
118 0.199523 1 Zn gyzzz 14 -0.196174 1 Zn pz
Vector 160 Occ=0.000000D+00 E= 1.566104D+01
MO Center= -1.6D-09, -5.5D-01, 6.8D-11, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.514151 1 Zn fxyy 73 -1.484833 1 Zn fxyy
60 -0.937994 1 Zn fxxx 83 0.731531 1 Zn fxyy
70 0.584419 1 Zn fxxx 65 0.306298 1 Zn fxzz
37 0.259523 1 Zn dxy 111 0.248875 1 Zn gxyyy
80 -0.241553 1 Zn fxxx 113 0.239777 1 Zn gxyzz
Vector 161 Occ=0.000000D+00 E= 1.572591D+01
MO Center= -4.2D-09, -5.7D-01, -6.7D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.072830 1 Zn px 21 3.271361 1 Zn px
73 -3.281940 1 Zn fxyy 70 -3.077063 1 Zn fxxx
85 -2.721291 1 Zn fxzz 65 -2.678790 1 Zn fxzz
15 2.419576 1 Zn px 18 1.668105 1 Zn px
80 -1.672727 1 Zn fxxx 83 -1.565861 1 Zn fxyy
Vector 162 Occ=0.000000D+00 E= 1.581360D+01
MO Center= 1.2D-09, -5.6D-01, 5.3D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.400301 1 Zn fxxy 61 -2.554074 1 Zn fxxy
13 -2.506712 1 Zn py 22 -2.013013 1 Zn py
88 1.512973 1 Zn fyzz 16 -1.452483 1 Zn py
86 1.366825 1 Zn fyyy 76 1.315170 1 Zn fyyy
78 1.084004 1 Zn fyzz 19 -1.060224 1 Zn py
Vector 163 Occ=0.000000D+00 E= 1.703941D+01
MO Center= -7.9D-08, 5.1D-01, -1.1D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.973955 2 S pz 168 -0.973955 3 S pz
128 -0.856589 2 S pz 165 0.856589 3 S pz
138 -0.675546 2 S pz 175 0.675546 3 S pz
141 0.423539 2 S pz 178 -0.423539 3 S pz
144 -0.279216 2 S pz 181 0.279216 3 S pz
Vector 164 Occ=0.000000D+00 E= 1.704497D+01
MO Center= 7.9D-08, 5.1D-01, -1.0D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.974351 2 S pz 168 0.974351 3 S pz
128 -0.856623 2 S pz 165 -0.856623 3 S pz
138 -0.676855 2 S pz 175 -0.676855 3 S pz
141 0.425391 2 S pz 178 0.425391 3 S pz
144 -0.300507 2 S pz 181 -0.300507 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.704665D+01
MO Center= -3.8D-08, 5.1D-01, 1.1D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.838036 2 S py 167 -0.838036 3 S py
127 -0.736645 2 S py 164 0.736645 3 S py
137 -0.583102 2 S py 174 0.583102 3 S py
129 0.497413 2 S px 166 0.497413 3 S px
126 -0.437217 2 S px 163 -0.437217 3 S px
Vector 166 Occ=0.000000D+00 E= 1.705577D+01
MO Center= 3.9D-08, 5.1D-01, -2.1D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.878295 2 S py 167 0.878295 3 S py
127 -0.771550 2 S py 164 -0.771550 3 S py
137 -0.613459 2 S py 174 -0.613459 3 S py
7 0.591500 1 Zn s 129 0.424152 2 S px
166 -0.424152 3 S px 140 0.395170 2 S py
Vector 167 Occ=0.000000D+00 E= 1.727686D+01
MO Center= 1.2D-07, 5.0D-01, 6.0D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.096423 1 Zn px 15 0.937932 1 Zn px
129 0.854275 2 S px 166 0.854275 3 S px
126 -0.737643 2 S px 163 -0.737644 3 S px
18 0.701420 1 Zn px 85 -0.688808 1 Zn fxzz
136 -0.675759 2 S px 139 0.674575 2 S px
Vector 168 Occ=0.000000D+00 E= 1.728202D+01
MO Center= -1.2D-07, 5.0D-01, 2.3D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.894471 2 S px 166 -0.894471 3 S px
126 -0.772511 2 S px 163 0.772511 3 S px
136 -0.695803 2 S px 173 0.695803 3 S px
6 0.665865 1 Zn s 48 -0.639086 1 Zn dxx
139 0.608574 2 S px 176 -0.608574 3 S px
Vector 169 Occ=0.000000D+00 E= 1.932665D+01
MO Center= 1.8D-11, -5.4D-01, 2.2D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.640260 1 Zn gyyzz 117 -3.053021 1 Zn gyyzz
100 -1.049835 1 Zn gyyyy 104 -0.928589 1 Zn gzzzz
93 0.671608 1 Zn gxxyy 115 0.579633 1 Zn gyyyy
119 0.513810 1 Zn gzzzz 108 -0.348999 1 Zn gxxyy
90 -0.100407 1 Zn gxxxx 3 -0.092405 1 Zn s
Vector 170 Occ=0.000000D+00 E= 1.932666D+01
MO Center= 3.6D-12, -5.4D-01, 1.5D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.989772 1 Zn gyyyz 103 -3.615302 1 Zn gyzzz
116 -2.171414 1 Zn gyyyz 118 1.967646 1 Zn gyzzz
94 -1.123073 1 Zn gxxyz 109 0.610910 1 Zn gxxyz
Vector 171 Occ=0.000000D+00 E= 1.932777D+01
MO Center= 9.5D-13, -5.4D-01, -5.1D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.497913 1 Zn gxyyz 112 -4.626480 1 Zn gxyyz
92 -2.231102 1 Zn gxxxz 107 1.212617 1 Zn gxxxz
99 -0.600590 1 Zn gxzzz 114 0.325717 1 Zn gxzzz
Vector 172 Occ=0.000000D+00 E= 1.932882D+01
MO Center= -2.0D-11, -5.4D-01, 2.8D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.024747 1 Zn gxyzz 113 -3.819220 1 Zn gxyzz
96 -3.432557 1 Zn gxyyy 111 1.874026 1 Zn gxyyy
91 1.086911 1 Zn gxxxy 106 -0.586459 1 Zn gxxxy
Vector 173 Occ=0.000000D+00 E= 1.933260D+01
MO Center= -4.2D-11, -5.4D-01, -2.7D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.050771 1 Zn gxzzz 92 -3.444385 1 Zn gxxxz
114 -2.194730 1 Zn gxzzz 107 1.888655 1 Zn gxxxz
97 -1.854406 1 Zn gxyyz 112 1.023140 1 Zn gxyyz
84 0.036894 1 Zn fxyz 38 0.030292 1 Zn dxz
50 0.030419 1 Zn dxz 32 -0.026039 1 Zn dxz
Vector 174 Occ=0.000000D+00 E= 1.933322D+01
MO Center= 5.9D-11, -5.4D-01, 5.8D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.628444 1 Zn gxxyz 109 -4.710044 1 Zn gxxyz
103 -1.929598 1 Zn gyzzz 118 1.043658 1 Zn gyzzz
101 -0.938732 1 Zn gyyyz 116 0.503428 1 Zn gyyyz
153 0.025701 2 S dxz 190 -0.025701 3 S dxz
Vector 175 Occ=0.000000D+00 E= 1.933546D+01
MO Center= 4.9D-13, -5.4D-01, 5.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.519818 1 Zn gxxzz 93 3.139739 1 Zn gxxyy
110 -2.450675 1 Zn gxxzz 108 -1.703831 1 Zn gxxyy
102 -1.326813 1 Zn gyyzz 90 -1.281248 1 Zn gxxxx
117 0.719094 1 Zn gyyzz 105 0.711371 1 Zn gxxxx
104 -0.532565 1 Zn gzzzz 100 -0.299760 1 Zn gyyyy
Vector 176 Occ=0.000000D+00 E= 1.934611D+01
MO Center= 1.0D-10, -5.4D-01, 1.1D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.885509 1 Zn gxxyy 95 -3.677952 1 Zn gxxzz
108 -2.637518 1 Zn gxxyy 110 2.054995 1 Zn gxxzz
104 0.734737 1 Zn gzzzz 100 -0.689510 1 Zn gyyyy
102 -0.683145 1 Zn gyyzz 117 0.420191 1 Zn gyyzz
115 0.395063 1 Zn gyyyy 119 -0.373308 1 Zn gzzzz
Vector 177 Occ=0.000000D+00 E= 1.936251D+01
MO Center= 2.2D-10, -5.4D-01, 1.5D-12, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.123960 1 Zn gxyzz 91 -3.964985 1 Zn gxxxy
113 -2.776562 1 Zn gxyzz 96 2.239720 1 Zn gxyyy
106 2.213967 1 Zn gxxxy 111 -1.192775 1 Zn gxyyy
15 0.269814 1 Zn px 49 0.254572 1 Zn dxy
12 0.246806 1 Zn px 85 -0.237779 1 Zn fxzz
Vector 178 Occ=0.000000D+00 E= 3.486672D+01
MO Center= -7.9D-12, -5.4D-01, 7.4D-12, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.072918 1 Zn pz 72 -4.079681 1 Zn fxxz
77 -4.081002 1 Zn fyyz 79 -4.081790 1 Zn fzzz
62 -3.744086 1 Zn fxxz 67 -3.743546 1 Zn fyyz
69 -3.743247 1 Zn fzzz 23 2.946915 1 Zn pz
11 1.761005 1 Zn pz 17 1.752768 1 Zn pz
Vector 179 Occ=0.000000D+00 E= 3.493863D+01
MO Center= 4.5D-11, -5.4D-01, 8.5D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.169295 1 Zn py 71 -4.194821 1 Zn fxxy
76 -4.141528 1 Zn fyyy 78 -4.136847 1 Zn fyzz
68 -3.756192 1 Zn fyzz 61 -3.737346 1 Zn fxxy
66 -3.754730 1 Zn fyyy 22 3.021328 1 Zn py
16 1.804809 1 Zn py 10 1.768687 1 Zn py
Vector 180 Occ=0.000000D+00 E= 3.502243D+01
MO Center= -2.9D-10, -5.4D-01, 5.3D-11, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.314873 1 Zn px 70 -4.242530 1 Zn fxxx
73 -4.247348 1 Zn fxyy 75 -4.189438 1 Zn fxzz
60 -3.757728 1 Zn fxxx 65 -3.774997 1 Zn fxzz
63 -3.755971 1 Zn fxyy 21 3.091291 1 Zn px
15 1.936910 1 Zn px 9 1.779036 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.133106D+01
MO Center= 5.0D-13, -5.4D-01, -4.0D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.588555 1 Zn dyz 34 -17.203756 1 Zn dyz
94 14.592319 1 Zn gxxyz 101 14.594378 1 Zn gyyyz
103 14.594724 1 Zn gyzzz 109 10.811291 1 Zn gxxyz
116 10.808447 1 Zn gyyyz 118 10.808017 1 Zn gyzzz
40 -9.546348 1 Zn dyz 52 0.315641 1 Zn dyz
Vector 182 Occ=0.000000D+00 E= 4.133626D+01
MO Center= 9.2D-13, -5.4D-01, -2.1D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 12.195751 1 Zn dyy 47 -10.099862 1 Zn dzz
33 -9.300635 1 Zn dyy 95 -7.871343 1 Zn gxxzz
100 7.880031 1 Zn gyyyy 35 7.697682 1 Zn dzz
93 6.534269 1 Zn gxxyy 104 -6.527256 1 Zn gzzzz
110 -5.830714 1 Zn gxxzz 115 5.841398 1 Zn gyyyy
Vector 183 Occ=0.000000D+00 E= 4.133957D+01
MO Center= 7.2D-12, -5.4D-01, -4.3D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.584367 1 Zn dxz 32 -17.227949 1 Zn dxz
92 14.593846 1 Zn gxxxz 97 14.593905 1 Zn gxyyz
99 14.596325 1 Zn gxzzz 107 10.822338 1 Zn gxxxz
112 10.822308 1 Zn gxyyz 114 10.818950 1 Zn gxzzz
38 -9.525371 1 Zn dxz 50 0.339715 1 Zn dxz
Vector 184 Occ=0.000000D+00 E= 4.135687D+01
MO Center= 1.2D-10, -5.4D-01, 1.8D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 12.872046 1 Zn dxx 30 -9.843034 1 Zn dxx
90 8.315967 1 Zn gxxxx 102 -8.324398 1 Zn gyyzz
47 -8.231006 1 Zn dzz 35 6.315310 1 Zn dzz
105 6.182581 1 Zn gxxxx 117 -6.187284 1 Zn gyyzz
36 -5.412696 1 Zn dxx 93 5.321752 1 Zn gxxyy
Vector 185 Occ=0.000000D+00 E= 4.136290D+01
MO Center= 2.2D-12, -5.4D-01, 8.9D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.569568 1 Zn dxy 31 -17.311678 1 Zn dxy
91 14.594571 1 Zn gxxxy 96 14.598212 1 Zn gxyyy
98 14.601657 1 Zn gxyzz 106 10.866499 1 Zn gxxxy
111 10.861066 1 Zn gxyyy 113 10.856089 1 Zn gxyzz
37 -9.452506 1 Zn dxy 49 0.448305 1 Zn dxy
Vector 186 Occ=0.000000D+00 E= 4.672869D+01
MO Center= -2.3D-11, -5.4D-01, 3.6D-12, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.965740 1 Zn gxxyy 110 27.978890 1 Zn gxxzz
117 27.972720 1 Zn gyyzz 30 -21.141556 1 Zn dxx
33 -21.138735 1 Zn dyy 35 -21.149751 1 Zn dzz
93 20.627064 1 Zn gxxyy 95 20.628515 1 Zn gxxzz
102 20.629663 1 Zn gyyzz 6 17.216133 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.429663D+01
MO Center= -2.8D-11, -5.4D-01, -5.0D-12, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.962093 1 Zn s 30 -26.459593 1 Zn dxx
33 -26.436945 1 Zn dyy 35 -26.429107 1 Zn dzz
108 25.716487 1 Zn gxxyy 110 25.713272 1 Zn gxxzz
117 25.702777 1 Zn gyyzz 3 20.787339 1 Zn s
6 20.257809 1 Zn s 5 -15.763414 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942500D+02
MO Center= -2.3D-08, 5.1D-01, -4.8D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.378296 2 S s 158 -1.378296 3 S s
122 -1.227336 2 S s 159 1.227336 3 S s
120 -1.098530 2 S s 157 1.098530 3 S s
124 0.827984 2 S s 161 -0.827984 3 S s
123 0.612902 2 S s 160 -0.612902 3 S s
Vector 189 Occ=0.000000D+00 E= 1.942900D+02
MO Center= 2.3D-08, 5.1D-01, 6.9D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.378652 2 S s 158 1.378652 3 S s
122 -1.229328 2 S s 159 -1.229328 3 S s
120 -1.098605 2 S s 157 -1.098605 3 S s
124 0.834085 2 S s 161 0.834085 3 S s
125 0.648682 2 S s 162 0.648682 3 S s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 12
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.980
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 14 15 11 10 16 17 19 18 20
overlap 0.981 1.000 1.000 0.981 0.980 1.000 1.000 1.000 1.000 0.999
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 26 25 27 28 29 30
overlap 0.999 0.988 1.000 1.000 0.999 0.988 0.999 0.996 0.999 0.998
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 0.996 0.999 0.999 0.998 1.000 0.997 1.000 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.879 0.879 1.000 0.999 0.982 0.983 0.999 1.000 0.999 1.000
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.983 0.983 1.000 0.999 0.996 0.996 0.992 0.997 0.988 0.914
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 63 62 64 65 66 67 68 69 70
overlap 0.993 0.914 0.998 0.964 0.964 0.990 0.990 0.999 0.999 0.999
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.999 0.999 0.999 1.000 1.000 0.999 1.000 0.999 1.000 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 90 89
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.935
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 97 98 99 100
overlap 0.935 1.000 0.910 0.910 1.000 1.000 1.000 1.000 1.000 0.999
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 1.000 0.999 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 181 182 183 184 185 186 187 188 189
beta 181 182 183 184 185 186 187 188 189
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 1.3479 (Exact = 0.7500)
center of mass
--------------
x = 0.00000000 y = -0.03188674 z = 0.00000000
moments of inertia (a.u.)
------------------
125.862380534796 0.000000000000 0.000000000000
0.000000000000 755.301863075667 0.000000000000
0.000000000000 0.000000000000 881.164243610463
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -31.000000 -30.000000 62.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 -0.479952 -0.672228 0.192276 -0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -19.869270 -205.179552 -192.670556 377.980838
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -23.857461 -43.545786 -41.273199 60.961524
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -26.244284 -13.932642 -12.311642 0.000000
Task times cpu: 61554.2s wall: 64774.9s
NWChem Input Module
-------------------
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
no constraints, skipping 0.000000000000000E+000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Zn 30.0000 0.00000000 -0.54193548 0.00000000
2 S 16.0000 -1.81870000 0.50806452 0.00000000
3 S 16.0000 1.81870000 0.50806452 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 279.1484094652
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.62D-06 2.03D-06 2.51D-06 4.21D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5249552940 1.06D-01 2.30D-02 61568.8
2 -2575.5273443319 8.45D-03 1.96D-03 61621.8
3 -2575.5274158179 4.01D-03 1.35D-03 61756.5
ga_iter_lsolve: convergence stagnant ... aborting solve
Disabled NR: increased maxiter to ***
4 -2575.5274290833 4.35D-03 7.21D-04 61874.4
5 -2575.5274366991 6.20D-03 8.18D-04 61886.8
6 -2575.5274431409 5.58D-03 1.65D-03 61912.4
7 -2575.5274564808 1.33D-02 1.66D-03 61948.4
8 -2575.5274817372 1.06D-02 1.46D-03 61960.6
9 -2575.5274943632 1.02D-02 3.41D-03 61984.6
10 -2575.5275399292 1.44D-02 3.44D-03 62032.8
11 -2575.5277686737 3.71D-02 1.36D-02 62068.8
12 -2575.5278418426 4.78D-02 1.53D-02 62176.0
13 -2575.5287847953 7.53D-02 3.51D-02 62212.1
14 -2575.5298190981 7.90D-02 3.37D-02 62284.2
15 -2575.5419208688 1.67D-01 5.96D-02 62308.6
16 -2575.5476148942 1.05D-01 2.92D-02 62380.4
17 -2575.5515470805 7.05D-02 2.95D-02 62405.0
18 -2575.5540429034 5.40D-02 9.24D-03 62442.3
19 -2575.5551288930 3.78D-02 5.80D-03 62454.6
20 -2575.5559495074 2.96D-02 3.44D-03 62478.6
21 -2575.5560770621 1.21D-02 1.17D-03 62503.9
22 -2575.5560947034 6.77D-03 1.18D-03 62528.0
23 -2575.5561018839 5.37D-03 5.76D-04 62552.3
24 -2575.5561051399 3.97D-03 5.55D-04 62576.5
25 -2575.5561067345 1.40D-03 2.25D-04 62600.3
26 -2575.5561071456 6.83D-04 9.87D-05 62612.5
27 -2575.5561072131 4.07D-04 4.14D-05 62636.3
Total DFT energy = -2575.556107213063
One electron energy = -4124.202923674997
Coulomb energy = 1391.816767344248
Exchange-Corr. energy = -122.318360347509
Nuclear repulsion energy = 279.148409465195
Numeric. integr. density = 60.999999860946
Total iterative time = 1079.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475258D+02
MO Center= -1.6D-08, -5.4D-01, -5.3D-13, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914458D+01
MO Center= -1.8D+00, 5.1D-01, -5.4D-12, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654166 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910889D+01
MO Center= 1.8D+00, 5.1D-01, -2.4D-12, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654161 3 S s 157 0.410935 3 S s
Vector 4 Occ=1.000000D+00 E=-4.247564D+01
MO Center= -2.5D-05, -5.4D-01, -5.3D-10, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986381 1 Zn s 3 -0.045199 1 Zn s
4 0.033597 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.745269D+01
MO Center= -2.0D-06, -5.4D-01, 4.2D-08, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998897 1 Zn pz
Vector 6 Occ=1.000000D+00 E=-3.745260D+01
MO Center= -3.9D-05, -5.4D-01, -4.2D-08, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.982329 1 Zn py 9 -0.181150 1 Zn px
Vector 7 Occ=1.000000D+00 E=-3.745150D+01
MO Center= 5.8D-05, -5.4D-01, -2.7D-10, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.982316 1 Zn px 10 0.181151 1 Zn py
Vector 8 Occ=1.000000D+00 E=-8.226250D+00
MO Center= -1.8D+00, 5.1D-01, -3.4D-09, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.589267 2 S s 122 0.522252 2 S s
121 -0.320691 2 S s 120 -0.119643 2 S s
124 0.027183 2 S s
Vector 9 Occ=1.000000D+00 E=-8.191272D+00
MO Center= 1.8D+00, 5.1D-01, -1.1D-09, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590457 3 S s 159 0.521355 3 S s
158 -0.320575 3 S s 157 -0.119610 3 S s
161 0.027213 3 S s
Vector 10 Occ=1.000000D+00 E=-6.194566D+00
MO Center= -1.8D+00, 5.1D-01, -8.2D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.502566 2 S py 129 0.497111 2 S px
127 0.269023 2 S py 126 0.266115 2 S px
136 0.042368 2 S px 137 0.042373 2 S py
Vector 11 Occ=1.000000D+00 E=-6.188904D+00
MO Center= -1.8D+00, 5.1D-01, 2.7D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707040 2 S pz 128 0.378509 2 S pz
138 0.059339 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.180868D+00
MO Center= -1.8D+00, 5.1D-01, -1.7D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.502595 2 S px 130 -0.497311 2 S py
126 0.269005 2 S px 127 -0.266163 2 S py
136 0.042909 2 S px 137 -0.041977 2 S py
Vector 13 Occ=1.000000D+00 E=-6.151887D+00
MO Center= 1.8D+00, 5.1D-01, 7.8D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707367 3 S pz 165 0.378371 3 S pz
175 0.058953 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.149626D+00
MO Center= 1.8D+00, 5.1D-01, -9.6D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.670358 3 S px 163 0.358256 3 S px
167 0.225489 3 S py 164 0.120851 3 S py
173 0.057221 3 S px
Vector 15 Occ=1.000000D+00 E=-6.147990D+00
MO Center= 1.8D+00, 5.1D-01, 1.9D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.670790 3 S py 164 0.357936 3 S py
166 -0.225975 3 S px 163 -0.120241 3 S px
174 0.056396 3 S py
Vector 16 Occ=1.000000D+00 E=-5.110555D+00
MO Center= -5.6D-04, -5.5D-01, -1.4D-08, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621199 1 Zn s 4 0.314741 1 Zn s
5 -0.146415 1 Zn s 30 0.146091 1 Zn dxx
33 0.146277 1 Zn dyy 35 0.145654 1 Zn dzz
6 0.087780 1 Zn s 48 0.069298 1 Zn dxx
51 0.068812 1 Zn dyy 53 0.068590 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.502147D+00
MO Center= -7.9D-04, -5.4D-01, 7.6D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.972514 1 Zn py 12 -0.155392 1 Zn px
19 -0.026989 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.500506D+00
MO Center= -2.2D-04, -5.4D-01, -3.5D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984971 1 Zn pz 20 -0.026567 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.500197D+00
MO Center= 8.2D-04, -5.4D-01, -4.7D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.973448 1 Zn px 13 0.155318 1 Zn py
18 -0.027355 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.792162D-01
MO Center= -1.6D+00, 3.9D-01, -2.4D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.704996 2 S s 123 -0.357027 2 S s
125 0.263737 2 S s 122 -0.217398 2 S s
31 -0.193832 1 Zn dxy 30 0.114698 1 Zn dxx
121 0.101011 2 S s 35 -0.083143 1 Zn dzz
4 -0.071496 1 Zn s 151 0.062130 2 S dxx
Vector 21 Occ=1.000000D+00 E=-9.104333D-01
MO Center= 1.5D+00, 3.3D-01, -3.5D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.650634 3 S s 31 0.368556 1 Zn dxy
160 -0.336245 3 S s 162 0.273102 3 S s
159 -0.210289 3 S s 30 0.153226 1 Zn dxx
35 -0.110315 1 Zn dzz 158 0.097131 3 S s
124 -0.077879 2 S s 4 -0.072522 1 Zn s
Vector 22 Occ=1.000000D+00 E=-7.833948D-01
MO Center= 2.7D-03, -5.0D-01, -1.7D-06, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.890621 1 Zn dyy 31 -0.518590 1 Zn dxy
30 -0.452159 1 Zn dxx 35 -0.428621 1 Zn dzz
51 0.120135 1 Zn dyy 161 0.085096 3 S s
49 -0.066956 1 Zn dxy 48 -0.065325 1 Zn dxx
53 -0.050239 1 Zn dzz 139 0.041794 2 S px
Vector 23 Occ=1.000000D+00 E=-7.827351D-01
MO Center= -1.5D-02, -5.3D-01, 2.4D-06, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.561355 1 Zn dxz 34 -0.480380 1 Zn dyz
50 0.208198 1 Zn dxz 52 -0.061344 1 Zn dyz
141 -0.052555 2 S pz 44 0.032581 1 Zn dxz
178 0.027060 3 S pz 138 -0.026415 2 S pz
Vector 24 Occ=1.000000D+00 E=-7.806689D-01
MO Center= 7.2D-03, -5.3D-01, 1.7D-07, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.578585 1 Zn dyz 32 0.479258 1 Zn dxz
52 0.199945 1 Zn dyz 50 0.063617 1 Zn dxz
46 0.033561 1 Zn dyz 178 0.030382 3 S pz
Vector 25 Occ=1.000000D+00 E=-7.798219D-01
MO Center= -1.4D-01, -4.5D-01, -5.1D-07, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.247851 1 Zn dxy 30 -0.559485 1 Zn dxx
35 0.314446 1 Zn dzz 33 0.250233 1 Zn dyy
49 0.163948 1 Zn dxy 124 0.162838 2 S s
123 -0.078787 2 S s 139 -0.077371 2 S px
48 -0.069828 1 Zn dxx 125 0.064282 2 S s
Vector 26 Occ=1.000000D+00 E=-7.744463D-01
MO Center= 1.7D-01, -4.4D-01, -1.9D-07, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.780319 1 Zn dxy 35 -0.774633 1 Zn dzz
30 0.554395 1 Zn dxx 33 0.205137 1 Zn dyy
161 -0.195828 3 S s 53 -0.105186 1 Zn dzz
49 0.102751 1 Zn dxy 160 0.098070 3 S s
162 -0.085912 3 S s 48 0.065555 1 Zn dxx
Vector 27 Occ=1.000000D+00 E=-5.998528D-01
MO Center= -6.5D-01, 3.0D-01, 2.5D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.417642 2 S px 4 -0.317352 1 Zn s
136 0.205713 2 S px 176 -0.193434 3 S px
35 0.174812 1 Zn dzz 3 -0.169387 1 Zn s
125 -0.150443 2 S s 31 0.148357 1 Zn dxy
124 -0.148011 2 S s 161 -0.145586 3 S s
Vector 28 Occ=1.000000D+00 E=-5.584395D-01
MO Center= -1.7D+00, 4.2D-01, -4.3D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.577793 2 S py 137 0.281975 2 S py
143 0.221869 2 S py 130 -0.192454 2 S py
139 0.189843 2 S px 33 -0.124126 1 Zn dyy
30 0.112598 1 Zn dxx 127 -0.101195 2 S py
4 0.086997 1 Zn s 136 0.087425 2 S px
Vector 29 Occ=1.000000D+00 E=-5.498291D-01
MO Center= -1.6D+00, 4.4D-01, 7.7D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.607908 2 S pz 138 0.294736 2 S pz
144 0.249547 2 S pz 131 -0.200676 2 S pz
32 0.166575 1 Zn dxz 34 -0.139957 1 Zn dyz
128 -0.105579 2 S pz 178 0.097295 3 S pz
135 -0.072548 2 S pz 17 0.054276 1 Zn pz
Vector 30 Occ=1.000000D+00 E=-5.232298D-01
MO Center= 6.6D-01, 3.3D-01, 3.0D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.334933 2 S px 176 0.323169 3 S px
31 0.306672 1 Zn dxy 177 0.304701 3 S py
173 0.166035 3 S px 136 0.161045 2 S px
174 0.154553 3 S py 162 0.145786 3 S s
142 0.116984 2 S px 180 0.114811 3 S py
Vector 31 Occ=1.000000D+00 E=-4.974280D-01
MO Center= 1.6D+00, 4.5D-01, 1.0D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.590497 3 S pz 175 0.288866 3 S pz
181 0.279526 3 S pz 32 -0.215424 1 Zn dxz
168 -0.196878 3 S pz 141 -0.137610 2 S pz
165 -0.103959 3 S pz 34 -0.083507 1 Zn dyz
172 -0.074783 3 S pz 138 -0.066322 2 S pz
Vector 32 Occ=0.000000D+00 E=-3.990939D-01
MO Center= 1.6D+00, 3.8D-01, -1.9D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.415694 3 S py 176 -0.370975 3 S px
180 0.245468 3 S py 179 -0.211727 3 S px
174 0.199888 3 S py 173 -0.182290 3 S px
31 -0.176843 1 Zn dxy 167 -0.139437 3 S py
166 0.125893 3 S px 139 -0.110132 2 S px
Vector 33 Occ=0.000000D+00 E=-2.999374D-01
MO Center= 1.1D-02, -8.3D-01, -4.4D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.430971 1 Zn s 177 -0.253259 3 S py
16 0.215131 1 Zn py 140 -0.211179 2 S py
180 -0.204913 3 S py 30 -0.200465 1 Zn dxx
19 0.181383 1 Zn py 143 -0.170929 2 S py
25 0.162208 1 Zn py 139 0.148585 2 S px
Vector 34 Occ=0.000000D+00 E=-2.102969D-01
MO Center= -2.4D-02, -5.0D-01, 4.2D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.607880 1 Zn pz 17 0.404436 1 Zn pz
20 0.339243 1 Zn pz 181 -0.204190 3 S pz
144 -0.199962 2 S pz 178 -0.200143 3 S pz
141 -0.189715 2 S pz 153 0.144478 2 S dxz
190 -0.114667 3 S dxz 175 -0.093476 3 S pz
Vector 35 Occ=0.000000D+00 E=-1.455139D-01
MO Center= -3.8D-01, 6.2D-01, 3.4D-07, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.849594 1 Zn s 25 0.727243 1 Zn py
8 0.496162 1 Zn s 124 -0.302845 2 S s
125 -0.213536 2 S s 169 -0.205252 3 S s
161 -0.203352 3 S s 16 0.173230 1 Zn py
28 0.170536 1 Zn py 162 -0.163783 3 S s
Vector 36 Occ=0.000000D+00 E=-1.293476D-01
MO Center= -1.9D-01, -6.6D-01, -1.3D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.890601 1 Zn s 24 0.836699 1 Zn px
169 -0.600503 3 S s 27 0.417779 1 Zn px
132 -0.375402 2 S s 25 0.360684 1 Zn py
162 -0.319805 3 S s 55 -0.263866 1 Zn dxy
161 -0.232646 3 S s 170 0.210491 3 S px
Vector 37 Occ=0.000000D+00 E=-1.204755D-01
MO Center= 9.4D-02, -9.4D-01, 9.0D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.859435 1 Zn s 132 -1.953279 2 S s
169 -1.471434 3 S s 25 1.134341 1 Zn py
4 -0.695487 1 Zn s 133 -0.688240 2 S px
8 -0.650289 1 Zn s 170 0.521258 3 S px
142 -0.479557 2 S px 179 0.375217 3 S px
Vector 38 Occ=0.000000D+00 E=-9.345050D-02
MO Center= -4.0D-01, 4.9D-02, -1.1D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.781473 1 Zn pz 135 0.413970 2 S pz
26 -0.324400 1 Zn pz 172 0.201206 3 S pz
17 -0.195637 1 Zn pz 58 -0.196420 1 Zn dyz
20 -0.161701 1 Zn pz 153 -0.141000 2 S dxz
141 -0.106321 2 S pz 190 0.087807 3 S dxz
Vector 39 Occ=0.000000D+00 E=-9.173570D-02
MO Center= -4.9D-01, 3.2D-01, 1.2D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.556473 1 Zn s 132 -1.370541 2 S s
169 -1.329218 3 S s 25 1.120017 1 Zn py
133 -0.673830 2 S px 28 -0.642168 1 Zn py
170 0.593748 3 S px 142 -0.252237 2 S px
16 0.242190 1 Zn py 134 -0.217793 2 S py
Vector 40 Occ=0.000000D+00 E=-6.963626D-02
MO Center= -1.7D+00, 5.1D-01, 1.5D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.614351 1 Zn s 132 -1.862491 2 S s
169 -1.668693 3 S s 25 1.202366 1 Zn py
57 -0.637058 1 Zn dyy 8 -0.612298 1 Zn s
54 -0.476270 1 Zn dxx 133 0.460681 2 S px
134 -0.459509 2 S py 24 -0.446394 1 Zn px
Vector 41 Occ=0.000000D+00 E=-6.509631D-02
MO Center= 9.9D-01, -5.9D-01, 2.1D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.526329 1 Zn px 169 -2.220655 3 S s
132 2.013270 2 S s 7 0.975489 1 Zn s
27 -0.674817 1 Zn px 134 -0.578084 2 S py
133 0.445568 2 S px 8 -0.443200 1 Zn s
143 -0.437308 2 S py 171 0.410200 3 S py
Vector 42 Occ=0.000000D+00 E=-6.427128D-02
MO Center= 7.0D-01, 8.6D-01, -1.8D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.327227 1 Zn s 132 -2.000458 2 S s
134 1.278393 2 S py 171 -1.063901 3 S py
24 -0.742738 1 Zn px 133 -0.714281 2 S px
170 -0.626598 3 S px 25 0.569411 1 Zn py
169 -0.437476 3 S s 180 0.251812 3 S py
Vector 43 Occ=0.000000D+00 E=-5.968966D-02
MO Center= 1.2D-01, 4.0D-01, -2.3D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.391764 2 S pz 172 -1.123328 3 S pz
144 -0.456385 2 S pz 181 0.407795 3 S pz
29 -0.237131 1 Zn pz 141 -0.156169 2 S pz
56 -0.143370 1 Zn dxz 178 0.133905 3 S pz
153 -0.113004 2 S dxz 190 -0.108314 3 S dxz
Vector 44 Occ=0.000000D+00 E=-5.465280D-02
MO Center= 1.9D-02, -2.9D-01, 7.8D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.312628 3 S pz 58 1.147050 1 Zn dyz
135 1.030525 2 S pz 29 -0.840454 1 Zn pz
181 -0.690093 3 S pz 144 -0.499253 2 S pz
26 -0.422002 1 Zn pz 155 0.219458 2 S dyz
153 0.197875 2 S dxz 17 0.147124 1 Zn pz
Vector 45 Occ=0.000000D+00 E=-5.090428D-02
MO Center= -3.1D-01, 9.6D-01, -6.7D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -4.380608 2 S s 7 4.193154 1 Zn s
169 -3.842822 3 S s 8 1.958805 1 Zn s
25 1.441389 1 Zn py 133 -1.137738 2 S px
170 1.117859 3 S px 28 1.057036 1 Zn py
54 0.719677 1 Zn dxx 59 0.553732 1 Zn dzz
Vector 46 Occ=0.000000D+00 E=-4.490352D-02
MO Center= -2.4D-01, -1.8D+00, -9.7D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.739391 2 S s 8 -1.392921 1 Zn s
171 -1.164201 3 S py 169 1.089003 3 S s
134 -0.942622 2 S py 28 0.727481 1 Zn py
142 0.593442 2 S px 57 -0.482005 1 Zn dyy
133 -0.483743 2 S px 179 -0.433495 3 S px
Vector 47 Occ=0.000000D+00 E=-3.317985D-02
MO Center= 5.2D-01, 6.8D-01, 3.0D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 5.411156 3 S s 132 -4.624585 2 S s
24 -2.415017 1 Zn px 170 -2.331495 3 S px
133 -1.827815 2 S px 162 -0.849906 3 S s
125 0.659851 2 S s 171 -0.512240 3 S py
180 -0.510732 3 S py 143 0.438114 2 S py
Vector 48 Occ=0.000000D+00 E=-1.837723D-02
MO Center= 5.9D-01, -8.4D-01, 1.4D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.027639 3 S s 27 -2.067618 1 Zn px
132 -1.758560 2 S s 24 -1.348891 1 Zn px
171 -1.245388 3 S py 170 1.137100 3 S px
133 1.114818 2 S px 134 0.853877 2 S py
179 -0.717820 3 S px 7 -0.592369 1 Zn s
Vector 49 Occ=0.000000D+00 E=-1.597445D-02
MO Center= -4.4D-02, -7.1D-01, -1.5D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.300982 1 Zn dyz 29 1.250253 1 Zn pz
172 -1.131756 3 S pz 135 -0.837382 2 S pz
153 0.328488 2 S dxz 56 -0.299305 1 Zn dxz
26 0.222297 1 Zn pz 190 -0.175006 3 S dxz
144 -0.170925 2 S pz 181 0.166588 3 S pz
Vector 50 Occ=0.000000D+00 E=-1.257667D-02
MO Center= 9.2D-02, -1.9D-01, -1.7D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.165162 1 Zn dxz 144 0.747922 2 S pz
181 -0.703404 3 S pz 155 0.406422 2 S dyz
135 -0.301071 2 S pz 192 -0.282746 3 S dyz
190 -0.195758 3 S dxz 29 0.177594 1 Zn pz
32 -0.173833 1 Zn dxz 153 -0.146838 2 S dxz
Vector 51 Occ=0.000000D+00 E=-8.675724D-03
MO Center= 7.6D-02, 7.8D-01, 6.7D-06, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.320165 1 Zn s 132 -3.545440 2 S s
8 -3.159487 1 Zn s 169 -2.773888 3 S s
133 -2.171639 2 S px 170 1.819020 3 S px
171 1.825479 3 S py 134 1.665352 2 S py
57 -1.395555 1 Zn dyy 25 1.113685 1 Zn py
Vector 52 Occ=0.000000D+00 E= 1.050272D-04
MO Center= -9.4D-02, -1.7D+00, -9.8D-07, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.213029 1 Zn s 132 -4.432471 2 S s
169 -4.076972 3 S s 170 1.437420 3 S px
54 -1.332478 1 Zn dxx 59 -1.217408 1 Zn dzz
133 -1.159952 2 S px 28 1.108664 1 Zn py
8 -0.978752 1 Zn s 162 0.958173 3 S s
Vector 53 Occ=0.000000D+00 E= 4.405447D-02
MO Center= -3.6D-02, -1.6D-01, 6.1D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.721061 1 Zn pz 17 -0.859976 1 Zn pz
58 0.710605 1 Zn dyz 20 -0.702958 1 Zn pz
29 -0.664839 1 Zn pz 172 -0.610076 3 S pz
135 -0.582397 2 S pz 14 -0.285886 1 Zn pz
89 0.258876 1 Zn fzzz 87 0.251298 1 Zn fyyz
Vector 54 Occ=0.000000D+00 E= 5.652085D-02
MO Center= -9.9D-01, 5.9D-02, -7.5D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.632523 2 S s 7 -8.141345 1 Zn s
25 -4.069848 1 Zn py 133 4.085284 2 S px
24 3.774409 1 Zn px 134 -2.430434 2 S py
57 -1.779538 1 Zn dyy 169 1.433138 3 S s
4 -1.124313 1 Zn s 54 -1.011703 1 Zn dxx
Vector 55 Occ=0.000000D+00 E= 6.870256D-02
MO Center= 7.1D-01, 1.1D-01, 1.0D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 10.806384 3 S s 24 -7.479677 1 Zn px
7 -4.858953 1 Zn s 132 -4.458492 2 S s
170 -4.249603 3 S px 171 -2.906179 3 S py
25 -2.469339 1 Zn py 134 1.536264 2 S py
133 -1.527510 2 S px 57 -1.200292 1 Zn dyy
Vector 56 Occ=0.000000D+00 E= 8.172541D-02
MO Center= -1.9D-01, 5.1D-02, -2.1D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.807945 1 Zn s 169 -11.769998 3 S s
24 5.955790 1 Zn px 25 3.963300 1 Zn py
162 -3.606660 3 S s 55 2.496687 1 Zn dxy
179 2.273943 3 S px 170 2.207730 3 S px
180 1.491284 3 S py 59 -1.416533 1 Zn dzz
Vector 57 Occ=0.000000D+00 E= 9.747817D-02
MO Center= -3.0D-01, 1.7D-02, 3.7D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.262304 1 Zn s 132 -11.763040 2 S s
24 -6.288376 1 Zn px 25 4.666972 1 Zn py
125 -4.223724 2 S s 142 -2.937590 2 S px
55 -2.848097 1 Zn dxy 133 -1.692937 2 S px
59 -1.612394 1 Zn dzz 143 1.540745 2 S py
Vector 58 Occ=0.000000D+00 E= 1.325097D-01
MO Center= 8.3D-01, 3.1D-01, -1.3D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.042385 1 Zn s 54 -3.352907 1 Zn dxx
59 -2.214594 1 Zn dzz 132 1.864894 2 S s
179 1.829989 3 S px 57 -1.661727 1 Zn dyy
24 1.547293 1 Zn px 162 -1.423745 3 S s
170 -1.295507 3 S px 5 -1.260516 1 Zn s
Vector 59 Occ=0.000000D+00 E= 1.406506D-01
MO Center= -9.0D-01, 4.2D-01, -2.0D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.927617 2 S dxz 155 0.926409 2 S dyz
190 0.629054 3 S dxz 135 0.586931 2 S pz
58 -0.576700 1 Zn dyz 181 0.476649 3 S pz
144 -0.383210 2 S pz 172 -0.372600 3 S pz
26 -0.300988 1 Zn pz 147 0.218041 2 S dxz
Vector 60 Occ=0.000000D+00 E= 1.419195D-01
MO Center= -7.3D-01, 5.3D-01, 2.0D-06, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.494785 2 S s 7 -3.288237 1 Zn s
133 2.882705 2 S px 142 -1.369321 2 S px
25 -1.138550 1 Zn py 54 -1.119248 1 Zn dxx
170 1.085006 3 S px 24 1.045093 1 Zn px
179 -0.920952 3 S px 180 -0.826358 3 S py
Vector 61 Occ=0.000000D+00 E= 1.634502D-01
MO Center= -1.4D+00, 7.6D-02, -5.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.494653 3 S s 143 2.151351 2 S py
134 -2.112084 2 S py 7 -1.969971 1 Zn s
54 -1.887056 1 Zn dxx 132 1.842486 2 S s
25 -1.513341 1 Zn py 142 1.411744 2 S px
57 -1.136397 1 Zn dyy 24 -1.068726 1 Zn px
Vector 62 Occ=0.000000D+00 E= 1.636892D-01
MO Center= -1.5D+00, 5.0D-01, 5.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.697013 2 S pz 135 -2.337336 2 S pz
141 -0.819067 2 S pz 155 0.536175 2 S dyz
29 0.493685 1 Zn pz 181 -0.437285 3 S pz
172 0.346657 3 S pz 56 -0.296816 1 Zn dxz
178 0.224171 3 S pz 192 0.171628 3 S dyz
Vector 63 Occ=0.000000D+00 E= 1.833164D-01
MO Center= 1.1D+00, -6.5D-02, 2.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.186940 2 S s 7 2.827605 1 Zn s
54 -2.535395 1 Zn dxx 57 -2.230610 1 Zn dyy
179 -2.106317 3 S px 142 1.779041 2 S px
59 -1.700275 1 Zn dzz 180 1.550585 3 S py
170 1.536496 3 S px 8 -1.425842 1 Zn s
Vector 64 Occ=0.000000D+00 E= 1.840669D-01
MO Center= 1.5D+00, 5.3D-01, -2.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.850452 3 S pz 172 -2.409387 3 S pz
178 -0.871848 3 S pz 29 0.698972 1 Zn pz
135 -0.603685 2 S pz 144 0.513297 2 S pz
192 0.468844 3 S dyz 153 -0.336587 2 S dxz
155 0.133955 2 S dyz 175 -0.130665 3 S pz
Vector 65 Occ=0.000000D+00 E= 2.009055D-01
MO Center= 5.0D-01, 3.4D-01, -9.0D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.219414 2 S pz 192 -0.985931 3 S dyz
135 -0.893982 2 S pz 172 -0.716099 3 S pz
155 -0.678278 2 S dyz 181 0.596058 3 S pz
190 0.577298 3 S dxz 56 0.507137 1 Zn dxz
58 0.389221 1 Zn dyz 141 -0.346562 2 S pz
Vector 66 Occ=0.000000D+00 E= 2.061589D-01
MO Center= 2.0D-01, 5.5D-01, 7.6D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.767886 1 Zn s 54 -3.584773 1 Zn dxx
57 -3.264417 1 Zn dyy 59 -3.017587 1 Zn dzz
132 -2.701141 2 S s 8 -2.646037 1 Zn s
180 -2.547279 3 S py 133 -2.033917 2 S px
171 2.043145 3 S py 134 1.959592 2 S py
Vector 67 Occ=0.000000D+00 E= 2.397843D-01
MO Center= 3.3D-01, -2.0D-01, 9.9D-07, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.919805 1 Zn s 169 -8.128356 3 S s
132 -3.772435 2 S s 25 2.731002 1 Zn py
170 2.640969 3 S px 59 -2.427391 1 Zn dzz
24 1.903675 1 Zn px 125 1.668671 2 S s
171 1.506891 3 S py 162 1.466492 3 S s
Vector 68 Occ=0.000000D+00 E= 2.507401D-01
MO Center= -2.9D-01, 4.8D-02, 3.2D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.951487 2 S s 125 -5.159693 2 S s
169 -4.762260 3 S s 24 2.660405 1 Zn px
7 -2.566024 1 Zn s 162 2.447614 3 S s
124 1.664391 2 S s 55 1.516192 1 Zn dxy
151 1.247964 2 S dxx 179 1.209759 3 S px
Vector 69 Occ=0.000000D+00 E= 2.777791D-01
MO Center= -1.5D-01, 4.4D-01, 5.0D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.789129 1 Zn px 162 -1.759300 3 S s
179 1.752715 3 S px 142 1.713003 2 S px
125 1.450550 2 S s 55 1.351931 1 Zn dxy
169 -1.354977 3 S s 143 1.139219 2 S py
133 -1.109034 2 S px 171 1.026634 3 S py
Vector 70 Occ=0.000000D+00 E= 2.867700D-01
MO Center= 6.2D-02, 5.0D-02, 4.0D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.440058 1 Zn dxz 144 1.379059 2 S pz
192 1.002928 3 S dyz 181 -0.948994 3 S pz
50 -0.750077 1 Zn dxz 155 -0.723013 2 S dyz
153 0.649826 2 S dxz 135 -0.431653 2 S pz
58 -0.379746 1 Zn dyz 32 0.376228 1 Zn dxz
Vector 71 Occ=0.000000D+00 E= 3.055909D-01
MO Center= 6.5D-01, 3.7D-02, -3.3D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.210686 3 S s 7 3.129776 1 Zn s
54 -2.985273 1 Zn dxx 125 2.834486 2 S s
24 -2.468611 1 Zn px 57 -2.446863 1 Zn dyy
132 -1.957563 2 S s 55 -1.794157 1 Zn dxy
161 -1.660607 3 S s 59 -1.635766 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 3.072896D-01
MO Center= 5.6D-01, 2.0D-01, 5.0D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.470631 1 Zn dyz 181 -1.373997 3 S pz
190 1.198963 3 S dxz 144 -0.804732 2 S pz
153 -0.795479 2 S dxz 52 -0.607671 1 Zn dyz
56 0.565793 1 Zn dxz 172 0.510121 3 S pz
17 0.449214 1 Zn pz 20 0.355582 1 Zn pz
Vector 73 Occ=0.000000D+00 E= 3.120485D-01
MO Center= 1.4D-01, 3.8D-03, 1.7D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 6.001921 1 Zn px 132 5.197228 2 S s
169 -4.633755 3 S s 55 3.984806 1 Zn dxy
125 3.943958 2 S s 133 2.081276 2 S px
170 1.856716 3 S px 134 -1.327362 2 S py
54 -1.204985 1 Zn dxx 57 -1.096492 1 Zn dyy
Vector 74 Occ=0.000000D+00 E= 3.749972D-01
MO Center= 3.5D-01, 3.1D-02, 2.6D-07, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.841268 2 S s 162 2.903998 3 S s
54 -2.438376 1 Zn dxx 180 -2.024944 3 S py
143 -1.954198 2 S py 57 1.628493 1 Zn dyy
4 1.618219 1 Zn s 5 1.216518 1 Zn s
124 -0.873985 2 S s 51 -0.832706 1 Zn dyy
Vector 75 Occ=0.000000D+00 E= 4.801487D-01
MO Center= -1.1D+00, 1.2D-01, -6.7D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.259252 2 S s 142 3.429767 2 S px
55 3.269361 1 Zn dxy 162 -2.934898 3 S s
24 2.659528 1 Zn px 4 2.611019 1 Zn s
7 -2.361660 1 Zn s 5 2.253969 1 Zn s
124 -2.175212 2 S s 15 2.139212 1 Zn px
Vector 76 Occ=0.000000D+00 E= 4.995730D-01
MO Center= 1.2D+00, 2.7D-01, 2.1D-07, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.770978 3 S s 7 -5.290022 1 Zn s
4 5.255659 1 Zn s 5 4.722821 1 Zn s
59 3.303208 1 Zn dzz 179 -3.288323 3 S px
169 2.129281 3 S s 161 -2.090595 3 S s
125 1.952260 2 S s 55 -1.839160 1 Zn dxy
Vector 77 Occ=0.000000D+00 E= 5.408407D-01
MO Center= -9.0D-03, -3.9D-01, -6.2D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.758990 1 Zn dyz 58 -1.561678 1 Zn dyz
34 -1.324550 1 Zn dyz 40 0.647762 1 Zn dyz
153 -0.423011 2 S dxz 190 0.388638 3 S dxz
135 0.385355 2 S pz 172 0.364951 3 S pz
116 0.268843 1 Zn gyyyz 118 0.268378 1 Zn gyzzz
Vector 78 Occ=0.000000D+00 E= 5.871972D-01
MO Center= 3.3D-02, -1.6D-01, 2.9D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.604415 1 Zn s 132 -2.573484 2 S s
169 -2.384984 3 S s 51 -1.530432 1 Zn dyy
25 1.392441 1 Zn py 53 0.974519 1 Zn dzz
133 -0.819045 2 S px 59 -0.802574 1 Zn dzz
170 0.747736 3 S px 57 0.681819 1 Zn dyy
Vector 79 Occ=0.000000D+00 E= 5.930066D-01
MO Center= 4.0D-02, -4.8D-01, 2.9D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.925226 1 Zn dxz 56 -1.523824 1 Zn dxz
32 -1.347380 1 Zn dxz 38 0.673447 1 Zn dxz
190 0.588876 3 S dxz 153 0.510704 2 S dxz
192 0.390230 3 S dyz 155 -0.351314 2 S dyz
114 0.278531 1 Zn gxzzz 107 0.273069 1 Zn gxxxz
Vector 80 Occ=0.000000D+00 E= 6.100888D-01
MO Center= -2.3D-02, -4.8D-01, 5.5D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.854666 1 Zn s 54 8.203208 1 Zn dxx
7 -7.841746 1 Zn s 4 7.650397 1 Zn s
57 7.576197 1 Zn dyy 59 6.837410 1 Zn dzz
162 -3.889943 3 S s 125 -3.355778 2 S s
3 2.805345 1 Zn s 6 2.074596 1 Zn s
Vector 81 Occ=0.000000D+00 E= 7.303658D-01
MO Center= 3.2D-02, -5.8D-01, 1.0D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.238275 1 Zn s 132 -5.065375 2 S s
169 -4.984660 3 S s 25 3.142459 1 Zn py
48 -3.055526 1 Zn dxx 162 2.618174 3 S s
125 2.326506 2 S s 59 -2.155163 1 Zn dzz
170 2.052458 3 S px 133 -2.037766 2 S px
Vector 82 Occ=0.000000D+00 E= 7.463512D-01
MO Center= -1.0D-03, -5.5D-01, -1.2D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.574400 1 Zn pz 82 -1.549341 1 Zn fxxz
87 -1.445495 1 Zn fyyz 26 -1.380019 1 Zn pz
89 -1.374648 1 Zn fzzz 20 0.988176 1 Zn pz
14 0.885780 1 Zn pz 52 0.367352 1 Zn dyz
23 -0.354127 1 Zn pz 135 0.339846 2 S pz
Vector 83 Occ=0.000000D+00 E= 7.529540D-01
MO Center= 3.5D-02, -5.6D-01, 6.3D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.778894 1 Zn px 15 -3.301227 1 Zn px
49 -3.247145 1 Zn dxy 169 -3.205905 3 S s
132 3.188870 2 S s 18 -2.407877 1 Zn px
80 1.924672 1 Zn fxxx 83 1.897916 1 Zn fxyy
12 -1.727179 1 Zn px 85 1.724337 1 Zn fxzz
Vector 84 Occ=0.000000D+00 E= 8.117974D-01
MO Center= -1.8D-02, -6.3D-01, 5.3D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.438827 1 Zn dxx 7 3.319505 1 Zn s
4 -2.470120 1 Zn s 5 -2.474132 1 Zn s
57 -2.425971 1 Zn dyy 59 -2.095167 1 Zn dzz
16 -1.387199 1 Zn py 86 1.339386 1 Zn fyyy
88 1.248942 1 Zn fyzz 3 -1.147684 1 Zn s
Vector 85 Occ=0.000000D+00 E= 8.742889D-01
MO Center= 5.7D-02, -2.3D-01, -6.2D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -3.122832 3 S s 49 -3.086849 1 Zn dxy
132 3.003220 2 S s 24 2.885289 1 Zn px
55 2.488471 1 Zn dxy 125 -1.098587 2 S s
162 1.088610 3 S s 31 1.061630 1 Zn dxy
170 0.977223 3 S px 133 0.952229 2 S px
Vector 86 Occ=0.000000D+00 E= 1.249919D+00
MO Center= -1.2D+00, 5.0D-01, 1.6D-07, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.841364 2 S s 162 -3.935017 3 S s
151 -3.669924 2 S dxx 154 -3.508727 2 S dyy
156 -3.438756 2 S dzz 132 -1.709488 2 S s
188 1.512956 3 S dxx 123 -1.423450 2 S s
191 1.379269 3 S dyy 193 1.362741 3 S dzz
Vector 87 Occ=0.000000D+00 E= 1.293378D+00
MO Center= 1.1D+00, 4.3D-01, 1.5D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.110426 3 S s 125 5.275156 2 S s
188 -3.631178 3 S dxx 191 -3.543389 3 S dyy
193 -3.457673 3 S dzz 4 1.987886 1 Zn s
7 1.772691 1 Zn s 169 -1.636119 3 S s
154 -1.584998 2 S dyy 151 -1.569084 2 S dxx
Vector 88 Occ=0.000000D+00 E= 1.348362D+00
MO Center= -1.0D+00, 1.2D-01, -4.1D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.000090 1 Zn fxyz 141 -1.452699 2 S pz
144 1.390720 2 S pz 138 1.344105 2 S pz
135 -0.788626 2 S pz 82 -0.666622 1 Zn fxxz
56 0.369549 1 Zn dxz 89 0.318581 1 Zn fzzz
131 -0.315109 2 S pz 178 0.282968 3 S pz
Vector 89 Occ=0.000000D+00 E= 1.355570D+00
MO Center= -6.7D-01, 9.2D-02, 1.7D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.440958 3 S s 83 1.185798 1 Zn fxyy
140 -1.149269 2 S py 143 1.094249 2 S py
137 1.060732 2 S py 142 0.871384 2 S px
88 0.851305 1 Zn fyzz 139 -0.772193 2 S px
134 -0.748717 2 S py 136 0.673351 2 S px
Vector 90 Occ=0.000000D+00 E= 1.368545D+00
MO Center= 1.3D-01, -4.5D-01, -4.6D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.291496 1 Zn fyyz 82 -1.226917 1 Zn fxxz
84 -0.617195 1 Zn fxyz 178 -0.503772 3 S pz
181 0.495269 3 S pz 175 0.478302 3 S pz
89 -0.293017 1 Zn fzzz 172 -0.286633 3 S pz
186 -0.202718 3 S dyz 149 -0.201419 2 S dyz
Vector 91 Occ=0.000000D+00 E= 1.376913D+00
MO Center= 7.6D-01, -3.2D-02, -2.3D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.315277 1 Zn fxyz 178 1.221919 3 S pz
181 -1.210242 3 S pz 175 -1.151477 3 S pz
87 0.978541 1 Zn fyyz 89 -0.752576 1 Zn fzzz
82 0.722708 1 Zn fxxz 172 0.696250 3 S pz
144 -0.344017 2 S pz 141 0.324892 2 S pz
Vector 92 Occ=0.000000D+00 E= 1.378908D+00
MO Center= 2.4D-01, -3.3D-01, 1.4D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.117591 1 Zn fyzz 125 0.939687 2 S s
162 0.779715 3 S s 86 -0.699536 1 Zn fyyy
180 0.617764 3 S py 83 -0.601618 1 Zn fxyy
177 -0.598618 3 S py 174 0.585986 3 S py
179 -0.536048 3 S px 171 -0.410395 3 S py
Vector 93 Occ=0.000000D+00 E= 1.483542D+00
MO Center= -3.2D-02, 2.9D-01, 2.3D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.806978 1 Zn s 5 3.386552 1 Zn s
57 2.004590 1 Zn dyy 3 1.904864 1 Zn s
48 1.881767 1 Zn dxx 59 1.874571 1 Zn dzz
54 1.749713 1 Zn dxx 140 1.378112 2 S py
53 1.316784 1 Zn dzz 177 1.276395 3 S py
Vector 94 Occ=0.000000D+00 E= 1.491992D+00
MO Center= -4.6D-01, -2.2D-02, 9.7D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 9.700372 1 Zn s 5 6.968187 1 Zn s
7 -5.516741 1 Zn s 59 4.377509 1 Zn dzz
54 4.218566 1 Zn dxx 57 4.232352 1 Zn dyy
3 4.091823 1 Zn s 48 3.339268 1 Zn dxx
51 3.114925 1 Zn dyy 53 2.837242 1 Zn dzz
Vector 95 Occ=0.000000D+00 E= 1.510486D+00
MO Center= 4.7D-01, 5.4D-02, 1.9D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.122535 1 Zn s 5 3.693092 1 Zn s
7 -2.563959 1 Zn s 59 2.302878 1 Zn dzz
57 2.271212 1 Zn dyy 54 2.237633 1 Zn dxx
3 2.142004 1 Zn s 85 1.768947 1 Zn fxzz
48 1.746405 1 Zn dxx 51 1.587147 1 Zn dyy
Vector 96 Occ=0.000000D+00 E= 1.545181D+00
MO Center= -8.9D-01, 6.8D-03, -1.1D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.464337 1 Zn fxyz 141 1.430721 2 S pz
138 -1.151106 2 S pz 82 -1.104955 1 Zn fxxz
144 -1.004605 2 S pz 135 0.610777 2 S pz
89 0.481612 1 Zn fzzz 147 0.418092 2 S dxz
131 0.249781 2 S pz 38 -0.227651 1 Zn dxz
Vector 97 Occ=0.000000D+00 E= 1.567600D+00
MO Center= 1.0D+00, 7.2D-02, -5.1D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.758385 1 Zn fxyz 178 -1.547648 3 S pz
82 1.346986 1 Zn fxxz 175 1.263193 3 S pz
181 1.109855 3 S pz 172 -0.672664 3 S pz
89 -0.589502 1 Zn fzzz 184 0.365175 3 S dxz
168 -0.276256 3 S pz 186 0.223717 3 S dyz
Vector 98 Occ=0.000000D+00 E= 1.612853D+00
MO Center= 3.5D-01, 3.1D-02, 9.7D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.031359 1 Zn fxyy 177 -1.066375 3 S py
174 0.849385 3 S py 180 0.805052 3 S py
4 0.778861 1 Zn s 132 0.772969 2 S s
7 -0.747764 1 Zn s 133 0.670069 2 S px
176 0.669287 3 S px 140 0.629955 2 S py
Vector 99 Occ=0.000000D+00 E= 1.638150D+00
MO Center= 6.3D-02, -6.4D-02, 1.0D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.119016 1 Zn s 5 8.255733 1 Zn s
7 -6.357092 1 Zn s 54 5.877595 1 Zn dxx
57 5.656461 1 Zn dyy 59 5.480529 1 Zn dzz
3 4.829115 1 Zn s 53 3.750796 1 Zn dzz
51 3.706742 1 Zn dyy 48 3.546207 1 Zn dxx
Vector 100 Occ=0.000000D+00 E= 1.826575D+00
MO Center= -5.6D-01, 1.8D-01, 1.4D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.197673 1 Zn fxzz 49 -1.545869 1 Zn dxy
15 -1.361866 1 Zn px 139 -1.258979 2 S px
176 -1.223467 3 S px 18 -1.006954 1 Zn px
146 0.896420 2 S dxy 188 0.804294 3 S dxx
177 -0.761209 3 S py 151 -0.747350 2 S dxx
Vector 101 Occ=0.000000D+00 E= 1.844553D+00
MO Center= -1.6D+00, 4.9D-01, -1.3D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.557390 2 S dyz 147 1.003086 2 S dxz
155 -1.007038 2 S dyz 153 -0.673360 2 S dxz
84 -0.472374 1 Zn fxyz 184 0.323455 3 S dxz
186 -0.274754 3 S dyz 87 0.235372 1 Zn fyyz
82 -0.224605 1 Zn fxxz 190 -0.206988 3 S dxz
Vector 102 Occ=0.000000D+00 E= 1.876188D+00
MO Center= -1.0D+00, 3.7D-01, -2.0D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.291900 1 Zn fxzz 139 -1.124430 2 S px
15 -1.005214 1 Zn px 49 -0.967632 1 Zn dxy
162 0.967259 3 S s 55 -0.890503 1 Zn dxy
156 -0.851467 2 S dzz 176 -0.793381 3 S px
18 -0.758499 1 Zn px 152 0.758513 2 S dxy
Vector 103 Occ=0.000000D+00 E= 1.904277D+00
MO Center= 1.5D+00, 4.7D-01, 1.6D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.605383 3 S dyz 192 -1.045812 3 S dyz
184 -0.891656 3 S dxz 190 0.578138 3 S dxz
149 0.475335 2 S dyz 82 -0.376818 1 Zn fxxz
155 -0.351427 2 S dyz 87 0.324895 1 Zn fyyz
84 0.315502 1 Zn fxyz 58 0.185828 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.921169D+00
MO Center= 1.5D+00, 4.5D-01, -3.2D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.936382 1 Zn dxy 187 0.893672 3 S dzz
125 0.856976 2 S s 193 -0.817390 3 S dzz
176 0.789646 3 S px 24 0.716269 1 Zn px
85 -0.711594 1 Zn fxzz 185 -0.695407 3 S dyy
132 0.650079 2 S s 15 0.642014 1 Zn px
Vector 105 Occ=0.000000D+00 E= 1.957937D+00
MO Center= -1.3D-01, -1.0D-01, -3.0D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.383648 1 Zn s 48 2.281445 1 Zn dxx
81 2.181886 1 Zn fxxy 5 1.484593 1 Zn s
176 1.433225 3 S px 54 1.339996 1 Zn dxx
51 1.320124 1 Zn dyy 3 1.308048 1 Zn s
53 1.157158 1 Zn dzz 139 -1.112720 2 S px
Vector 106 Occ=0.000000D+00 E= 1.997514D+00
MO Center= -3.8D-01, 3.5D-01, 8.4D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.018582 1 Zn fxyy 49 0.811303 1 Zn dxy
37 0.759378 1 Zn dxy 4 -0.751736 1 Zn s
191 0.676387 3 S dyy 31 -0.664869 1 Zn dxy
148 0.667598 2 S dyy 151 0.665017 2 S dxx
162 -0.659073 3 S s 146 -0.646041 2 S dxy
Vector 107 Occ=0.000000D+00 E= 2.013270D+00
MO Center= -1.5D+00, 4.2D-01, 3.0D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.561613 2 S dxz 153 -1.439939 2 S dxz
84 -1.148807 1 Zn fxyz 149 -0.968811 2 S dyz
155 0.877426 2 S dyz 50 -0.665502 1 Zn dxz
38 -0.502931 1 Zn dxz 32 0.472303 1 Zn dxz
82 0.439519 1 Zn fxxz 186 0.384402 3 S dyz
Vector 108 Occ=0.000000D+00 E= 2.044888D+00
MO Center= 1.6D+00, 4.2D-01, -7.8D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.621336 3 S dxz 190 -1.480214 3 S dxz
84 -0.914736 1 Zn fxyz 186 0.895750 3 S dyz
192 -0.820283 3 S dyz 50 -0.613941 1 Zn dxz
82 -0.549187 1 Zn fxxz 38 -0.543652 1 Zn dxz
32 0.497490 1 Zn dxz 52 -0.443208 1 Zn dyz
Vector 109 Occ=0.000000D+00 E= 2.073133D+00
MO Center= 4.8D-01, 3.2D-01, 2.3D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.491752 1 Zn s 5 1.536486 1 Zn s
152 -1.264535 2 S dxy 189 1.154523 3 S dxy
33 -1.129109 1 Zn dyy 125 1.071919 2 S s
51 1.032398 1 Zn dyy 183 -1.033888 3 S dxy
36 -0.965426 1 Zn dxx 146 0.940166 2 S dxy
Vector 110 Occ=0.000000D+00 E= 2.105040D+00
MO Center= 9.5D-03, -5.1D-01, -1.8D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.726518 1 Zn dyz 34 -3.984999 1 Zn dyz
52 2.516437 1 Zn dyz 116 1.518197 1 Zn gyyyz
118 1.522910 1 Zn gyzzz 109 1.509237 1 Zn gxxyz
46 -1.385396 1 Zn dyz 58 -0.955711 1 Zn dyz
26 -0.234849 1 Zn pz 94 0.218093 1 Zn gxxyz
Vector 111 Occ=0.000000D+00 E= 2.130720D+00
MO Center= 1.1D-02, -4.6D-01, -3.6D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.009050 1 Zn s 39 -2.543789 1 Zn dyy
33 2.065858 1 Zn dyy 41 2.059595 1 Zn dzz
35 -1.836344 1 Zn dzz 132 -1.603860 2 S s
169 -1.522756 3 S s 51 -1.447200 1 Zn dyy
53 1.271356 1 Zn dzz 25 1.204101 1 Zn py
Vector 112 Occ=0.000000D+00 E= 2.142088D+00
MO Center= 1.4D-02, -5.7D-01, 4.0D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.794956 1 Zn dxz 32 -4.069153 1 Zn dxz
50 2.714368 1 Zn dxz 114 1.543100 1 Zn gxzzz
107 1.530079 1 Zn gxxxz 112 1.525819 1 Zn gxyyz
44 -1.407112 1 Zn dxz 56 -1.134468 1 Zn dxz
84 0.345032 1 Zn fxyz 97 0.221034 1 Zn gxyyz
Vector 113 Occ=0.000000D+00 E= 2.190549D+00
MO Center= -1.5D-01, -2.7D-02, 3.2D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.280990 1 Zn s 7 2.448491 1 Zn s
48 -2.234864 1 Zn dxx 125 2.076751 2 S s
5 2.016408 1 Zn s 139 1.972614 2 S px
132 -1.728647 2 S s 81 -1.576070 1 Zn fxxy
36 -1.519065 1 Zn dxx 54 1.472273 1 Zn dxx
Vector 114 Occ=0.000000D+00 E= 2.203577D+00
MO Center= 1.2D-01, -2.6D-01, -1.7D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.677761 1 Zn dxy 37 3.375579 1 Zn dxy
31 -2.993261 1 Zn dxy 15 2.598377 1 Zn px
169 2.263696 3 S s 85 -2.186478 1 Zn fxzz
162 -2.169521 3 S s 176 2.063349 3 S px
18 2.023316 1 Zn px 24 -1.875032 1 Zn px
Vector 115 Occ=0.000000D+00 E= 2.309608D+00
MO Center= -5.1D-01, -1.6D-01, -1.5D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.555764 1 Zn dxy 31 -3.121129 1 Zn dxy
132 -2.842711 2 S s 125 -2.406762 2 S s
7 2.113228 1 Zn s 24 -2.110977 1 Zn px
55 -1.817683 1 Zn dxy 49 1.627801 1 Zn dxy
124 1.400043 2 S s 113 1.201462 1 Zn gxyzz
Vector 116 Occ=0.000000D+00 E= 2.332555D+00
MO Center= 7.8D-01, -3.3D-02, 4.8D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.489590 1 Zn s 162 -2.812211 3 S s
4 -2.680333 1 Zn s 169 -2.405230 3 S s
30 1.960819 1 Zn dxx 36 -1.679269 1 Zn dxx
37 -1.611355 1 Zn dxy 31 1.412669 1 Zn dxy
41 1.385530 1 Zn dzz 161 1.346476 3 S s
Vector 117 Occ=0.000000D+00 E= 3.542761D+00
MO Center= -8.5D-01, 4.6D-01, -2.2D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.570635 2 S s 124 6.471004 2 S s
161 -3.775701 3 S s 162 -3.445332 3 S s
151 -2.993617 2 S dxx 154 -2.988078 2 S dyy
156 -2.989648 2 S dzz 123 -2.619673 2 S s
145 -2.401313 2 S dxx 148 -2.370245 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.627747D+00
MO Center= 8.4D-01, 4.6D-01, -1.5D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.158030 3 S s 161 6.465051 3 S s
125 4.594507 2 S s 124 3.805832 2 S s
193 -3.111203 3 S dzz 188 -3.093303 3 S dxx
191 -3.086578 3 S dyy 160 -2.675528 3 S s
182 -2.412420 3 S dxx 185 -2.416593 3 S dyy
Vector 119 Occ=0.000000D+00 E= 3.728445D+00
MO Center= -3.6D-04, -5.5D-01, 3.1D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.452219 1 Zn fxxz 77 1.433114 1 Zn fyyz
79 1.408082 1 Zn fzzz 14 -1.219917 1 Zn pz
87 -0.933612 1 Zn fyyz 89 -0.931575 1 Zn fzzz
82 -0.926393 1 Zn fxxz 17 0.538528 1 Zn pz
26 -0.490277 1 Zn pz 23 -0.396758 1 Zn pz
Vector 120 Occ=0.000000D+00 E= 3.815428D+00
MO Center= -2.3D-03, -4.7D-01, -1.1D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.888980 1 Zn s 4 -1.617063 1 Zn s
76 -1.453858 1 Zn fyyy 78 -1.446757 1 Zn fyzz
81 1.273304 1 Zn fxxy 71 -1.225076 1 Zn fxxy
13 1.196747 1 Zn py 3 -1.158980 1 Zn s
54 -0.993211 1 Zn dxx 53 -0.957329 1 Zn dzz
Vector 121 Occ=0.000000D+00 E= 3.936354D+00
MO Center= 1.6D-03, -4.7D-01, -1.9D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.658805 1 Zn fxzz 70 1.370532 1 Zn fxxx
12 -1.336974 1 Zn px 73 1.320781 1 Zn fxyy
161 1.164024 3 S s 49 -1.087278 1 Zn dxy
83 -1.043864 1 Zn fxyy 80 -1.035583 1 Zn fxxx
124 -1.030910 2 S s 85 -0.755297 1 Zn fxzz
Vector 122 Occ=0.000000D+00 E= 4.160638D+00
MO Center= 1.1D-02, -6.2D-01, 8.8D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.491589 1 Zn s 3 14.487236 1 Zn s
48 11.098346 1 Zn dxx 51 10.973163 1 Zn dyy
53 10.909930 1 Zn dzz 6 -10.522843 1 Zn s
5 9.317579 1 Zn s 59 6.051237 1 Zn dzz
57 6.010227 1 Zn dyy 54 5.930017 1 Zn dxx
Vector 123 Occ=0.000000D+00 E= 4.662506D+00
MO Center= -9.6D-05, -5.4D-01, -1.6D-08, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.922977 1 Zn fyyz 87 -1.622406 1 Zn fyyz
72 -0.902621 1 Zn fxxz 79 -0.678848 1 Zn fzzz
82 0.508338 1 Zn fxxz 89 0.386121 1 Zn fzzz
67 0.163650 1 Zn fyyz 192 0.059659 3 S dyz
155 0.057325 2 S dyz 62 -0.050783 1 Zn fxxz
Vector 124 Occ=0.000000D+00 E= 4.672529D+00
MO Center= -1.5D-04, -5.4D-01, -2.2D-08, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.750441 1 Zn fyzz 88 -1.586401 1 Zn fyzz
76 -1.015572 1 Zn fyyy 86 0.539949 1 Zn fyyy
71 0.336421 1 Zn fxxy 81 -0.219880 1 Zn fxxy
68 0.154663 1 Zn fyzz 125 -0.121997 2 S s
162 -0.118459 3 S s 16 0.104409 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.745201D+00
MO Center= -7.7D-03, -5.2D-01, 4.3D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.649878 1 Zn fxyz 84 -2.854901 1 Zn fxyz
72 -0.403109 1 Zn fxxz 64 0.264368 1 Zn fxyz
153 -0.247961 2 S dxz 82 0.237184 1 Zn fxxz
50 -0.208357 1 Zn dxz 190 -0.195851 3 S dxz
79 0.137720 1 Zn fzzz 141 -0.136910 2 S pz
Vector 126 Occ=0.000000D+00 E= 4.750188D+00
MO Center= 7.1D-03, -5.4D-01, 1.2D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.790554 1 Zn fxxz 82 -1.647997 1 Zn fxxz
79 -1.001881 1 Zn fzzz 89 0.686993 1 Zn fzzz
74 0.661061 1 Zn fxyz 84 -0.407076 1 Zn fxyz
190 -0.223625 3 S dxz 77 0.167884 1 Zn fyyz
153 0.159204 2 S dxz 62 0.158356 1 Zn fxxz
Vector 127 Occ=0.000000D+00 E= 4.794709D+00
MO Center= 1.2D-04, -5.2D-01, -3.7D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.870137 1 Zn fxyy 83 -1.883951 1 Zn fxyy
70 -0.995064 1 Zn fxxx 80 0.620750 1 Zn fxxx
24 -0.283910 1 Zn px 169 0.270706 3 S s
132 -0.267420 2 S s 55 -0.200096 1 Zn dxy
75 0.166837 1 Zn fxzz 63 0.164541 1 Zn fxyy
Vector 128 Occ=0.000000D+00 E= 4.884538D+00
MO Center= -1.2D-03, -5.2D-01, -3.9D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.804496 1 Zn fxzz 85 -2.466560 1 Zn fxzz
49 1.367599 1 Zn dxy 73 -1.119420 1 Zn fxyy
15 1.048798 1 Zn px 70 -0.925965 1 Zn fxxx
125 0.904459 2 S s 162 -0.894614 3 S s
18 0.776801 1 Zn px 139 0.656439 2 S px
Vector 129 Occ=0.000000D+00 E= 5.057908D+00
MO Center= 2.8D-04, -5.0D-01, -9.8D-09, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.231627 1 Zn fxxy 81 -2.560384 1 Zn fxxy
48 -2.168666 1 Zn dxx 4 -1.566609 1 Zn s
3 -1.257995 1 Zn s 51 -1.239109 1 Zn dyy
7 1.221150 1 Zn s 162 1.138337 3 S s
125 1.118510 2 S s 88 1.048016 1 Zn fyzz
Vector 130 Occ=0.000000D+00 E= 6.003716D+00
MO Center= 7.5D-04, -5.3D-01, 1.7D-08, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.372398 1 Zn dyz 40 -4.015183 1 Zn dyz
116 -3.425309 1 Zn gyyyz 118 -3.427509 1 Zn gyzzz
109 -3.357407 1 Zn gxxyz 46 1.700848 1 Zn dyz
52 -1.449468 1 Zn dyz 58 0.480917 1 Zn dyz
26 0.116587 1 Zn pz 32 -0.108123 1 Zn dxz
Vector 131 Occ=0.000000D+00 E= 6.021235D+00
MO Center= 6.5D-04, -5.3D-01, 3.8D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.007101 1 Zn dyy 35 -2.297782 1 Zn dzz
39 -2.278460 1 Zn dyy 115 -1.925763 1 Zn gyyyy
110 1.868360 1 Zn gxxzz 41 1.702814 1 Zn dzz
108 -1.444318 1 Zn gxxyy 119 1.435862 1 Zn gzzzz
7 1.379328 1 Zn s 45 0.970340 1 Zn dyy
Vector 132 Occ=0.000000D+00 E= 6.030612D+00
MO Center= 4.5D-04, -5.6D-01, 8.2D-08, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.480874 1 Zn dxz 38 -4.122674 1 Zn dxz
114 -3.495039 1 Zn gxzzz 107 -3.418937 1 Zn gxxxz
112 -3.432460 1 Zn gxyyz 44 1.738367 1 Zn dxz
50 -1.584726 1 Zn dxz 56 0.571431 1 Zn dxz
84 -0.189748 1 Zn fxyz 74 0.154570 1 Zn fxyz
Vector 133 Occ=0.000000D+00 E= 6.100148D+00
MO Center= 5.3D-04, -5.9D-01, 1.6D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.223050 1 Zn dxx 36 -2.480627 1 Zn dxx
7 2.357837 1 Zn s 35 -2.288346 1 Zn dzz
105 -2.001931 1 Zn gxxxx 117 1.977839 1 Zn gyyzz
41 1.734480 1 Zn dzz 108 -1.444587 1 Zn gxxyy
119 1.380393 1 Zn gzzzz 169 -1.225714 3 S s
Vector 134 Occ=0.000000D+00 E= 6.120446D+00
MO Center= 2.1D-03, -5.8D-01, -2.5D-08, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.887546 1 Zn dxy 37 -4.528532 1 Zn dxy
113 -3.718846 1 Zn gxyzz 111 -3.621688 1 Zn gxyyy
106 -3.505628 1 Zn gxxxy 49 -2.253415 1 Zn dxy
43 1.878817 1 Zn dxy 24 1.540688 1 Zn px
132 1.285164 2 S s 169 -1.274299 3 S s
Vector 135 Occ=0.000000D+00 E= 7.072012D+00
MO Center= -4.1D-04, -5.4D-01, 1.0D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.504085 1 Zn gxyyz 116 -3.000071 1 Zn gyyyz
118 2.628510 1 Zn gyzzz 109 1.135406 1 Zn gxxyz
107 -0.799979 1 Zn gxxxz 97 -0.538299 1 Zn gxyyz
101 0.462227 1 Zn gyyyz 103 -0.403703 1 Zn gyzzz
114 -0.358837 1 Zn gxzzz 94 -0.174021 1 Zn gxxyz
Vector 136 Occ=0.000000D+00 E= 7.072115D+00
MO Center= -3.1D-04, -5.4D-01, 9.6D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.676280 1 Zn gyyzz 113 -1.461224 1 Zn gxyzz
115 -0.843501 1 Zn gyyyy 108 0.796686 1 Zn gxxyy
111 0.743611 1 Zn gxyyy 119 -0.714486 1 Zn gzzzz
102 -0.670860 1 Zn gyyzz 4 -0.510399 1 Zn s
106 -0.244932 1 Zn gxxxy 98 0.225785 1 Zn gxyzz
Vector 137 Occ=0.000000D+00 E= 7.073155D+00
MO Center= 6.2D-04, -5.4D-01, 1.5D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.367180 1 Zn gxyyz 116 1.659977 1 Zn gyyyz
107 -1.593728 1 Zn gxxxz 118 -1.356747 1 Zn gyzzz
97 -0.978683 1 Zn gxyyz 109 -0.924625 1 Zn gxxyz
114 -0.517318 1 Zn gxzzz 101 -0.255880 1 Zn gyyyz
92 0.246277 1 Zn gxxxz 103 0.208239 1 Zn gyzzz
Vector 138 Occ=0.000000D+00 E= 7.074372D+00
MO Center= 5.2D-04, -5.4D-01, 2.0D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.617944 1 Zn gxyzz 111 -2.896558 1 Zn gxyyy
117 1.193712 1 Zn gyyzz 106 0.983005 1 Zn gxxxy
98 -0.867658 1 Zn gxyzz 96 0.441847 1 Zn gxyyy
108 0.291915 1 Zn gxxyy 115 -0.225148 1 Zn gyyyy
119 -0.174025 1 Zn gzzzz 102 -0.168130 1 Zn gyyzz
Vector 139 Occ=0.000000D+00 E= 7.082246D+00
MO Center= 2.4D-04, -5.4D-01, 3.6D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.998572 1 Zn gxxyz 118 -1.714049 1 Zn gyzzz
94 -1.066777 1 Zn gxxyz 107 -0.909755 1 Zn gxxxz
114 0.913920 1 Zn gxzzz 116 -0.533488 1 Zn gyyyz
103 0.270948 1 Zn gyzzz 99 -0.143681 1 Zn gxzzz
92 0.136460 1 Zn gxxxz 112 -0.123124 1 Zn gxyyz
Vector 140 Occ=0.000000D+00 E= 7.083763D+00
MO Center= 5.5D-04, -5.4D-01, 5.1D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.237797 1 Zn gxzzz 107 -2.904942 1 Zn gxxxz
109 -1.996917 1 Zn gxxyz 112 -1.391123 1 Zn gxyyz
118 0.558092 1 Zn gyzzz 99 -0.508981 1 Zn gxzzz
92 0.434142 1 Zn gxxxz 94 0.304230 1 Zn gxxyz
97 0.201381 1 Zn gxyyz 32 0.112495 1 Zn dxz
Vector 141 Occ=0.000000D+00 E= 7.086540D+00
MO Center= 4.6D-04, -5.4D-01, -3.6D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.328786 1 Zn gxxyy 110 3.308692 1 Zn gxxzz
117 -1.219384 1 Zn gyyzz 105 -1.112293 1 Zn gxxxx
95 -0.478157 1 Zn gxxzz 93 -0.474912 1 Zn gxxyy
4 -0.460778 1 Zn s 119 -0.293036 1 Zn gzzzz
115 -0.262733 1 Zn gyyyy 48 -0.250384 1 Zn dxx
Vector 142 Occ=0.000000D+00 E= 7.102503D+00
MO Center= 3.5D-04, -5.4D-01, 1.0D-08, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.928671 1 Zn gxxyy 110 -3.442332 1 Zn gxxzz
119 0.804530 1 Zn gzzzz 95 0.656631 1 Zn gxxzz
4 -0.482785 1 Zn s 93 -0.459923 1 Zn gxxyy
115 -0.375470 1 Zn gyyyy 117 -0.315929 1 Zn gyyzz
3 -0.308549 1 Zn s 6 0.298988 1 Zn s
Vector 143 Occ=0.000000D+00 E= 7.128285D+00
MO Center= 5.3D-04, -5.4D-01, -1.2D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.375661 1 Zn gxyzz 106 -3.487354 1 Zn gxxxy
111 1.647856 1 Zn gxyyy 98 -0.702844 1 Zn gxyzz
49 -0.651020 1 Zn dxy 91 0.491262 1 Zn gxxxy
162 0.438273 3 S s 125 -0.425644 2 S s
15 -0.407905 1 Zn px 31 0.388388 1 Zn dxy
Vector 144 Occ=0.000000D+00 E= 8.014118D+00
MO Center= 1.8D-05, -5.8D-01, -2.8D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.211379 1 Zn s 3 27.084122 1 Zn s
6 -24.197582 1 Zn s 48 19.923407 1 Zn dxx
51 19.735827 1 Zn dyy 53 19.630259 1 Zn dzz
110 -17.373673 1 Zn gxxzz 117 -17.338443 1 Zn gyyzz
108 -17.221975 1 Zn gxxyy 39 -11.755284 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.198722D+01
MO Center= -1.4D+00, 5.0D-01, -7.1D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.808591 2 S s 125 3.308727 2 S s
122 -2.978009 2 S s 145 -2.247632 2 S dxx
148 -2.241024 2 S dyy 150 -2.237941 2 S dzz
161 -1.795357 3 S s 123 1.679166 2 S s
156 -1.618477 2 S dzz 154 -1.603422 2 S dyy
Vector 146 Occ=0.000000D+00 E= 1.204564D+01
MO Center= 1.4D+00, 5.0D-01, -1.9D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.824878 3 S s 162 3.513207 3 S s
159 -2.978885 3 S s 182 -2.263978 3 S dxx
185 -2.261715 3 S dyy 187 -2.256317 3 S dzz
124 1.837428 2 S s 160 1.659218 3 S s
193 -1.664540 3 S dzz 191 -1.644327 3 S dyy
Vector 147 Occ=0.000000D+00 E= 1.542085D+01
MO Center= -8.5D-04, -6.5D-01, -3.9D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.849092 1 Zn pz 23 4.125431 1 Zn pz
77 -3.361461 1 Zn fyyz 79 -3.370016 1 Zn fzzz
72 -3.274558 1 Zn fxxz 109 2.816922 1 Zn gxxyz
116 2.815493 1 Zn gyyyz 118 2.814910 1 Zn gyzzz
40 2.554215 1 Zn dyz 17 2.518742 1 Zn pz
Vector 148 Occ=0.000000D+00 E= 1.543465D+01
MO Center= -1.5D-04, -6.3D-01, -4.5D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.243257 1 Zn py 22 2.763783 1 Zn py
78 -2.269635 1 Zn fyzz 76 -2.257497 1 Zn fyyy
71 -2.176800 1 Zn fxxy 16 1.681628 1 Zn py
115 1.643267 1 Zn gyyyy 39 1.492889 1 Zn dyy
110 -1.495672 1 Zn gxxzz 81 -1.487602 1 Zn fxxy
Vector 149 Occ=0.000000D+00 E= 1.544379D+01
MO Center= -3.0D-02, -5.3D-01, -1.9D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.994553 1 Zn gxxxz 112 2.994146 1 Zn gxyyz
114 2.992409 1 Zn gxzzz 38 2.751939 1 Zn dxz
92 -1.834471 1 Zn gxxxz 97 -1.835116 1 Zn gxyyz
99 -1.843148 1 Zn gxzzz 32 -1.567064 1 Zn dxz
14 1.194269 1 Zn pz 23 1.018626 1 Zn pz
Vector 150 Occ=0.000000D+00 E= 1.546226D+01
MO Center= 3.0D-02, -4.3D-01, 5.8D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.552640 1 Zn pz 23 11.558137 1 Zn pz
72 -9.421341 1 Zn fxxz 77 -9.382997 1 Zn fyyz
79 -9.361312 1 Zn fzzz 17 6.995337 1 Zn pz
82 -6.122737 1 Zn fxxz 87 -6.134654 1 Zn fyyz
89 -6.140762 1 Zn fzzz 20 4.852131 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.548816D+01
MO Center= -6.6D-03, -5.3D-01, -8.4D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.950599 1 Zn gyyzz 105 -1.624231 1 Zn gxxxx
36 -1.571642 1 Zn dxx 119 1.249168 1 Zn gzzzz
41 1.142314 1 Zn dzz 7 1.123856 1 Zn s
90 1.072671 1 Zn gxxxx 102 -0.994832 1 Zn gyyzz
108 -0.917710 1 Zn gxxyy 30 0.830814 1 Zn dxx
Vector 152 Occ=0.000000D+00 E= 1.549888D+01
MO Center= -5.3D-02, -5.4D-01, -8.5D-09, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.978438 1 Zn gxxxy 111 2.979063 1 Zn gxyyy
113 2.979760 1 Zn gxyzz 37 2.849520 1 Zn dxy
13 2.420788 1 Zn py 22 2.072280 1 Zn py
91 -1.787669 1 Zn gxxxy 96 -1.786703 1 Zn gxyyy
98 -1.792777 1 Zn gxyzz 31 -1.695802 1 Zn dxy
Vector 153 Occ=0.000000D+00 E= 1.550867D+01
MO Center= 5.1D-02, -4.7D-01, 1.3D-07, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.607781 1 Zn py 22 11.651289 1 Zn py
76 -9.513037 1 Zn fyyy 78 -9.485598 1 Zn fyzz
71 -9.213790 1 Zn fxxy 16 6.996858 1 Zn py
81 -6.173365 1 Zn fxxy 86 -6.099355 1 Zn fyyy
88 -6.112225 1 Zn fyzz 19 4.792782 1 Zn py
Vector 154 Occ=0.000000D+00 E= 1.555883D+01
MO Center= -9.9D-03, -5.0D-01, 2.2D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 13.866766 1 Zn px 21 11.884294 1 Zn px
75 -10.020514 1 Zn fxzz 70 -9.556984 1 Zn fxxx
73 -9.525486 1 Zn fxyy 15 7.129406 1 Zn px
80 -6.222722 1 Zn fxxx 83 -6.234546 1 Zn fxyy
85 -6.075282 1 Zn fxzz 18 4.863112 1 Zn px
Vector 155 Occ=0.000000D+00 E= 1.559871D+01
MO Center= -1.2D-04, -5.4D-01, 8.7D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.693778 1 Zn fyyz 77 -1.498280 1 Zn fyyz
62 -0.773204 1 Zn fxxz 87 0.675179 1 Zn fyyz
69 -0.635281 1 Zn fzzz 72 0.502979 1 Zn fxxz
79 0.424023 1 Zn fzzz 82 -0.149639 1 Zn fxxz
89 -0.118457 1 Zn fzzz 14 -0.078847 1 Zn pz
Vector 156 Occ=0.000000D+00 E= 1.560357D+01
MO Center= -1.2D-04, -5.4D-01, 2.0D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.514452 1 Zn fyzz 78 -1.745800 1 Zn fyzz
66 -0.941548 1 Zn fyyy 88 0.436759 1 Zn fyzz
71 -0.426930 1 Zn fxxy 13 0.397146 1 Zn py
86 -0.397326 1 Zn fyyy 22 0.349714 1 Zn py
76 0.255024 1 Zn fyyy 61 0.236779 1 Zn fxxy
Vector 157 Occ=0.000000D+00 E= 1.563537D+01
MO Center= 1.6D-02, -5.1D-01, 1.3D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.718095 1 Zn gxxyy 110 7.722100 1 Zn gxxzz
117 7.651274 1 Zn gyyzz 6 7.289624 1 Zn s
4 -4.869577 1 Zn s 30 -3.983128 1 Zn dxx
33 -3.941854 1 Zn dyy 35 -3.941876 1 Zn dzz
105 3.894873 1 Zn gxxxx 115 3.825286 1 Zn gyyyy
Vector 158 Occ=0.000000D+00 E= 1.564383D+01
MO Center= -2.7D-03, -5.5D-01, 2.0D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.197406 1 Zn fxyz 74 -2.481557 1 Zn fxyz
84 1.113873 1 Zn fxyz 62 0.356943 1 Zn fxxz
38 0.353705 1 Zn dxz 112 0.344347 1 Zn gxyyz
107 0.334300 1 Zn gxxxz 114 0.328616 1 Zn gxzzz
32 -0.233857 1 Zn dxz 99 -0.195008 1 Zn gxzzz
Vector 159 Occ=0.000000D+00 E= 1.564562D+01
MO Center= 3.4D-03, -5.4D-01, -3.4D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.558565 1 Zn fxxz 72 -1.376453 1 Zn fxxz
69 -0.877459 1 Zn fzzz 82 0.740492 1 Zn fxxz
79 0.654921 1 Zn fzzz 64 -0.605021 1 Zn fxyz
74 0.357593 1 Zn fxyz 109 0.214096 1 Zn gxxyz
40 0.211225 1 Zn dyz 116 0.200229 1 Zn gyyyz
Vector 160 Occ=0.000000D+00 E= 1.567188D+01
MO Center= 4.2D-04, -5.5D-01, 1.2D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.526108 1 Zn fxyy 73 -1.497281 1 Zn fxyy
60 -0.930148 1 Zn fxxx 83 0.730585 1 Zn fxyy
70 0.574538 1 Zn fxxx 37 0.269581 1 Zn dxy
65 0.270046 1 Zn fxzz 111 0.257810 1 Zn gxyyy
113 0.247909 1 Zn gxyzz 106 0.245060 1 Zn gxxxy
Vector 161 Occ=0.000000D+00 E= 1.573668D+01
MO Center= 9.8D-04, -5.7D-01, -3.3D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.081478 1 Zn px 21 3.278743 1 Zn px
73 -3.268143 1 Zn fxyy 70 -3.090543 1 Zn fxxx
85 -2.726228 1 Zn fxzz 65 -2.683030 1 Zn fxzz
15 2.424196 1 Zn px 18 1.670937 1 Zn px
80 -1.673100 1 Zn fxxx 83 -1.579142 1 Zn fxyy
Vector 162 Occ=0.000000D+00 E= 1.582468D+01
MO Center= 9.6D-04, -5.6D-01, -1.5D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.410023 1 Zn fxxy 61 -2.552995 1 Zn fxxy
13 -2.521034 1 Zn py 22 -2.025280 1 Zn py
88 1.520097 1 Zn fyzz 16 -1.459868 1 Zn py
86 1.372924 1 Zn fyyy 76 1.325822 1 Zn fyyy
78 1.092152 1 Zn fyzz 19 -1.065153 1 Zn py
Vector 163 Occ=0.000000D+00 E= 1.701966D+01
MO Center= -1.8D+00, 5.1D-01, 1.6D-07, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.374175 2 S pz 128 -1.208193 2 S pz
138 -0.953246 2 S pz 141 0.598720 2 S pz
144 -0.408027 2 S pz 135 0.243227 2 S pz
84 0.115726 1 Zn fxyz 168 -0.098889 3 S pz
72 0.092208 1 Zn fxxz 165 0.087165 3 S pz
Vector 164 Occ=0.000000D+00 E= 1.702376D+01
MO Center= -1.8D+00, 5.1D-01, -1.7D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.194423 2 S py 127 -1.049694 2 S py
137 -0.830988 2 S py 129 0.675163 2 S px
126 -0.593025 2 S px 140 0.527043 2 S py
136 -0.471666 2 S px 7 0.371020 1 Zn s
143 -0.371800 2 S py 139 0.304587 2 S px
Vector 165 Occ=0.000000D+00 E= 1.705839D+01
MO Center= 1.8D+00, 5.1D-01, -3.0D-08, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.374237 3 S pz 165 -1.208213 3 S pz
175 -0.953666 3 S pz 178 0.598686 3 S pz
181 -0.409802 3 S pz 172 0.245366 3 S pz
72 0.104630 1 Zn fxxz 84 -0.099545 1 Zn fxyz
131 0.099446 2 S pz 128 -0.087212 2 S pz
Vector 166 Occ=0.000000D+00 E= 1.707506D+01
MO Center= 1.8D+00, 5.1D-01, 3.0D-08, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.210210 3 S py 164 -1.063639 3 S py
174 -0.843920 3 S py 166 -0.644234 3 S px
163 0.566368 3 S px 177 0.538177 3 S py
7 0.456672 1 Zn s 173 0.448673 3 S px
180 -0.375847 3 S py 176 -0.282845 3 S px
Vector 167 Occ=0.000000D+00 E= 1.726658D+01
MO Center= -1.8D+00, 5.0D-01, 9.0D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.220120 2 S px 126 -1.053370 2 S px
136 -0.958217 2 S px 139 0.903467 2 S px
12 0.836958 1 Zn px 15 0.713966 1 Zn px
130 -0.685237 2 S py 127 0.591902 2 S py
125 0.542451 2 S s 18 0.533628 1 Zn px
Vector 168 Occ=0.000000D+00 E= 1.730010D+01
MO Center= 1.8D+00, 5.0D-01, 3.3D-09, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.236245 3 S px 163 -1.067625 3 S px
173 -0.968836 3 S px 176 0.901664 3 S px
12 0.713441 1 Zn px 167 0.657647 3 S py
15 0.611192 1 Zn px 164 -0.567779 3 S py
162 -0.518320 3 S s 174 -0.516211 3 S py
Vector 169 Occ=0.000000D+00 E= 1.933747D+01
MO Center= -1.2D-04, -5.4D-01, 2.4D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.750628 1 Zn gyyyz 103 -3.319203 1 Zn gyzzz
97 -3.105101 1 Zn gxyyz 116 -2.040634 1 Zn gyyyz
118 1.807072 1 Zn gyzzz 112 1.691198 1 Zn gxyyz
94 -1.296258 1 Zn gxxyz 109 0.706025 1 Zn gxxyz
92 0.606938 1 Zn gxxxz 99 0.427313 1 Zn gxzzz
Vector 170 Occ=0.000000D+00 E= 1.933755D+01
MO Center= -1.0D-04, -5.4D-01, 2.4D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.458255 1 Zn gyyzz 117 -2.953843 1 Zn gyyzz
98 -1.790837 1 Zn gxyzz 100 -1.022085 1 Zn gyyyy
113 0.973750 1 Zn gxyzz 104 -0.879893 1 Zn gzzzz
96 0.873991 1 Zn gxyyy 93 0.688367 1 Zn gxxyy
115 0.564351 1 Zn gyyyy 119 0.487564 1 Zn gzzzz
Vector 171 Occ=0.000000D+00 E= 1.933905D+01
MO Center= 1.8D-04, -5.4D-01, 4.2D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.023919 1 Zn gxyyz 112 -4.369135 1 Zn gxyyz
92 -1.876572 1 Zn gxxxz 101 1.468093 1 Zn gyyyz
103 -1.173757 1 Zn gyzzz 107 1.019333 1 Zn gxxxz
94 -0.883277 1 Zn gxxyz 99 -0.796607 1 Zn gxzzz
116 -0.798602 1 Zn gyyyz 118 0.639169 1 Zn gyzzz
Vector 172 Occ=0.000000D+00 E= 1.933986D+01
MO Center= 1.7D-04, -5.4D-01, 5.4D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 6.766413 1 Zn gxyzz 113 -3.679359 1 Zn gxyzz
96 -3.329720 1 Zn gxyyy 111 1.817424 1 Zn gxyyy
102 1.411077 1 Zn gyyzz 91 1.070672 1 Zn gxxxy
117 -0.762772 1 Zn gyyzz 106 -0.578408 1 Zn gxxxy
93 0.280490 1 Zn gxxyy 100 -0.281223 1 Zn gyyyy
Vector 173 Occ=0.000000D+00 E= 1.934486D+01
MO Center= 5.7D-04, -5.4D-01, 6.8D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.644197 1 Zn gxxyz 109 -3.627457 1 Zn gxxyz
99 -2.531292 1 Zn gxzzz 92 2.188634 1 Zn gxxxz
103 -1.696637 1 Zn gyzzz 114 1.371537 1 Zn gxzzz
107 -1.200264 1 Zn gxxxz 97 1.049825 1 Zn gxyyz
118 0.918317 1 Zn gyzzz 112 -0.580207 1 Zn gxyyz
Vector 174 Occ=0.000000D+00 E= 1.934509D+01
MO Center= -3.3D-04, -5.4D-01, 5.8D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.394999 1 Zn gxxyz 99 3.089486 1 Zn gxzzz
109 -2.945244 1 Zn gxxyz 92 -2.857029 1 Zn gxxxz
114 -1.674016 1 Zn gxzzz 107 1.565893 1 Zn gxxxz
103 -1.233665 1 Zn gyzzz 97 -0.725094 1 Zn gxyyz
118 0.667279 1 Zn gyzzz 101 -0.559788 1 Zn gyyyz
Vector 175 Occ=0.000000D+00 E= 1.934789D+01
MO Center= 1.2D-04, -5.4D-01, -1.1D-08, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.394845 1 Zn gxxzz 93 3.304180 1 Zn gxxyy
110 -2.380614 1 Zn gxxzz 108 -1.792108 1 Zn gxxyy
102 -1.302343 1 Zn gyyzz 90 -1.287660 1 Zn gxxxx
105 0.715911 1 Zn gxxxx 117 0.707701 1 Zn gyyzz
104 -0.515469 1 Zn gzzzz 100 -0.330682 1 Zn gyyyy
Vector 176 Occ=0.000000D+00 E= 1.935760D+01
MO Center= 1.3D-04, -5.4D-01, 1.5D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.765216 1 Zn gxxyy 95 -3.822892 1 Zn gxxzz
108 -2.572745 1 Zn gxxyy 110 2.133477 1 Zn gxxzz
104 0.769705 1 Zn gzzzz 102 -0.747913 1 Zn gyyzz
100 -0.658800 1 Zn gyyyy 117 0.454922 1 Zn gyyzz
119 -0.392649 1 Zn gzzzz 115 0.378124 1 Zn gyyyy
Vector 177 Occ=0.000000D+00 E= 1.937446D+01
MO Center= 1.2D-04, -5.4D-01, -1.1D-09, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.157334 1 Zn gxyzz 91 -3.959832 1 Zn gxxxy
113 -2.794576 1 Zn gxyzz 96 2.222882 1 Zn gxyyy
106 2.211665 1 Zn gxxxy 111 -1.183251 1 Zn gxyyy
15 0.269217 1 Zn px 49 0.254553 1 Zn dxy
12 0.245910 1 Zn px 85 -0.237223 1 Zn fxzz
Vector 178 Occ=0.000000D+00 E= 3.487842D+01
MO Center= -1.2D-05, -5.4D-01, 1.5D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073322 1 Zn pz 72 -4.079961 1 Zn fxxz
77 -4.081257 1 Zn fyyz 79 -4.082059 1 Zn fzzz
62 -3.744076 1 Zn fxxz 67 -3.743567 1 Zn fyyz
69 -3.743267 1 Zn fzzz 23 2.947243 1 Zn pz
11 1.761022 1 Zn pz 17 1.752991 1 Zn pz
Vector 179 Occ=0.000000D+00 E= 3.494928D+01
MO Center= -3.6D-05, -5.4D-01, -1.9D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.169053 1 Zn py 71 -4.194658 1 Zn fxxy
76 -4.141370 1 Zn fyyy 78 -4.136707 1 Zn fyzz
68 -3.756155 1 Zn fyzz 61 -3.737309 1 Zn fxxy
66 -3.754690 1 Zn fyyy 22 3.021171 1 Zn py
16 1.804729 1 Zn py 10 1.768655 1 Zn py
Vector 180 Occ=0.000000D+00 E= 3.503439D+01
MO Center= 8.1D-06, -5.4D-01, -3.9D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.315400 1 Zn px 70 -4.242911 1 Zn fxxx
73 -4.247715 1 Zn fxyy 75 -4.189857 1 Zn fxzz
60 -3.757725 1 Zn fxxx 65 -3.774959 1 Zn fxzz
63 -3.755965 1 Zn fxyy 21 3.091797 1 Zn px
15 1.937204 1 Zn px 9 1.779051 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134220D+01
MO Center= 6.7D-06, -5.4D-01, 5.2D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.580536 1 Zn dyz 34 -17.197577 1 Zn dyz
94 14.587219 1 Zn gxxyz 101 14.589162 1 Zn gyyyz
103 14.589563 1 Zn gyzzz 109 10.807347 1 Zn gxxyz
116 10.804587 1 Zn gyyyz 118 10.804113 1 Zn gyzzz
40 -9.543011 1 Zn dyz 44 -0.602133 1 Zn dxz
Vector 182 Occ=0.000000D+00 E= 4.134719D+01
MO Center= 1.4D-05, -5.4D-01, -4.1D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 12.265885 1 Zn dyy 47 -9.963316 1 Zn dzz
33 -9.356243 1 Zn dyy 95 -7.913567 1 Zn gxxzz
100 7.925996 1 Zn gyyyy 35 7.591203 1 Zn dzz
93 6.449214 1 Zn gxxyy 104 -6.438341 1 Zn gzzzz
110 -5.860171 1 Zn gxxzz 115 5.876473 1 Zn gyyyy
Vector 183 Occ=0.000000D+00 E= 4.135086D+01
MO Center= 1.5D-05, -5.4D-01, 1.5D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.576367 1 Zn dxz 32 -17.221642 1 Zn dxz
92 14.588733 1 Zn gxxxz 97 14.588690 1 Zn gxyyz
99 14.591184 1 Zn gxzzz 107 10.818314 1 Zn gxxxz
112 10.818361 1 Zn gxyyz 114 10.814946 1 Zn gxzzz
38 -9.522160 1 Zn dxz 46 0.602246 1 Zn dyz
Vector 184 Occ=0.000000D+00 E= 4.136910D+01
MO Center= 8.6D-06, -5.4D-01, 3.8D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 12.786243 1 Zn dxx 30 -9.776209 1 Zn dxx
47 -8.381726 1 Zn dzz 90 8.260195 1 Zn gxxxx
102 -8.271098 1 Zn gyyzz 35 6.431171 1 Zn dzz
105 6.140438 1 Zn gxxxx 117 -6.148872 1 Zn gyyzz
93 5.416892 1 Zn gxxyy 104 -5.426408 1 Zn gzzzz
Vector 185 Occ=0.000000D+00 E= 4.137403D+01
MO Center= 2.6D-05, -5.4D-01, -7.2D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.483292 1 Zn dxy 31 -17.245380 1 Zn dxy
91 14.538823 1 Zn gxxxy 96 14.542377 1 Zn gxyyy
98 14.545892 1 Zn gxyzz 106 10.824841 1 Zn gxxxy
111 10.819481 1 Zn gxyyy 113 10.814457 1 Zn gxyzz
37 -9.416464 1 Zn dxy 42 -1.134717 1 Zn dxx
Vector 186 Occ=0.000000D+00 E= 4.674024D+01
MO Center= 1.3D-06, -5.4D-01, 1.9D-11, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.964678 1 Zn gxxyy 110 27.978868 1 Zn gxxzz
117 27.971269 1 Zn gyyzz 30 -21.142141 1 Zn dxx
33 -21.137039 1 Zn dyy 35 -21.149724 1 Zn dzz
93 20.626445 1 Zn gxxyy 95 20.629298 1 Zn gxxzz
102 20.628497 1 Zn gyyzz 6 17.215121 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430858D+01
MO Center= 8.6D-06, -5.4D-01, 2.1D-10, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.962175 1 Zn s 30 -26.459756 1 Zn dxx
33 -26.437071 1 Zn dyy 35 -26.429285 1 Zn dzz
108 25.716728 1 Zn gxxyy 110 25.713560 1 Zn gxxzz
117 25.703017 1 Zn gyyzz 3 20.787332 1 Zn s
6 20.257955 1 Zn s 5 -15.763585 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942464D+02
MO Center= -1.2D+00, 5.1D-01, 4.7D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.775257 2 S s 122 -1.581408 2 S s
120 -1.414855 2 S s 124 1.068491 2 S s
158 -0.805030 3 S s 123 0.786763 2 S s
125 0.744689 2 S s 159 0.716268 3 S s
157 0.641699 3 S s 145 -0.528874 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.942996D+02
MO Center= 1.2D+00, 5.1D-01, 3.5D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.775473 3 S s 159 -1.582578 3 S s
157 -1.414893 3 S s 161 1.072075 3 S s
121 0.805485 2 S s 162 0.801295 3 S s
160 0.782473 3 S s 122 -0.718830 2 S s
120 -0.641798 2 S s 182 -0.533268 3 S dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475259D+02
MO Center= -2.6D-08, -5.4D-01, -7.0D-13, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913462D+01
MO Center= -1.8D+00, 5.1D-01, -3.8D-12, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654160 2 S s 120 0.410952 2 S s
Vector 3 Occ=1.000000D+00 E=-8.911188D+01
MO Center= 1.8D+00, 5.1D-01, -2.9D-12, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654164 3 S s 157 0.410920 3 S s
Vector 4 Occ=1.000000D+00 E=-4.247471D+01
MO Center= -2.7D-05, -5.4D-01, -5.3D-10, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986421 1 Zn s 3 -0.045179 1 Zn s
4 0.033630 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.745223D+01
MO Center= -1.2D-06, -5.4D-01, 2.7D-08, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998888 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.745186D+01
MO Center= -2.0D-06, -5.4D-01, -2.7D-08, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998891 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.745051D+01
MO Center= 2.4D-05, -5.4D-01, 1.6D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998873 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.217258D+00
MO Center= -1.8D+00, 5.1D-01, -1.3D-09, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.591075 2 S s 122 0.520922 2 S s
121 -0.320519 2 S s 120 -0.119593 2 S s
124 0.027088 2 S s
Vector 9 Occ=1.000000D+00 E=-8.194057D+00
MO Center= 1.8D+00, 5.1D-01, -1.6D-09, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589897 3 S s 159 0.521748 3 S s
158 -0.320622 3 S s 157 -0.119623 3 S s
161 0.027267 3 S s
Vector 10 Occ=1.000000D+00 E=-6.175370D+00
MO Center= -1.8D+00, 5.1D-01, -1.3D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.670541 2 S px 126 0.358217 2 S px
130 -0.225361 2 S py 127 -0.120784 2 S py
136 0.057131 2 S px
Vector 11 Occ=1.000000D+00 E=-6.173995D+00
MO Center= -1.8D+00, 5.1D-01, 2.7D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.670925 2 S py 127 0.357981 2 S py
129 0.225863 2 S px 126 0.120126 2 S px
137 0.056220 2 S py
Vector 12 Occ=1.000000D+00 E=-6.172709D+00
MO Center= -1.8D+00, 5.1D-01, -1.3D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707895 2 S pz 128 0.377752 2 S pz
138 0.059059 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.164540D+00
MO Center= 1.8D+00, 5.1D-01, -2.8D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.537381 3 S py 166 -0.459430 3 S px
164 0.287498 3 S py 163 -0.245792 3 S px
174 0.045415 3 S py 173 -0.039185 3 S px
Vector 14 Occ=1.000000D+00 E=-6.150974D+00
MO Center= 1.8D+00, 5.1D-01, 4.3D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.537430 3 S px 167 0.459592 3 S py
163 0.287471 3 S px 164 0.245838 3 S py
173 0.045964 3 S px 174 0.038933 3 S py
Vector 15 Occ=1.000000D+00 E=-6.146945D+00
MO Center= 1.8D+00, 5.1D-01, -1.8D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707597 3 S pz 165 0.378131 3 S pz
175 0.058911 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.109059D+00
MO Center= -5.1D-04, -5.5D-01, -1.2D-08, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621141 1 Zn s 4 0.314656 1 Zn s
5 -0.146381 1 Zn s 30 0.145999 1 Zn dxx
33 0.146539 1 Zn dyy 35 0.145659 1 Zn dzz
6 0.087748 1 Zn s 48 0.069304 1 Zn dxx
51 0.068798 1 Zn dyy 53 0.068582 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.501433D+00
MO Center= -3.9D-04, -5.4D-01, 1.1D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.982135 1 Zn py 12 -0.072009 1 Zn px
19 -0.027243 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.498684D+00
MO Center= -2.1D-04, -5.4D-01, -1.1D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984855 1 Zn pz 20 -0.026544 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.498023D+00
MO Center= 3.6D-04, -5.4D-01, -6.2D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.983079 1 Zn px 13 0.071917 1 Zn py
18 -0.027558 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.361763D-01
MO Center= 1.3D+00, 3.5D-01, 2.9D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.641873 3 S s 160 -0.329755 3 S s
162 0.258543 3 S s 159 -0.203622 3 S s
124 0.180799 2 S s 31 0.178056 1 Zn dxy
30 0.171766 1 Zn dxx 35 -0.126472 1 Zn dzz
4 -0.095817 1 Zn s 123 -0.094257 2 S s
Vector 21 Occ=1.000000D+00 E=-9.101639D-01
MO Center= -1.2D+00, 3.3D-01, 1.7D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.616888 2 S s 31 -0.428662 1 Zn dxy
123 -0.319178 2 S s 125 0.262235 2 S s
161 -0.210703 3 S s 122 -0.202581 2 S s
30 0.118390 1 Zn dxx 160 0.107202 3 S s
121 0.093266 2 S s 162 -0.085859 3 S s
Vector 22 Occ=1.000000D+00 E=-7.826011D-01
MO Center= -1.2D-02, -5.0D-01, -1.2D-07, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.923590 1 Zn dyy 30 -0.528718 1 Zn dxx
35 -0.384828 1 Zn dzz 31 0.292054 1 Zn dxy
51 0.126914 1 Zn dyy 48 -0.075038 1 Zn dxx
124 0.074644 2 S s 53 -0.043704 1 Zn dzz
49 0.037352 1 Zn dxy 123 -0.036795 2 S s
Vector 23 Occ=1.000000D+00 E=-7.801020D-01
MO Center= -6.7D-04, -5.3D-01, 7.1D-08, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.651534 1 Zn dyz 52 0.211010 1 Zn dyz
46 0.035325 1 Zn dyz
Vector 24 Occ=1.000000D+00 E=-7.770356D-01
MO Center= -1.5D-03, -5.3D-01, -2.6D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.635466 1 Zn dxz 50 0.222909 1 Zn dxz
44 0.034792 1 Zn dxz 178 0.033451 3 S pz
141 -0.032800 2 S pz
Vector 25 Occ=1.000000D+00 E=-7.746167D-01
MO Center= 1.3D-01, -4.3D-01, 1.9D-06, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.395726 1 Zn dxy 30 0.398516 1 Zn dxx
35 -0.281801 1 Zn dzz 161 -0.189604 3 S s
49 0.186093 1 Zn dxy 33 -0.122917 1 Zn dyy
160 0.093689 3 S s 124 0.089803 2 S s
162 -0.079085 3 S s 176 -0.061080 3 S px
Vector 26 Occ=1.000000D+00 E=-7.740553D-01
MO Center= -1.6D-01, -4.3D-01, 5.1D-07, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.809204 1 Zn dzz 30 -0.617274 1 Zn dxx
31 0.613358 1 Zn dxy 124 0.189003 2 S s
33 -0.174303 1 Zn dyy 53 0.111792 1 Zn dzz
123 -0.094868 2 S s 125 0.082798 2 S s
49 0.080090 1 Zn dxy 48 -0.073742 1 Zn dxx
Vector 27 Occ=1.000000D+00 E=-5.889832D-01
MO Center= -1.1D-01, 2.9D-01, -3.3D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.339104 1 Zn s 176 0.299949 3 S px
139 -0.265518 2 S px 3 0.180732 1 Zn s
35 -0.166009 1 Zn dzz 140 0.165144 2 S py
124 0.163931 2 S s 125 0.163136 2 S s
173 0.152444 3 S px 161 0.151511 3 S s
Vector 28 Occ=1.000000D+00 E=-5.324251D-01
MO Center= 1.6D+00, 4.1D-01, 1.2D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.568537 3 S py 174 0.277435 3 S py
180 0.228734 3 S py 167 -0.190370 3 S py
176 -0.132780 3 S px 33 -0.111575 1 Zn dyy
164 -0.100211 3 S py 30 0.091714 1 Zn dxx
4 0.087988 1 Zn s 139 0.082122 2 S px
Vector 29 Occ=1.000000D+00 E=-5.193771D-01
MO Center= 6.8D-02, 3.5D-01, -2.3D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.422765 3 S px 140 -0.311608 2 S py
31 0.296183 1 Zn dxy 139 0.225727 2 S px
173 0.207039 3 S px 137 -0.158028 2 S py
179 0.151544 3 S px 166 -0.142215 3 S px
143 -0.126123 2 S py 136 0.115795 2 S px
Vector 30 Occ=1.000000D+00 E=-4.792217D-01
MO Center= 4.3D-01, 3.8D-01, 2.1D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.444912 3 S pz 141 0.326654 2 S pz
181 0.223258 3 S pz 175 0.215435 3 S pz
144 0.172696 2 S pz 138 0.160291 2 S pz
168 -0.149048 3 S pz 34 -0.145643 1 Zn dyz
131 -0.110893 2 S pz 17 0.106631 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.234840D-01
MO Center= -4.3D-01, 4.6D-01, 1.5D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.469125 2 S pz 178 -0.376035 3 S pz
144 0.262415 2 S pz 32 0.259874 1 Zn dxz
138 0.228345 2 S pz 181 -0.198732 3 S pz
175 -0.181411 3 S pz 131 -0.156893 2 S pz
168 0.124526 3 S pz 128 -0.083203 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.109946D-01
MO Center= -1.5D+00, 3.9D-01, -1.9D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.397639 2 S py 139 0.389025 2 S px
143 0.238865 2 S py 142 0.220084 2 S px
31 0.212581 1 Zn dxy 136 0.193566 2 S px
137 0.191839 2 S py 176 0.155417 3 S px
129 -0.132682 2 S px 130 -0.133055 2 S py
Vector 33 Occ=0.000000D+00 E=-2.992289D-01
MO Center= -3.2D-02, -8.4D-01, -1.3D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.427205 1 Zn s 140 -0.245702 2 S py
16 0.223156 1 Zn py 177 -0.216624 3 S py
143 -0.206551 2 S py 30 -0.202689 1 Zn dxx
19 0.188506 1 Zn py 180 -0.173215 3 S py
25 0.165696 1 Zn py 176 -0.147326 3 S px
Vector 34 Occ=0.000000D+00 E=-2.040953D-01
MO Center= -3.9D-02, -4.8D-01, 3.4D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.627445 1 Zn pz 17 0.402094 1 Zn pz
20 0.336721 1 Zn pz 144 -0.248182 2 S pz
141 -0.219655 2 S pz 181 -0.220559 3 S pz
178 -0.212412 3 S pz 153 0.114255 2 S dxz
190 -0.107972 3 S dxz 138 -0.101365 2 S pz
Vector 35 Occ=0.000000D+00 E=-1.446607D-01
MO Center= -3.9D-01, 6.0D-01, 8.7D-07, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.998561 1 Zn s 25 0.765908 1 Zn py
8 0.509866 1 Zn s 125 -0.274970 2 S s
124 -0.260118 2 S s 169 -0.218122 3 S s
161 -0.212954 3 S s 16 0.179364 1 Zn py
28 0.175861 1 Zn py 162 -0.162908 3 S s
Vector 36 Occ=0.000000D+00 E=-1.275142D-01
MO Center= 2.2D-01, -6.4D-01, -1.9D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.900827 1 Zn px 27 0.437580 1 Zn px
7 0.336854 1 Zn s 169 -0.317065 3 S s
162 -0.312948 3 S s 125 0.280375 2 S s
55 -0.258275 1 Zn dxy 161 -0.240927 3 S s
143 -0.189417 2 S py 25 0.174094 1 Zn py
Vector 37 Occ=0.000000D+00 E=-1.188380D-01
MO Center= 7.8D-03, -1.1D+00, -6.4D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.101618 1 Zn s 132 -1.874120 2 S s
169 -1.763390 3 S s 25 1.201220 1 Zn py
4 -0.692931 1 Zn s 8 -0.681375 1 Zn s
133 -0.678473 2 S px 170 0.590352 3 S px
142 -0.434474 2 S px 179 0.431353 3 S px
Vector 38 Occ=0.000000D+00 E=-9.204135D-02
MO Center= -3.0D-01, -6.8D-03, -2.1D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.808701 1 Zn pz 135 0.392129 2 S pz
26 -0.303320 1 Zn pz 172 0.203350 3 S pz
17 -0.196994 1 Zn pz 58 -0.180084 1 Zn dyz
20 -0.163158 1 Zn pz 153 -0.105628 2 S dxz
141 -0.097141 2 S pz 190 0.088717 3 S dxz
Vector 39 Occ=0.000000D+00 E=-9.090405D-02
MO Center= -5.3D-02, 4.1D-01, 2.2D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.823962 1 Zn s 169 -1.496325 3 S s
132 -1.483494 2 S s 25 1.201429 1 Zn py
170 0.676965 3 S px 133 -0.652269 2 S px
28 -0.641618 1 Zn py 16 0.243422 1 Zn py
179 0.244616 3 S px 142 -0.218936 2 S px
Vector 40 Occ=0.000000D+00 E=-6.942804D-02
MO Center= -1.9D+00, 6.6D-01, 2.1D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.703370 1 Zn s 132 -1.458200 2 S s
169 -1.256719 3 S s 25 0.927273 1 Zn py
133 0.674735 2 S px 134 -0.591646 2 S py
8 -0.548656 1 Zn s 57 -0.550861 1 Zn dyy
54 -0.452761 1 Zn dxx 24 -0.396754 1 Zn px
Vector 41 Occ=0.000000D+00 E=-6.430133D-02
MO Center= 1.3D+00, -1.9D-01, -9.2D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.742685 3 S s 7 2.572861 1 Zn s
24 2.108620 1 Zn px 25 0.668091 1 Zn py
27 -0.555145 1 Zn px 180 0.475196 3 S py
132 0.457037 2 S s 179 0.402616 3 S px
57 -0.330214 1 Zn dyy 55 -0.326814 1 Zn dxy
Vector 42 Occ=0.000000D+00 E=-6.265475D-02
MO Center= 3.9D-01, 4.8D-01, -5.7D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -2.037951 2 S s 7 1.987802 1 Zn s
24 -1.589443 1 Zn px 171 -1.282389 3 S py
134 1.264729 2 S py 170 -0.746545 3 S px
169 0.682672 3 S s 133 -0.618437 2 S px
27 0.514789 1 Zn px 25 0.461944 1 Zn py
Vector 43 Occ=0.000000D+00 E=-5.663489D-02
MO Center= -5.7D-02, 3.8D-01, 1.9D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.544270 2 S pz 172 -1.038008 3 S pz
144 -0.610460 2 S pz 181 0.368725 3 S pz
29 -0.266034 1 Zn pz 58 0.188571 1 Zn dyz
141 -0.166162 2 S pz 56 -0.147287 1 Zn dxz
190 -0.127239 3 S dxz 178 0.117764 3 S pz
Vector 44 Occ=0.000000D+00 E=-5.060763D-02
MO Center= 3.0D-01, -2.5D-01, 5.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.503048 3 S pz 58 1.105592 1 Zn dyz
135 0.964333 2 S pz 29 -0.875963 1 Zn pz
181 -0.747109 3 S pz 144 -0.529710 2 S pz
26 -0.422901 1 Zn pz 17 0.156443 1 Zn pz
192 0.150775 3 S dyz 178 -0.149786 3 S pz
Vector 45 Occ=0.000000D+00 E=-4.875033D-02
MO Center= 1.3D-01, 9.4D-01, -6.4D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -4.633351 2 S s 7 4.561590 1 Zn s
169 -4.289620 3 S s 8 2.115398 1 Zn s
25 1.545533 1 Zn py 170 1.148477 3 S px
133 -1.079365 2 S px 28 1.001412 1 Zn py
54 0.747259 1 Zn dxx 59 0.551975 1 Zn dzz
Vector 46 Occ=0.000000D+00 E=-4.420397D-02
MO Center= -4.3D-03, -1.9D+00, 4.6D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.572904 2 S s 134 -1.205839 2 S py
8 -1.174026 1 Zn s 171 -1.100139 3 S py
28 0.886811 1 Zn py 169 0.806831 3 S s
142 0.540687 2 S px 57 -0.478378 1 Zn dyy
179 -0.457503 3 S px 170 0.431294 3 S px
Vector 47 Occ=0.000000D+00 E=-2.860345D-02
MO Center= 4.3D-02, 7.7D-01, -1.4D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.671086 2 S s 169 -5.158284 3 S s
24 2.783061 1 Zn px 133 2.330636 2 S px
170 2.201765 3 S px 162 0.786789 3 S s
125 -0.672795 2 S s 143 -0.583545 2 S py
171 0.534869 3 S py 7 -0.486321 1 Zn s
Vector 48 Occ=0.000000D+00 E=-1.782064D-02
MO Center= -6.7D-02, -9.2D-01, 7.7D-07, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.970319 3 S s 132 -2.134327 2 S s
27 -2.111114 1 Zn px 24 -1.438282 1 Zn px
7 -1.400214 1 Zn s 133 1.317183 2 S px
171 -1.228300 3 S py 134 0.880913 2 S py
170 0.883776 3 S px 142 -0.625662 2 S px
Vector 49 Occ=0.000000D+00 E=-1.230740D-02
MO Center= -2.6D-02, -7.0D-01, -6.5D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.385780 1 Zn dyz 29 1.218388 1 Zn pz
172 -1.043160 3 S pz 135 -0.924137 2 S pz
56 -0.338138 1 Zn dxz 153 0.237982 2 S dxz
26 0.231017 1 Zn pz 190 -0.217459 3 S dxz
144 -0.141348 2 S pz 181 0.138998 3 S pz
Vector 50 Occ=0.000000D+00 E=-6.848039D-03
MO Center= 1.7D-01, 4.0D-01, 1.9D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.963340 1 Zn s 132 -4.581682 2 S s
8 -3.259321 1 Zn s 169 -3.104501 3 S s
133 -2.221180 2 S px 170 2.168963 3 S px
134 1.968924 2 S py 171 1.589861 3 S py
57 -1.437614 1 Zn dyy 25 1.294736 1 Zn py
Vector 51 Occ=0.000000D+00 E=-3.656238D-03
MO Center= 1.1D-01, -2.4D-01, -1.1D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.246745 1 Zn dxz 144 0.759399 2 S pz
181 -0.756273 3 S pz 155 0.313049 2 S dyz
192 -0.292428 3 S dyz 135 -0.252539 2 S pz
58 0.219950 1 Zn dyz 29 0.184686 1 Zn pz
190 -0.185290 3 S dxz 32 -0.171308 1 Zn dxz
Vector 52 Occ=0.000000D+00 E= 1.135005D-03
MO Center= 3.5D-02, -1.4D+00, 3.3D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.074758 1 Zn s 169 -3.934225 3 S s
132 -3.406074 2 S s 54 -1.259371 1 Zn dxx
28 1.162910 1 Zn py 59 -1.111281 1 Zn dzz
170 0.993806 3 S px 133 -0.962791 2 S px
125 0.830798 2 S s 162 0.805848 3 S s
Vector 53 Occ=0.000000D+00 E= 4.441704D-02
MO Center= -4.7D-03, -1.5D-01, -1.4D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.732140 1 Zn pz 17 -0.863101 1 Zn pz
58 0.749707 1 Zn dyz 20 -0.705788 1 Zn pz
29 -0.667743 1 Zn pz 135 -0.604101 2 S pz
172 -0.591637 3 S pz 14 -0.286925 1 Zn pz
89 0.258156 1 Zn fzzz 87 0.250182 1 Zn fyyz
Vector 54 Occ=0.000000D+00 E= 6.094840D-02
MO Center= 5.1D-01, 4.9D-02, -2.4D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.355833 1 Zn s 169 -8.682940 3 S s
25 4.939994 1 Zn py 132 -4.665626 2 S s
170 3.540189 3 S px 57 2.018454 1 Zn dyy
171 1.955961 3 S py 24 1.895304 1 Zn px
133 -1.829104 2 S px 4 1.329828 1 Zn s
Vector 55 Occ=0.000000D+00 E= 6.668543D-02
MO Center= -4.0D-01, 1.5D-01, 1.9D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.188582 2 S s 24 7.866811 1 Zn px
169 -7.055524 3 S s 133 3.764142 2 S px
134 -2.733463 2 S py 170 2.690620 3 S px
171 2.125839 3 S py 15 -1.050315 1 Zn px
25 -0.942690 1 Zn py 7 -0.931401 1 Zn s
Vector 56 Occ=0.000000D+00 E= 9.276269D-02
MO Center= -1.7D-01, -2.0D-01, -2.8D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -11.522382 2 S s 7 11.049254 1 Zn s
24 -7.568372 1 Zn px 125 -4.164045 2 S s
25 3.338638 1 Zn py 55 -3.252417 1 Zn dxy
142 -2.810987 2 S px 133 -1.599713 2 S px
162 1.504428 3 S s 143 1.491896 2 S py
Vector 57 Occ=0.000000D+00 E= 9.755947D-02
MO Center= 2.9D-01, 1.6D-01, 3.1D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 16.793724 1 Zn s 169 -11.627893 3 S s
25 5.145628 1 Zn py 24 4.788240 1 Zn px
162 -3.996616 3 S s 132 -3.759717 2 S s
179 2.738909 3 S px 55 2.299213 1 Zn dxy
59 -2.023060 1 Zn dzz 170 1.837001 3 S px
Vector 58 Occ=0.000000D+00 E= 1.333352D-01
MO Center= -3.2D-01, 3.0D-01, 2.3D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.665676 1 Zn dxx 169 -2.316507 3 S s
59 1.969234 1 Zn dzz 7 -1.859903 1 Zn s
132 -1.801820 2 S s 57 1.662268 1 Zn dyy
133 -1.360237 2 S px 8 1.242741 1 Zn s
142 1.179794 2 S px 5 1.161479 1 Zn s
Vector 59 Occ=0.000000D+00 E= 1.576403D-01
MO Center= 4.0D-01, 6.3D-01, 1.1D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.957067 3 S s 132 -2.190294 2 S s
170 -2.122129 3 S px 133 -1.659628 2 S px
24 -1.613128 1 Zn px 55 -1.226888 1 Zn dxy
179 1.220773 3 S px 143 -1.006195 2 S py
134 0.958937 2 S py 142 0.897231 2 S px
Vector 60 Occ=0.000000D+00 E= 1.696416D-01
MO Center= -1.1D-01, 4.4D-01, 2.9D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.645489 2 S pz 135 -1.462339 2 S pz
181 -0.847731 3 S pz 172 0.831770 3 S pz
190 -0.720001 3 S dxz 153 -0.697091 2 S dxz
192 0.575955 3 S dyz 141 -0.505781 2 S pz
178 0.298224 3 S pz 56 -0.288785 1 Zn dxz
Vector 61 Occ=0.000000D+00 E= 1.718356D-01
MO Center= 1.5D+00, 4.1D-02, -4.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.662689 2 S s 54 -2.078745 1 Zn dxx
180 1.923465 3 S py 179 -1.828633 3 S px
171 -1.737870 3 S py 170 1.497108 3 S px
24 1.488853 1 Zn px 57 -1.453235 1 Zn dyy
25 -1.201327 1 Zn py 59 -1.163063 1 Zn dzz
Vector 62 Occ=0.000000D+00 E= 1.786600D-01
MO Center= -1.5D+00, -3.7D-02, 3.9D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.868818 3 S s 54 -2.019081 1 Zn dxx
142 2.023193 2 S px 143 1.877510 2 S py
24 -1.698974 1 Zn px 57 -1.655183 1 Zn dyy
133 -1.642037 2 S px 134 -1.582483 2 S py
25 -1.329267 1 Zn py 179 -1.288137 3 S px
Vector 63 Occ=0.000000D+00 E= 1.848213D-01
MO Center= -9.6D-02, 5.5D-01, -5.8D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.918669 2 S pz 135 -1.535001 2 S pz
181 -1.044569 3 S pz 172 0.698713 3 S pz
192 -0.694442 3 S dyz 141 -0.664066 2 S pz
190 0.572389 3 S dxz 153 0.375117 2 S dxz
178 0.370473 3 S pz 155 0.242751 2 S dyz
Vector 64 Occ=0.000000D+00 E= 1.895073D-01
MO Center= 8.1D-01, 5.1D-01, 1.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.527231 3 S pz 172 -2.178377 3 S pz
144 1.543796 2 S pz 135 -1.356068 2 S pz
29 0.816616 1 Zn pz 178 -0.757024 3 S pz
141 -0.435978 2 S pz 155 0.418470 2 S dyz
192 0.379781 3 S dyz 190 0.297550 3 S dxz
Vector 65 Occ=0.000000D+00 E= 2.071548D-01
MO Center= -6.9D-02, 3.9D-01, -1.8D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.592910 1 Zn s 54 -3.744828 1 Zn dxx
57 -3.598328 1 Zn dyy 59 -3.397974 1 Zn dzz
8 -2.821710 1 Zn s 169 -2.567296 3 S s
143 -2.143089 2 S py 180 -2.129964 3 S py
171 2.107268 3 S py 134 1.982866 2 S py
Vector 66 Occ=0.000000D+00 E= 2.137101D-01
MO Center= -5.4D-01, 3.5D-01, -7.5D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.124751 2 S dyz 181 -0.927790 3 S pz
172 0.773812 3 S pz 192 0.729426 3 S dyz
58 -0.498421 1 Zn dyz 135 0.486028 2 S pz
153 0.457768 2 S dxz 144 -0.444299 2 S pz
178 0.332766 3 S pz 26 -0.299549 1 Zn pz
Vector 67 Occ=0.000000D+00 E= 2.483075D-01
MO Center= -1.7D-01, -3.1D-02, 2.9D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.188246 1 Zn s 132 -7.786586 2 S s
125 3.106294 2 S s 25 2.276753 1 Zn py
169 -2.276132 3 S s 133 -2.074343 2 S px
59 -1.938894 1 Zn dzz 24 -1.583575 1 Zn px
134 1.285170 2 S py 170 1.266586 3 S px
Vector 68 Occ=0.000000D+00 E= 2.566508D-01
MO Center= 1.7D-01, 8.1D-02, -1.1D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.170502 3 S s 7 -4.987902 1 Zn s
162 -4.302814 3 S s 125 2.781160 2 S s
132 -2.644561 2 S s 24 -2.444223 1 Zn px
161 1.494450 3 S s 55 -1.393516 1 Zn dxy
188 1.172305 3 S dxx 170 -1.150507 3 S px
Vector 69 Occ=0.000000D+00 E= 2.816885D-01
MO Center= 5.7D-02, 4.6D-01, -8.7D-07, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.865289 1 Zn px 162 -1.854176 3 S s
125 1.730901 2 S s 179 1.729419 3 S px
142 1.670644 2 S px 55 1.422707 1 Zn dxy
132 1.311204 2 S s 170 -1.086667 3 S px
134 -1.036060 2 S py 171 0.966575 3 S py
Vector 70 Occ=0.000000D+00 E= 2.984920D-01
MO Center= -3.4D-01, 6.0D-02, 2.3D-06, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.438353 1 Zn dxz 144 1.418379 2 S pz
181 -0.901429 3 S pz 155 -0.867349 2 S dyz
50 -0.813074 1 Zn dxz 192 0.810499 3 S dyz
153 0.698579 2 S dxz 135 -0.453668 2 S pz
32 0.413870 1 Zn dxz 58 -0.346476 1 Zn dyz
Vector 71 Occ=0.000000D+00 E= 3.051565D-01
MO Center= -1.6D-01, 1.9D-02, -4.0D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.206967 2 S s 162 4.278807 3 S s
7 3.352897 1 Zn s 54 -3.177286 1 Zn dxx
57 -2.710743 1 Zn dyy 169 -1.929829 3 S s
24 1.807074 1 Zn px 59 -1.785892 1 Zn dzz
25 -1.605200 1 Zn py 124 -1.405989 2 S s
Vector 72 Occ=0.000000D+00 E= 3.217924D-01
MO Center= 2.7D-01, 2.0D-01, 8.1D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.482789 1 Zn dyz 181 -1.302384 3 S pz
190 1.084280 3 S dxz 153 -0.929027 2 S dxz
144 -0.777405 2 S pz 52 -0.667729 1 Zn dyz
56 0.554946 1 Zn dxz 172 0.465210 3 S pz
17 0.434764 1 Zn pz 34 0.349937 1 Zn dyz
Vector 73 Occ=0.000000D+00 E= 3.220171D-01
MO Center= 8.8D-02, -1.4D-02, -7.8D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 6.185274 1 Zn px 132 4.805395 2 S s
169 -4.742865 3 S s 162 -4.413237 3 S s
55 4.232717 1 Zn dxy 170 1.941951 3 S px
133 1.877273 2 S px 125 1.377737 2 S s
171 1.215942 3 S py 134 -1.102617 2 S py
Vector 74 Occ=0.000000D+00 E= 3.745823D-01
MO Center= -9.5D-02, 1.6D-02, -8.4D-07, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.238979 2 S s 162 3.244144 3 S s
54 -2.450120 1 Zn dxx 143 -1.980898 2 S py
180 -1.969281 3 S py 57 1.647521 1 Zn dyy
4 1.522283 1 Zn s 5 1.142929 1 Zn s
51 -0.831109 1 Zn dyy 151 -0.820170 2 S dxx
Vector 75 Occ=0.000000D+00 E= 4.875091D-01
MO Center= -2.7D-01, 7.4D-02, -5.3D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.488832 2 S s 162 -6.450463 3 S s
55 3.672514 1 Zn dxy 24 2.971324 1 Zn px
142 2.665956 2 S px 15 2.419815 1 Zn px
179 2.269378 3 S px 18 2.007057 1 Zn px
124 -1.763728 2 S s 161 1.509219 3 S s
Vector 76 Occ=0.000000D+00 E= 4.997066D-01
MO Center= 2.2D-01, 3.1D-01, 7.6D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.695451 3 S s 7 -6.213359 1 Zn s
4 5.964750 1 Zn s 125 5.591266 2 S s
5 5.365074 1 Zn s 59 3.786150 1 Zn dzz
179 -2.589579 3 S px 142 2.178223 2 S px
25 -2.128833 1 Zn py 57 1.954831 1 Zn dyy
Vector 77 Occ=0.000000D+00 E= 5.415383D-01
MO Center= -2.8D-03, -3.8D-01, -4.0D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.746739 1 Zn dyz 58 -1.539219 1 Zn dyz
34 -1.317552 1 Zn dyz 40 0.645026 1 Zn dyz
153 -0.439815 2 S dxz 190 0.428994 3 S dxz
135 0.376657 2 S pz 172 0.378008 3 S pz
116 0.267398 1 Zn gyyyz 118 0.267063 1 Zn gyzzz
Vector 78 Occ=0.000000D+00 E= 5.868211D-01
MO Center= -1.1D-02, -1.5D-01, -2.0D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.100883 1 Zn s 169 -2.567052 3 S s
132 -2.420728 2 S s 51 -1.475447 1 Zn dyy
25 1.433081 1 Zn py 57 1.078557 1 Zn dyy
53 1.033227 1 Zn dzz 4 0.899986 1 Zn s
170 0.815231 3 S px 133 -0.751910 2 S px
Vector 79 Occ=0.000000D+00 E= 5.965737D-01
MO Center= 1.6D-02, -4.7D-01, 8.9D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.914013 1 Zn dxz 56 -1.499736 1 Zn dxz
32 -1.341498 1 Zn dxz 38 0.670352 1 Zn dxz
190 0.576119 3 S dxz 153 0.553977 2 S dxz
192 0.391014 3 S dyz 155 -0.379576 2 S dyz
114 0.276930 1 Zn gxzzz 107 0.271045 1 Zn gxxxz
Vector 80 Occ=0.000000D+00 E= 6.114667D-01
MO Center= -1.8D-02, -4.6D-01, -4.7D-08, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.739860 1 Zn s 54 8.167547 1 Zn dxx
7 -7.740190 1 Zn s 4 7.525151 1 Zn s
57 7.483106 1 Zn dyy 59 6.765955 1 Zn dzz
125 -3.800505 2 S s 162 -3.688749 3 S s
3 2.773814 1 Zn s 6 2.056899 1 Zn s
Vector 81 Occ=0.000000D+00 E= 7.299133D-01
MO Center= 6.8D-03, -5.7D-01, 7.6D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.260289 1 Zn s 169 -5.181464 3 S s
132 -4.771763 2 S s 25 3.097161 1 Zn py
48 -3.057089 1 Zn dxx 162 2.707033 3 S s
125 2.468755 2 S s 59 -2.210639 1 Zn dzz
170 2.140011 3 S px 133 -1.952038 2 S px
Vector 82 Occ=0.000000D+00 E= 7.448205D-01
MO Center= -2.0D-03, -5.5D-01, -7.8D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.575438 1 Zn pz 82 -1.550430 1 Zn fxxz
87 -1.445337 1 Zn fyyz 26 -1.382093 1 Zn pz
89 -1.375202 1 Zn fzzz 20 0.988979 1 Zn pz
14 0.886093 1 Zn pz 52 0.367307 1 Zn dyz
23 -0.354252 1 Zn pz 135 0.341510 2 S pz
Vector 83 Occ=0.000000D+00 E= 7.538948D-01
MO Center= 1.8D-02, -5.6D-01, -1.3D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.779079 1 Zn px 132 3.568093 2 S s
15 -3.294588 1 Zn px 49 -3.267322 1 Zn dxy
169 -2.845051 3 S s 18 -2.405016 1 Zn px
80 1.915128 1 Zn fxxx 83 1.889009 1 Zn fxyy
12 -1.722750 1 Zn px 85 1.712621 1 Zn fxzz
Vector 84 Occ=0.000000D+00 E= 8.119279D-01
MO Center= -5.2D-03, -6.3D-01, 2.3D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.431813 1 Zn dxx 7 3.229315 1 Zn s
4 -2.457333 1 Zn s 5 -2.458450 1 Zn s
57 -2.407381 1 Zn dyy 59 -2.071091 1 Zn dzz
16 -1.377834 1 Zn py 86 1.336832 1 Zn fyyy
88 1.247728 1 Zn fyzz 3 -1.136233 1 Zn s
Vector 85 Occ=0.000000D+00 E= 8.760404D-01
MO Center= 1.1D-02, -2.2D-01, 2.4D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.069056 1 Zn dxy 169 -3.057133 3 S s
132 3.039991 2 S s 24 2.877111 1 Zn px
55 2.499111 1 Zn dxy 162 1.086021 3 S s
31 1.054635 1 Zn dxy 125 -1.036635 2 S s
133 0.955799 2 S px 170 0.960232 3 S px
Vector 86 Occ=0.000000D+00 E= 1.262602D+00
MO Center= -1.2D-01, 5.2D-01, 4.6D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.219684 2 S s 162 -7.636863 3 S s
151 -2.878543 2 S dxx 154 -2.722777 2 S dyy
188 2.697035 3 S dxx 156 -2.670252 2 S dzz
191 2.545534 3 S dyy 193 2.488218 3 S dzz
132 -1.367148 2 S s 55 1.332675 1 Zn dxy
Vector 87 Occ=0.000000D+00 E= 1.293680D+00
MO Center= 1.1D-01, 4.2D-01, -3.6D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.136333 3 S s 125 8.546327 2 S s
188 -2.913289 3 S dxx 191 -2.870731 3 S dyy
193 -2.781498 3 S dzz 151 -2.714336 2 S dxx
154 -2.677529 2 S dyy 156 -2.600397 2 S dzz
4 2.125188 1 Zn s 7 1.888398 1 Zn s
Vector 88 Occ=0.000000D+00 E= 1.364188D+00
MO Center= 4.2D-01, 6.0D-02, -3.7D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.309756 1 Zn fxyy 177 1.010603 3 S py
180 -0.998608 3 S py 174 -0.950640 3 S py
125 -0.936492 2 S s 179 0.783744 3 S px
88 -0.721987 1 Zn fyzz 176 -0.703208 3 S px
171 0.681401 3 S py 173 0.617055 3 S px
Vector 89 Occ=0.000000D+00 E= 1.366903D+00
MO Center= -2.6D-01, -3.6D-01, 6.2D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.078938 1 Zn fyyz 84 1.229921 1 Zn fxyz
82 -1.126231 1 Zn fxxz 141 -0.706712 2 S pz
144 0.685318 2 S pz 138 0.672464 2 S pz
135 -0.386178 2 S pz 89 -0.258512 1 Zn fzzz
56 0.211215 1 Zn dxz 149 -0.200513 2 S dyz
Vector 90 Occ=0.000000D+00 E= 1.369162D+00
MO Center= -2.8D-01, -1.1D-01, 2.8D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.211760 1 Zn fxyz 87 -1.306488 1 Zn fyyz
141 -0.945166 2 S pz 144 0.916456 2 S pz
138 0.896188 2 S pz 178 0.615320 3 S pz
175 -0.589180 3 S pz 181 -0.583502 3 S pz
135 -0.499023 2 S pz 89 0.394279 1 Zn fzzz
Vector 91 Occ=0.000000D+00 E= 1.374318D+00
MO Center= -2.5D-01, -3.3D-01, -1.5D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.165743 1 Zn fyzz 162 1.134630 3 S s
125 0.839103 2 S s 86 -0.710900 1 Zn fyyy
140 -0.613573 2 S py 143 0.613027 2 S py
137 0.587024 2 S py 142 0.520358 2 S px
83 0.478651 1 Zn fxyy 134 -0.407698 2 S py
Vector 92 Occ=0.000000D+00 E= 1.383021D+00
MO Center= 5.0D-01, -2.2D-03, 3.2D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.196660 1 Zn fxxz 181 -1.138660 3 S pz
178 1.131545 3 S pz 175 -1.077149 3 S pz
84 0.789751 1 Zn fxyz 89 -0.773907 1 Zn fzzz
172 0.665156 3 S pz 144 -0.653182 2 S pz
141 0.636874 2 S pz 138 -0.601315 2 S pz
Vector 93 Occ=0.000000D+00 E= 1.485153D+00
MO Center= -1.4D-01, 3.0D-01, 2.0D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.078886 1 Zn s 5 3.584022 1 Zn s
57 2.124773 1 Zn dyy 3 2.014173 1 Zn s
59 1.994670 1 Zn dzz 48 1.973691 1 Zn dxx
54 1.863233 1 Zn dxx 140 1.417540 2 S py
53 1.394227 1 Zn dzz 51 1.308775 1 Zn dyy
Vector 94 Occ=0.000000D+00 E= 1.495953D+00
MO Center= -2.1D-01, -6.0D-02, -4.3D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 10.739770 1 Zn s 5 7.730609 1 Zn s
7 -6.090248 1 Zn s 59 4.863570 1 Zn dzz
54 4.697428 1 Zn dxx 57 4.713764 1 Zn dyy
3 4.524644 1 Zn s 48 3.662013 1 Zn dxx
51 3.436135 1 Zn dyy 53 3.149276 1 Zn dzz
Vector 95 Occ=0.000000D+00 E= 1.510365D+00
MO Center= 3.0D-01, 1.0D-01, -8.6D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.392812 1 Zn s 85 1.892943 1 Zn fxzz
5 1.723159 1 Zn s 7 -1.114520 1 Zn s
57 1.077060 1 Zn dyy 54 1.065228 1 Zn dxx
59 1.067329 1 Zn dzz 3 1.005110 1 Zn s
179 -0.866982 3 S px 176 0.847531 3 S px
Vector 96 Occ=0.000000D+00 E= 1.562941D+00
MO Center= -9.0D-01, 9.7D-02, 2.4D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.538627 1 Zn fxyz 141 1.503568 2 S pz
138 -1.231239 2 S pz 144 -1.064472 2 S pz
82 -0.813549 1 Zn fxxz 135 0.641915 2 S pz
178 -0.446791 3 S pz 147 0.383547 2 S dxz
175 0.369109 3 S pz 89 0.355533 1 Zn fzzz
Vector 97 Occ=0.000000D+00 E= 1.573317D+00
MO Center= 9.4D-01, 9.1D-02, 3.3D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.537329 3 S pz 82 1.449484 1 Zn fxxz
84 1.372054 1 Zn fxyz 175 1.262347 3 S pz
181 1.114119 3 S pz 172 -0.675201 3 S pz
89 -0.627455 1 Zn fzzz 141 -0.432831 2 S pz
138 0.352637 2 S pz 144 0.352106 2 S pz
Vector 98 Occ=0.000000D+00 E= 1.611194D+00
MO Center= -1.4D-01, 1.6D-02, -2.6D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.058682 1 Zn fxyy 140 0.935799 2 S py
177 -0.774510 3 S py 137 -0.736689 2 S py
169 -0.701714 3 S s 143 -0.697296 2 S py
170 0.668030 3 S px 133 0.637035 2 S px
139 0.630659 2 S px 24 0.626353 1 Zn px
Vector 99 Occ=0.000000D+00 E= 1.641041D+00
MO Center= 1.4D-02, -5.6D-02, -1.0D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.001451 1 Zn s 5 8.171959 1 Zn s
7 -6.305730 1 Zn s 54 5.830212 1 Zn dxx
57 5.602865 1 Zn dyy 59 5.430971 1 Zn dzz
3 4.780282 1 Zn s 53 3.720342 1 Zn dzz
51 3.674122 1 Zn dyy 48 3.503206 1 Zn dxx
Vector 100 Occ=0.000000D+00 E= 1.833360D+00
MO Center= 9.6D-02, 1.2D-01, 5.2D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.414993 1 Zn fxzz 49 -1.723274 1 Zn dxy
15 -1.540517 1 Zn px 139 -1.440677 2 S px
176 -1.414429 3 S px 18 -1.142990 1 Zn px
151 -0.870479 2 S dxx 140 0.832186 2 S py
177 -0.817199 3 S py 188 0.784733 3 S dxx
Vector 101 Occ=0.000000D+00 E= 1.877292D+00
MO Center= 1.4D-01, 5.1D-01, 2.0D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -1.131733 3 S dyz 149 1.039046 2 S dyz
184 0.826672 3 S dxz 147 0.774379 2 S dxz
192 0.711135 3 S dyz 155 -0.649292 2 S dyz
190 -0.545556 3 S dxz 84 -0.527535 1 Zn fxyz
153 -0.506624 2 S dxz 56 0.179794 1 Zn dxz
Vector 102 Occ=0.000000D+00 E= 1.900583D+00
MO Center= -4.0D-01, 4.7D-01, -5.6D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.780718 3 S s 81 0.683580 1 Zn fxxy
150 0.675374 2 S dzz 148 -0.637504 2 S dyy
156 -0.636517 2 S dzz 125 0.617264 2 S s
146 -0.603158 2 S dxy 152 0.582867 2 S dxy
189 -0.576466 3 S dxy 185 -0.557062 3 S dyy
Vector 103 Occ=0.000000D+00 E= 1.900944D+00
MO Center= -1.5D-01, 4.6D-01, 6.7D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.279712 2 S dyz 186 1.161932 3 S dyz
155 -0.856302 2 S dyz 192 -0.774674 3 S dyz
147 0.560131 2 S dxz 184 -0.536020 3 S dxz
82 -0.422904 1 Zn fxxz 87 0.387966 1 Zn fyyz
153 -0.356193 2 S dxz 190 0.353086 3 S dxz
Vector 104 Occ=0.000000D+00 E= 1.922659D+00
MO Center= 2.9D-01, 4.2D-01, -2.4D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.203950 1 Zn dxy 85 -1.070122 1 Zn fxzz
139 0.980347 2 S px 15 0.970112 1 Zn px
176 0.906800 3 S px 24 0.857909 1 Zn px
49 0.797468 1 Zn dxy 132 0.798097 2 S s
18 0.736053 1 Zn px 125 0.732499 2 S s
Vector 105 Occ=0.000000D+00 E= 1.960271D+00
MO Center= 3.3D-02, -1.3D-01, -3.6D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.499728 1 Zn s 48 2.323936 1 Zn dxx
81 2.224551 1 Zn fxxy 5 1.555604 1 Zn s
176 1.395717 3 S px 51 1.374617 1 Zn dyy
3 1.359327 1 Zn s 54 1.363093 1 Zn dxx
139 -1.221494 2 S px 53 1.206297 1 Zn dzz
Vector 106 Occ=0.000000D+00 E= 2.001839D+00
MO Center= 6.7D-02, 3.6D-01, -6.7D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.063225 1 Zn fxyy 49 0.925112 1 Zn dxy
37 0.816142 1 Zn dxy 31 -0.716808 1 Zn dxy
191 0.675811 3 S dyy 162 -0.654284 3 S s
154 -0.647920 2 S dyy 182 0.649864 3 S dxx
125 0.641516 2 S s 145 -0.626251 2 S dxx
Vector 107 Occ=0.000000D+00 E= 2.032559D+00
MO Center= -1.5D+00, 4.1D-01, 2.7D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.565170 2 S dxz 153 -1.435908 2 S dxz
84 -1.209690 1 Zn fxyz 149 -0.940669 2 S dyz
155 0.860621 2 S dyz 50 -0.750577 1 Zn dxz
38 -0.611956 1 Zn dxz 32 0.567258 1 Zn dxz
82 0.396051 1 Zn fxxz 186 0.394078 3 S dyz
Vector 108 Occ=0.000000D+00 E= 2.052588D+00
MO Center= 1.5D+00, 4.2D-01, 2.0D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.587531 3 S dxz 190 -1.454086 3 S dxz
186 0.901434 3 S dyz 192 -0.816375 3 S dyz
84 -0.810028 1 Zn fxyz 50 -0.589135 1 Zn dxz
82 -0.571357 1 Zn fxxz 38 -0.555881 1 Zn dxz
40 -0.517870 1 Zn dyz 52 -0.516167 1 Zn dyz
Vector 109 Occ=0.000000D+00 E= 2.071120D+00
MO Center= -6.6D-02, 3.4D-01, -9.4D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.406753 1 Zn s 5 1.484617 1 Zn s
152 -1.223185 2 S dxy 189 1.163646 3 S dxy
33 -1.122771 1 Zn dyy 51 1.048712 1 Zn dyy
146 1.026697 2 S dxy 36 -0.971787 1 Zn dxx
183 -0.975894 3 S dxy 57 0.896948 1 Zn dyy
Vector 110 Occ=0.000000D+00 E= 2.104239D+00
MO Center= 1.1D-02, -5.1D-01, -8.0D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.716511 1 Zn dyz 34 -3.975735 1 Zn dyz
52 2.504475 1 Zn dyz 118 1.519660 1 Zn gyzzz
109 1.507783 1 Zn gxxyz 116 1.515291 1 Zn gyyyz
46 -1.382483 1 Zn dyz 58 -0.961130 1 Zn dyz
26 -0.235739 1 Zn pz 94 0.217173 1 Zn gxxyz
Vector 111 Occ=0.000000D+00 E= 2.129832D+00
MO Center= 1.6D-03, -4.6D-01, -6.6D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.012413 1 Zn s 39 -2.544690 1 Zn dyy
33 2.077608 1 Zn dyy 41 2.058838 1 Zn dzz
35 -1.824194 1 Zn dzz 169 -1.608517 3 S s
132 -1.508784 2 S s 51 -1.454767 1 Zn dyy
53 1.251961 1 Zn dzz 25 1.202338 1 Zn py
Vector 112 Occ=0.000000D+00 E= 2.142865D+00
MO Center= 1.6D-02, -5.6D-01, 5.6D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.784148 1 Zn dxz 32 -4.058614 1 Zn dxz
50 2.701510 1 Zn dxz 114 1.539900 1 Zn gxzzz
107 1.527612 1 Zn gxxxz 112 1.523304 1 Zn gxyyz
44 -1.404037 1 Zn dxz 56 -1.141587 1 Zn dxz
84 0.327929 1 Zn fxyz 97 0.220656 1 Zn gxyyz
Vector 113 Occ=0.000000D+00 E= 2.194401D+00
MO Center= -4.5D-02, -1.1D-01, -1.7D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.294116 1 Zn s 7 2.870670 1 Zn s
48 -2.461934 1 Zn dxx 5 2.038307 1 Zn s
36 -1.700680 1 Zn dxx 81 -1.671179 1 Zn fxxy
132 -1.628969 2 S s 139 1.624292 2 S px
169 -1.616147 3 S s 125 1.606349 2 S s
Vector 114 Occ=0.000000D+00 E= 2.204391D+00
MO Center= -2.4D-02, -2.4D-01, -2.7D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.863881 1 Zn dxy 37 3.525879 1 Zn dxy
31 -3.125820 1 Zn dxy 15 2.692720 1 Zn px
85 -2.268613 1 Zn fxzz 18 2.096299 1 Zn px
24 -1.973796 1 Zn px 125 1.900977 2 S s
162 -1.863527 3 S s 169 1.810950 3 S s
Vector 115 Occ=0.000000D+00 E= 2.317205D+00
MO Center= -2.2D-01, -6.3D-02, -1.1D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.787768 1 Zn dxy 31 -3.323355 1 Zn dxy
132 -2.305379 2 S s 24 -2.251809 1 Zn px
125 -2.236914 2 S s 55 -1.996074 1 Zn dxy
169 1.693566 3 S s 162 1.629477 3 S s
49 1.549687 1 Zn dxy 113 1.284197 1 Zn gxyzz
Vector 116 Occ=0.000000D+00 E= 2.331194D+00
MO Center= 3.0D-01, -5.9D-02, 7.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.905341 1 Zn s 4 -2.988881 1 Zn s
162 -2.346725 3 S s 30 2.204854 1 Zn dxx
169 -1.993114 3 S s 36 -1.893530 1 Zn dxx
125 -1.694633 2 S s 41 1.544415 1 Zn dzz
132 -1.465539 2 S s 5 -1.446188 1 Zn s
Vector 117 Occ=0.000000D+00 E= 3.557178D+00
MO Center= -8.9D-02, 4.5D-01, -1.2D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.425566 2 S s 125 5.310202 2 S s
161 -5.150829 3 S s 162 -5.000663 3 S s
151 -2.481229 2 S dxx 154 -2.469270 2 S dyy
156 -2.458629 2 S dzz 188 2.349092 3 S dxx
191 2.338444 3 S dyy 193 2.324547 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.631567D+00
MO Center= 8.9D-02, 4.6D-01, -3.7D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.202548 3 S s 125 5.920526 2 S s
161 5.440932 3 S s 124 5.170376 2 S s
193 -2.655191 3 S dzz 188 -2.629329 3 S dxx
191 -2.630564 3 S dyy 156 -2.530365 2 S dzz
151 -2.504630 2 S dxx 154 -2.503270 2 S dyy
Vector 119 Occ=0.000000D+00 E= 3.728024D+00
MO Center= -5.1D-04, -5.5D-01, 3.0D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.452030 1 Zn fxxz 77 1.433752 1 Zn fyyz
79 1.409303 1 Zn fzzz 14 -1.221341 1 Zn pz
87 -0.932960 1 Zn fyyz 89 -0.930781 1 Zn fzzz
82 -0.925537 1 Zn fxxz 17 0.537779 1 Zn pz
26 -0.490268 1 Zn pz 23 -0.397650 1 Zn pz
Vector 120 Occ=0.000000D+00 E= 3.815500D+00
MO Center= -8.2D-04, -4.7D-01, -1.2D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.867396 1 Zn s 4 -1.577922 1 Zn s
76 -1.454397 1 Zn fyyy 78 -1.448185 1 Zn fyzz
81 1.273204 1 Zn fxxy 71 -1.222522 1 Zn fxxy
13 1.198056 1 Zn py 3 -1.134569 1 Zn s
54 -0.977498 1 Zn dxx 86 0.954980 1 Zn fyyy
Vector 121 Occ=0.000000D+00 E= 3.937291D+00
MO Center= -8.5D-03, -4.7D-01, -2.0D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.660516 1 Zn fxzz 70 1.370565 1 Zn fxxx
12 -1.338321 1 Zn px 73 1.320354 1 Zn fxyy
124 -1.122308 2 S s 161 1.110909 3 S s
49 -1.087442 1 Zn dxy 83 -1.042525 1 Zn fxyy
80 -1.034158 1 Zn fxxx 85 -0.753231 1 Zn fxzz
Vector 122 Occ=0.000000D+00 E= 4.160733D+00
MO Center= 8.4D-03, -6.1D-01, 8.5D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.489726 1 Zn s 3 14.485212 1 Zn s
48 11.095417 1 Zn dxx 51 10.971131 1 Zn dyy
53 10.908427 1 Zn dzz 6 -10.520856 1 Zn s
5 9.317085 1 Zn s 59 6.050243 1 Zn dzz
57 6.009212 1 Zn dyy 54 5.928867 1 Zn dxx
Vector 123 Occ=0.000000D+00 E= 4.662290D+00
MO Center= -2.8D-04, -5.4D-01, -1.4D-08, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.923598 1 Zn fyyz 87 -1.622123 1 Zn fyyz
72 -0.893181 1 Zn fxxz 79 -0.682336 1 Zn fzzz
82 0.502343 1 Zn fxxz 89 0.388202 1 Zn fzzz
67 0.163563 1 Zn fyyz 155 0.058449 2 S dyz
192 0.057867 3 S dyz 62 -0.050155 1 Zn fxxz
Vector 124 Occ=0.000000D+00 E= 4.672228D+00
MO Center= -2.0D-04, -5.4D-01, -2.1D-08, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.750849 1 Zn fyzz 88 -1.586203 1 Zn fyzz
76 -1.015477 1 Zn fyyy 86 0.539675 1 Zn fyyy
71 0.334720 1 Zn fxxy 81 -0.218221 1 Zn fxxy
68 0.154584 1 Zn fyzz 162 -0.120680 3 S s
125 -0.120062 2 S s 16 0.104631 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.746149D+00
MO Center= -6.2D-03, -5.2D-01, 3.5D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.670148 1 Zn fxyz 84 -2.867556 1 Zn fxyz
72 -0.297956 1 Zn fxxz 64 0.265173 1 Zn fxyz
153 -0.244008 2 S dxz 50 -0.210284 1 Zn dxz
190 -0.202977 3 S dxz 82 0.175809 1 Zn fxxz
56 -0.136487 1 Zn dxz 141 -0.134580 2 S pz
Vector 126 Occ=0.000000D+00 E= 4.750876D+00
MO Center= 5.1D-03, -5.4D-01, 2.0D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.807536 1 Zn fxxz 82 -1.657638 1 Zn fxxz
79 -1.002421 1 Zn fzzz 89 0.687929 1 Zn fzzz
74 0.501152 1 Zn fxyz 84 -0.308021 1 Zn fxyz
190 -0.216793 3 S dxz 153 0.168010 2 S dxz
62 0.159061 1 Zn fxxz 192 -0.156059 3 S dyz
Vector 127 Occ=0.000000D+00 E= 4.794791D+00
MO Center= -1.0D-03, -5.2D-01, -5.3D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.867952 1 Zn fxyy 83 -1.882958 1 Zn fxyy
70 -0.996938 1 Zn fxxx 80 0.621117 1 Zn fxxx
24 -0.283930 1 Zn px 132 -0.268426 2 S s
169 0.269497 3 S s 55 -0.199245 1 Zn dxy
75 0.172932 1 Zn fxzz 63 0.164298 1 Zn fxyy
Vector 128 Occ=0.000000D+00 E= 4.885217D+00
MO Center= -1.2D-03, -5.2D-01, -7.6D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.803705 1 Zn fxzz 85 -2.465485 1 Zn fxzz
49 1.369251 1 Zn dxy 73 -1.126168 1 Zn fxyy
15 1.048807 1 Zn px 70 -0.924433 1 Zn fxxx
125 0.906255 2 S s 162 -0.894828 3 S s
18 0.777142 1 Zn px 139 0.656785 2 S px
Vector 129 Occ=0.000000D+00 E= 5.058438D+00
MO Center= -1.0D-03, -5.0D-01, -2.3D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.232561 1 Zn fxxy 81 -2.561523 1 Zn fxxy
48 -2.171450 1 Zn dxx 4 -1.570211 1 Zn s
3 -1.260537 1 Zn s 51 -1.240982 1 Zn dyy
7 1.223828 1 Zn s 125 1.131809 2 S s
162 1.130902 3 S s 88 1.047102 1 Zn fyzz
Vector 130 Occ=0.000000D+00 E= 6.003388D+00
MO Center= 6.6D-04, -5.3D-01, 1.8D-08, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.372660 1 Zn dyz 40 -4.015199 1 Zn dyz
116 -3.426178 1 Zn gyyyz 118 -3.428017 1 Zn gyzzz
109 -3.356404 1 Zn gxxyz 46 1.700963 1 Zn dyz
52 -1.449552 1 Zn dyz 58 0.481046 1 Zn dyz
26 0.116582 1 Zn pz 94 -0.078355 1 Zn gxxyz
Vector 131 Occ=0.000000D+00 E= 6.020914D+00
MO Center= 4.1D-04, -5.3D-01, 5.1D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.005408 1 Zn dyy 35 -2.300364 1 Zn dzz
39 -2.277562 1 Zn dyy 115 -1.925221 1 Zn gyyyy
110 1.866320 1 Zn gxxzz 41 1.704196 1 Zn dzz
108 -1.445535 1 Zn gxxyy 119 1.437530 1 Zn gzzzz
7 1.381173 1 Zn s 45 0.970185 1 Zn dyy
Vector 132 Occ=0.000000D+00 E= 6.031577D+00
MO Center= 1.1D-03, -5.6D-01, 1.1D-07, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.480898 1 Zn dxz 38 -4.122288 1 Zn dxz
114 -3.495317 1 Zn gxzzz 107 -3.419023 1 Zn gxxxz
112 -3.434085 1 Zn gxyyz 44 1.738453 1 Zn dxz
50 -1.584887 1 Zn dxz 56 0.571596 1 Zn dxz
84 -0.190290 1 Zn fxyz 74 0.155255 1 Zn fxyz
Vector 133 Occ=0.000000D+00 E= 6.099768D+00
MO Center= 2.3D-03, -5.9D-01, 1.8D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.224274 1 Zn dxx 36 -2.480925 1 Zn dxx
7 2.356218 1 Zn s 35 -2.284507 1 Zn dzz
105 -2.002389 1 Zn gxxxx 117 1.978392 1 Zn gyyzz
41 1.732061 1 Zn dzz 108 -1.443184 1 Zn gxxyy
119 1.378474 1 Zn gzzzz 132 -1.223702 2 S s
Vector 134 Occ=0.000000D+00 E= 6.120893D+00
MO Center= 1.2D-03, -5.8D-01, -4.7D-08, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.887328 1 Zn dxy 37 -4.528324 1 Zn dxy
113 -3.717457 1 Zn gxyzz 111 -3.621982 1 Zn gxyyy
106 -3.505887 1 Zn gxxxy 49 -2.252911 1 Zn dxy
43 1.878884 1 Zn dxy 24 1.540708 1 Zn px
169 -1.285635 3 S s 132 1.273363 2 S s
Vector 135 Occ=0.000000D+00 E= 7.071915D+00
MO Center= -2.3D-05, -5.4D-01, 1.6D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.826976 1 Zn gyyzz 115 -0.871212 1 Zn gyyyy
108 0.827671 1 Zn gxxyy 119 -0.737760 1 Zn gzzzz
102 -0.692443 1 Zn gyyzz 4 -0.528113 1 Zn s
53 -0.195069 1 Zn dzz 51 -0.190784 1 Zn dyy
48 -0.188417 1 Zn dxx 100 0.159638 1 Zn gyyyy
Vector 136 Occ=0.000000D+00 E= 7.071952D+00
MO Center= -2.3D-05, -5.4D-01, 1.2D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.420525 1 Zn gyyyz 118 -2.979399 1 Zn gyzzz
109 -1.347719 1 Zn gxxyz 101 -0.527125 1 Zn gyyyz
103 0.457684 1 Zn gyzzz 112 -0.219267 1 Zn gxyyz
94 0.206695 1 Zn gxxyz 107 0.038605 1 Zn gxxxz
97 0.033694 1 Zn gxyyz 114 0.033061 1 Zn gxzzz
Vector 137 Occ=0.000000D+00 E= 7.072876D+00
MO Center= 4.0D-04, -5.4D-01, 1.0D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.263950 1 Zn gxyyz 107 -1.794115 1 Zn gxxxz
97 -1.116894 1 Zn gxyyz 114 -0.614685 1 Zn gxzzz
92 0.277393 1 Zn gxxxz 116 0.104793 1 Zn gyyyz
109 -0.100445 1 Zn gxxyz 99 0.095638 1 Zn gxzzz
118 -0.072691 1 Zn gyzzz
Vector 138 Occ=0.000000D+00 E= 7.074215D+00
MO Center= 3.6D-04, -5.4D-01, 2.0D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.800380 1 Zn gxyzz 111 -2.990981 1 Zn gxyyy
106 1.016788 1 Zn gxxxy 98 -0.896116 1 Zn gxyzz
96 0.456471 1 Zn gxyyy 91 -0.160021 1 Zn gxxxy
117 0.120409 1 Zn gyyzz 83 -0.048461 1 Zn fxyy
110 -0.042737 1 Zn gxxzz 31 0.036687 1 Zn dxy
Vector 139 Occ=0.000000D+00 E= 7.082237D+00
MO Center= 3.6D-04, -5.4D-01, 4.3D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.142353 1 Zn gxxyz 118 -1.724190 1 Zn gyzzz
94 -1.088985 1 Zn gxxyz 114 0.695178 1 Zn gxzzz
107 -0.645911 1 Zn gxxxz 116 -0.568291 1 Zn gyyyz
103 0.272789 1 Zn gyzzz 112 -0.230796 1 Zn gxyyz
99 -0.109316 1 Zn gxzzz 92 0.096659 1 Zn gxxxz
Vector 140 Occ=0.000000D+00 E= 7.083682D+00
MO Center= 5.9D-04, -5.4D-01, 6.5D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.294608 1 Zn gxzzz 107 -2.968441 1 Zn gxxxz
109 -1.511757 1 Zn gxxyz 112 -1.377943 1 Zn gxyyz
99 -0.518135 1 Zn gxzzz 92 0.443902 1 Zn gxxxz
118 0.380301 1 Zn gyzzz 94 0.230550 1 Zn gxxyz
97 0.199235 1 Zn gxyyz 32 0.114504 1 Zn dxz
Vector 141 Occ=0.000000D+00 E= 7.086380D+00
MO Center= 5.6D-04, -5.4D-01, -3.7D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.345755 1 Zn gxxyy 110 3.289825 1 Zn gxxzz
117 -1.218213 1 Zn gyyzz 105 -1.112863 1 Zn gxxxx
93 -0.478266 1 Zn gxxyy 95 -0.476164 1 Zn gxxzz
4 -0.456804 1 Zn s 119 -0.291242 1 Zn gzzzz
115 -0.267057 1 Zn gyyyy 48 -0.246797 1 Zn dxx
Vector 142 Occ=0.000000D+00 E= 7.102508D+00
MO Center= 4.5D-04, -5.4D-01, 1.1D-08, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.917031 1 Zn gxxyy 110 -3.458472 1 Zn gxxzz
119 0.803656 1 Zn gzzzz 95 0.659531 1 Zn gxxzz
4 -0.483887 1 Zn s 93 -0.458064 1 Zn gxxyy
115 -0.376501 1 Zn gyyyy 3 -0.309742 1 Zn s
6 0.299733 1 Zn s 125 -0.298606 2 S s
Vector 143 Occ=0.000000D+00 E= 7.128185D+00
MO Center= 5.5D-04, -5.4D-01, -2.5D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.380986 1 Zn gxyzz 106 -3.486520 1 Zn gxxxy
111 1.645957 1 Zn gxyyy 98 -0.703837 1 Zn gxyzz
49 -0.651212 1 Zn dxy 91 0.491291 1 Zn gxxxy
162 0.434769 3 S s 125 -0.431011 2 S s
15 -0.408084 1 Zn px 31 0.387925 1 Zn dxy
Vector 144 Occ=0.000000D+00 E= 8.013600D+00
MO Center= -1.2D-05, -5.8D-01, -5.9D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.214550 1 Zn s 3 27.085734 1 Zn s
6 -24.199238 1 Zn s 48 19.924149 1 Zn dxx
51 19.737027 1 Zn dyy 53 19.631955 1 Zn dzz
110 -17.375310 1 Zn gxxzz 117 -17.339633 1 Zn gyyzz
108 -17.223570 1 Zn gxxyy 39 -11.755943 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200433D+01
MO Center= -5.2D-01, 5.0D-01, -2.7D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.122114 2 S s 161 -3.049901 3 S s
125 2.748937 2 S s 122 -2.554372 2 S s
145 -1.922917 2 S dxx 162 -1.932291 3 S s
148 -1.915774 2 S dyy 150 -1.914033 2 S dzz
159 1.896201 3 S s 123 1.448856 2 S s
Vector 146 Occ=0.000000D+00 E= 1.204463D+01
MO Center= 5.2D-01, 5.0D-01, -3.1D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.145836 3 S s 124 3.088783 2 S s
162 3.103147 3 S s 159 -2.556876 3 S s
125 2.411673 2 S s 182 -1.948599 3 S dxx
185 -1.947852 3 S dyy 187 -1.944678 3 S dzz
122 -1.898699 2 S s 145 -1.456091 2 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542138D+01
MO Center= -1.6D-03, -6.5D-01, -4.6D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.777622 1 Zn pz 23 4.064446 1 Zn pz
77 -3.311002 1 Zn fyyz 79 -3.320350 1 Zn fzzz
72 -3.226554 1 Zn fxxz 109 2.821484 1 Zn gxxyz
116 2.820702 1 Zn gyyyz 118 2.819978 1 Zn gyzzz
40 2.558833 1 Zn dyz 17 2.481869 1 Zn pz
Vector 148 Occ=0.000000D+00 E= 1.543505D+01
MO Center= -1.2D-03, -6.3D-01, -2.5D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.242640 1 Zn py 22 2.763246 1 Zn py
78 -2.269503 1 Zn fyzz 76 -2.256862 1 Zn fyyy
71 -2.176649 1 Zn fxxy 16 1.681270 1 Zn py
115 1.648433 1 Zn gyyyy 39 1.495624 1 Zn dyy
81 -1.487155 1 Zn fxxy 110 -1.483757 1 Zn gxxzz
Vector 149 Occ=0.000000D+00 E= 1.544587D+01
MO Center= -3.4D-02, -5.3D-01, -3.2D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.989600 1 Zn gxxxz 112 2.989641 1 Zn gxyyz
114 2.987474 1 Zn gxzzz 38 2.747619 1 Zn dxz
92 -1.831893 1 Zn gxxxz 97 -1.833235 1 Zn gxyyz
99 -1.840592 1 Zn gxzzz 32 -1.563888 1 Zn dxz
14 1.359379 1 Zn pz 23 1.159400 1 Zn pz
Vector 150 Occ=0.000000D+00 E= 1.546295D+01
MO Center= 3.5D-02, -4.4D-01, 4.8D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.562356 1 Zn pz 23 11.566278 1 Zn pz
72 -9.429842 1 Zn fxxz 77 -9.387993 1 Zn fyyz
79 -9.367787 1 Zn fzzz 17 7.000485 1 Zn pz
82 -6.126299 1 Zn fxxz 87 -6.139798 1 Zn fyyz
89 -6.145370 1 Zn fzzz 20 4.855724 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.548838D+01
MO Center= -1.0D-02, -5.3D-01, -2.6D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.957903 1 Zn gyyzz 105 -1.615091 1 Zn gxxxx
36 -1.564700 1 Zn dxx 119 1.253869 1 Zn gzzzz
41 1.145013 1 Zn dzz 7 1.127288 1 Zn s
90 1.071643 1 Zn gxxxx 102 -0.990561 1 Zn gyyzz
108 -0.906042 1 Zn gxxyy 30 0.822964 1 Zn dxx
Vector 152 Occ=0.000000D+00 E= 1.550007D+01
MO Center= -4.1D-02, -5.3D-01, 6.3D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.988673 1 Zn gxxxy 111 2.989395 1 Zn gxyyy
113 2.989612 1 Zn gxyzz 37 2.859781 1 Zn dxy
13 1.893914 1 Zn py 91 -1.793693 1 Zn gxxxy
96 -1.793203 1 Zn gxyyy 98 -1.798655 1 Zn gxyzz
31 -1.701883 1 Zn dxy 22 1.621590 1 Zn py
Vector 153 Occ=0.000000D+00 E= 1.550888D+01
MO Center= 4.2D-02, -4.8D-01, 1.7D-07, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.693102 1 Zn py 22 11.724169 1 Zn py
76 -9.570883 1 Zn fyyy 78 -9.546805 1 Zn fyzz
71 -9.274692 1 Zn fxxy 16 7.041025 1 Zn py
81 -6.210563 1 Zn fxxy 86 -6.138370 1 Zn fyyy
88 -6.149976 1 Zn fyzz 19 4.823080 1 Zn py
Vector 154 Occ=0.000000D+00 E= 1.555977D+01
MO Center= -1.0D-02, -5.0D-01, 1.8D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 13.866023 1 Zn px 21 11.883444 1 Zn px
75 -10.019155 1 Zn fxzz 70 -9.555986 1 Zn fxxx
73 -9.526417 1 Zn fxyy 15 7.129139 1 Zn px
80 -6.222555 1 Zn fxxx 83 -6.233458 1 Zn fxyy
85 -6.075378 1 Zn fxzz 18 4.862951 1 Zn px
Vector 155 Occ=0.000000D+00 E= 1.559952D+01
MO Center= 1.1D-04, -5.4D-01, 5.4D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.694714 1 Zn fyyz 77 -1.510683 1 Zn fyyz
62 -0.738069 1 Zn fxxz 87 0.667508 1 Zn fyyz
69 -0.648296 1 Zn fzzz 72 0.470110 1 Zn fxxz
79 0.419708 1 Zn fzzz 82 -0.148084 1 Zn fxxz
89 -0.129728 1 Zn fzzz 14 -0.061846 1 Zn pz
Vector 156 Occ=0.000000D+00 E= 1.560415D+01
MO Center= 1.6D-05, -5.4D-01, 1.3D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.515959 1 Zn fyzz 78 -1.728448 1 Zn fyzz
66 -0.940490 1 Zn fyyy 88 0.448423 1 Zn fyzz
71 -0.408479 1 Zn fxxy 86 -0.385691 1 Zn fyyy
13 0.371731 1 Zn py 22 0.327992 1 Zn py
76 0.272479 1 Zn fyyy 61 0.236621 1 Zn fxxy
Vector 157 Occ=0.000000D+00 E= 1.563594D+01
MO Center= 1.7D-02, -5.1D-01, 1.2D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.715515 1 Zn gxxyy 110 7.724044 1 Zn gxxzz
117 7.646250 1 Zn gyyzz 6 7.287790 1 Zn s
4 -4.867458 1 Zn s 30 -3.984151 1 Zn dxx
33 -3.939083 1 Zn dyy 35 -3.941579 1 Zn dzz
105 3.897297 1 Zn gxxxx 115 3.820395 1 Zn gyyyy
Vector 158 Occ=0.000000D+00 E= 1.564615D+01
MO Center= 6.3D-03, -5.5D-01, 5.4D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.063287 1 Zn fxyz 74 -2.401936 1 Zn fxyz
84 1.078228 1 Zn fxyz 62 -0.735897 1 Zn fxxz
72 0.395849 1 Zn fxxz 38 0.346851 1 Zn dxz
112 0.338207 1 Zn gxyyz 107 0.328221 1 Zn gxxxz
114 0.323020 1 Zn gxzzz 69 0.256766 1 Zn fzzz
Vector 159 Occ=0.000000D+00 E= 1.564798D+01
MO Center= -5.3D-03, -5.4D-01, -2.4D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.488115 1 Zn fxxz 72 -1.321707 1 Zn fxxz
64 1.215543 1 Zn fxyz 69 -0.840014 1 Zn fzzz
82 0.730175 1 Zn fxxz 74 -0.718352 1 Zn fxyz
79 0.645510 1 Zn fzzz 84 0.322305 1 Zn fxyz
109 0.203183 1 Zn gxxyz 40 0.200331 1 Zn dyz
Vector 160 Occ=0.000000D+00 E= 1.567279D+01
MO Center= 7.3D-04, -5.5D-01, 4.4D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.523746 1 Zn fxyy 73 -1.480918 1 Zn fxyy
60 -0.931543 1 Zn fxxx 83 0.739052 1 Zn fxyy
70 0.590121 1 Zn fxxx 65 0.280225 1 Zn fxzz
37 0.266084 1 Zn dxy 111 0.254878 1 Zn gxyyy
113 0.244984 1 Zn gxyzz 106 0.242020 1 Zn gxxxy
Vector 161 Occ=0.000000D+00 E= 1.573928D+01
MO Center= 2.1D-03, -5.7D-01, -1.4D-08, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.076070 1 Zn px 21 3.274352 1 Zn px
73 -3.270447 1 Zn fxyy 70 -3.084755 1 Zn fxxx
85 -2.723570 1 Zn fxzz 65 -2.682765 1 Zn fxzz
15 2.421329 1 Zn px 18 1.669106 1 Zn px
80 -1.671764 1 Zn fxxx 83 -1.574037 1 Zn fxyy
Vector 162 Occ=0.000000D+00 E= 1.582552D+01
MO Center= 7.1D-04, -5.6D-01, 7.2D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.402101 1 Zn fxxy 61 -2.554010 1 Zn fxxy
13 -2.509318 1 Zn py 22 -2.015151 1 Zn py
88 1.514261 1 Zn fyzz 16 -1.453737 1 Zn py
86 1.367757 1 Zn fyyy 76 1.317203 1 Zn fyyy
78 1.085136 1 Zn fyzz 19 -1.061019 1 Zn py
Vector 163 Occ=0.000000D+00 E= 1.704066D+01
MO Center= -1.8D+00, 5.1D-01, 2.5D-08, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.368036 2 S pz 128 -1.203052 2 S pz
138 -0.949886 2 S pz 141 0.596049 2 S pz
144 -0.405302 2 S pz 135 0.241210 2 S pz
168 -0.161610 3 S pz 165 0.142324 3 S pz
84 0.119759 1 Zn fxyz 175 0.111437 3 S pz
Vector 164 Occ=0.000000D+00 E= 1.704673D+01
MO Center= -7.4D-01, 5.1D-01, 1.3D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.003141 2 S py 127 -0.881782 2 S py
137 -0.698783 2 S py 167 -0.633241 3 S py
129 0.574134 2 S px 164 0.556779 3 S py
126 -0.504793 2 S px 140 0.442333 2 S py
174 0.439540 3 S py 166 0.402930 3 S px
Vector 165 Occ=0.000000D+00 E= 1.705694D+01
MO Center= 7.4D-01, 5.1D-01, 7.0D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.025204 3 S py 164 -0.900843 3 S py
174 -0.714314 3 S py 130 0.685775 2 S py
127 -0.602368 2 S py 7 0.575394 1 Zn s
166 -0.534562 3 S px 137 -0.479843 2 S py
163 0.469534 3 S px 177 0.456526 3 S py
Vector 166 Occ=0.000000D+00 E= 1.706447D+01
MO Center= 1.8D+00, 5.1D-01, -1.0D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.368185 3 S pz 165 -1.203017 3 S pz
175 -0.949667 3 S pz 178 0.596097 3 S pz
181 -0.408628 3 S pz 172 0.245010 3 S pz
131 0.162155 2 S pz 128 -0.142376 2 S pz
138 -0.113327 2 S pz 72 0.108358 1 Zn fxxz
Vector 167 Occ=0.000000D+00 E= 1.727521D+01
MO Center= -1.8D+00, 5.0D-01, -1.2D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.226758 2 S px 126 -1.059362 2 S px
136 -0.963197 2 S px 139 0.907513 2 S px
12 0.862019 1 Zn px 15 0.735866 1 Zn px
130 -0.663180 2 S py 127 0.572503 2 S py
18 0.550130 1 Zn px 125 0.546883 2 S s
Vector 168 Occ=0.000000D+00 E= 1.729749D+01
MO Center= 1.8D+00, 5.0D-01, -3.1D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.223668 3 S px 163 -1.056601 3 S px
173 -0.959230 3 S px 176 0.892362 3 S px
12 0.681734 1 Zn px 167 0.669542 3 S py
15 0.583791 1 Zn px 164 -0.578331 3 S py
174 -0.524122 3 S py 6 -0.520381 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.933802D+01
MO Center= 2.7D-05, -5.4D-01, 2.7D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.633794 1 Zn gyyzz 117 -3.049061 1 Zn gyyzz
100 -1.052129 1 Zn gyyyy 104 -0.917841 1 Zn gzzzz
93 0.693309 1 Zn gxxyy 115 0.580780 1 Zn gyyyy
119 0.508296 1 Zn gzzzz 98 0.366670 1 Zn gxyzz
108 -0.360895 1 Zn gxxyy 113 -0.199459 1 Zn gxyzz
Vector 170 Occ=0.000000D+00 E= 1.933802D+01
MO Center= 3.5D-05, -5.4D-01, 2.4D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.979784 1 Zn gyyyz 103 -3.597174 1 Zn gyzzz
116 -2.165445 1 Zn gyyyz 118 1.958116 1 Zn gyzzz
94 -1.149529 1 Zn gxxyz 97 0.693553 1 Zn gxyyz
109 0.625701 1 Zn gxxyz 112 -0.377680 1 Zn gxyyz
92 -0.154028 1 Zn gxxxz 107 0.083647 1 Zn gxxxz
Vector 171 Occ=0.000000D+00 E= 1.934022D+01
MO Center= 3.1D-05, -5.4D-01, 2.3D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.579091 1 Zn gxyyz 112 -4.671143 1 Zn gxyyz
92 -1.976980 1 Zn gxxxz 107 1.073700 1 Zn gxxxz
99 -0.881584 1 Zn gxzzz 114 0.478256 1 Zn gxzzz
101 -0.315889 1 Zn gyyyz 103 0.300543 1 Zn gyzzz
116 0.171883 1 Zn gyyyz 118 -0.163553 1 Zn gyzzz
Vector 172 Occ=0.000000D+00 E= 1.934102D+01
MO Center= 2.8D-05, -5.4D-01, 3.9D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 6.942675 1 Zn gxyzz 113 -3.775028 1 Zn gxyzz
96 -3.456742 1 Zn gxyyy 111 1.886326 1 Zn gxyyy
91 1.139423 1 Zn gxxxy 106 -0.616209 1 Zn gxxxy
102 -0.288954 1 Zn gyyzz 117 0.156478 1 Zn gyyzz
95 -0.106371 1 Zn gxxzz 104 0.065757 1 Zn gzzzz
Vector 173 Occ=0.000000D+00 E= 1.934582D+01
MO Center= -3.5D-04, -5.4D-01, 1.5D-08, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.837013 1 Zn gxxyz 109 -3.732353 1 Zn gxxyz
99 2.433186 1 Zn gxzzz 92 -2.198255 1 Zn gxxxz
103 -1.541673 1 Zn gyzzz 114 -1.318326 1 Zn gxzzz
107 1.204956 1 Zn gxxxz 118 0.833742 1 Zn gyzzz
101 -0.730820 1 Zn gyyyz 97 -0.725112 1 Zn gxyyz
Vector 174 Occ=0.000000D+00 E= 1.934694D+01
MO Center= 5.5D-04, -5.4D-01, 1.5D-08, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.258067 1 Zn gxxyz 99 -3.172722 1 Zn gxzzz
109 -2.870339 1 Zn gxxyz 92 2.842288 1 Zn gxxxz
114 1.718931 1 Zn gxzzz 107 -1.558101 1 Zn gxxxz
103 -1.178197 1 Zn gyzzz 97 1.020135 1 Zn gxyyz
118 0.637160 1 Zn gyzzz 101 -0.569377 1 Zn gyyyz
Vector 175 Occ=0.000000D+00 E= 1.934881D+01
MO Center= 1.2D-04, -5.4D-01, -2.8D-08, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.172977 1 Zn gxxzz 93 3.564443 1 Zn gxxyy
110 -2.257312 1 Zn gxxzz 108 -1.933097 1 Zn gxxyy
102 -1.357906 1 Zn gyyzz 90 -1.293653 1 Zn gxxxx
117 0.740028 1 Zn gyyzz 105 0.719699 1 Zn gxxxx
104 -0.468816 1 Zn gzzzz 100 -0.364397 1 Zn gyyyy
Vector 176 Occ=0.000000D+00 E= 1.935882D+01
MO Center= 5.8D-05, -5.4D-01, 1.6D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.580766 1 Zn gxxyy 95 -4.062172 1 Zn gxxzz
108 -2.472251 1 Zn gxxyy 110 2.263198 1 Zn gxxzz
104 0.786529 1 Zn gzzzz 100 -0.650979 1 Zn gyyyy
102 -0.610052 1 Zn gyyzz 119 -0.401729 1 Zn gzzzz
117 0.380222 1 Zn gyyzz 115 0.374162 1 Zn gyyyy
Vector 177 Occ=0.000000D+00 E= 1.937515D+01
MO Center= 1.4D-04, -5.4D-01, -1.5D-09, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.221329 1 Zn gxyzz 91 -3.947935 1 Zn gxxxy
113 -2.829217 1 Zn gxyzz 106 2.205097 1 Zn gxxxy
96 2.189716 1 Zn gxyyy 111 -1.165152 1 Zn gxyyy
15 0.269197 1 Zn px 49 0.254600 1 Zn dxy
12 0.245944 1 Zn px 85 -0.237212 1 Zn fxzz
Vector 178 Occ=0.000000D+00 E= 3.487940D+01
MO Center= -8.9D-06, -5.4D-01, 2.4D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073013 1 Zn pz 72 -4.079729 1 Zn fxxz
77 -4.081057 1 Zn fyyz 79 -4.081843 1 Zn fzzz
62 -3.744101 1 Zn fxxz 67 -3.743532 1 Zn fyyz
69 -3.743250 1 Zn fzzz 23 2.946993 1 Zn pz
11 1.761011 1 Zn pz 17 1.752843 1 Zn pz
Vector 179 Occ=0.000000D+00 E= 3.494968D+01
MO Center= -1.8D-05, -5.4D-01, -2.8D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.168952 1 Zn py 71 -4.194572 1 Zn fxxy
76 -4.141285 1 Zn fyyy 78 -4.136604 1 Zn fyzz
68 -3.756179 1 Zn fyzz 61 -3.737338 1 Zn fxxy
66 -3.754695 1 Zn fyyy 22 3.021057 1 Zn py
16 1.804667 1 Zn py 10 1.768659 1 Zn py
Vector 180 Occ=0.000000D+00 E= 3.503560D+01
MO Center= -4.5D-06, -5.4D-01, -1.7D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.315144 1 Zn px 70 -4.242721 1 Zn fxxx
73 -4.247534 1 Zn fxyy 75 -4.189628 1 Zn fxzz
60 -3.757726 1 Zn fxxx 65 -3.775005 1 Zn fxzz
63 -3.755956 1 Zn fxyy 21 3.091552 1 Zn px
15 1.937070 1 Zn px 9 1.779049 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134274D+01
MO Center= 3.5D-06, -5.4D-01, 4.4D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.585702 1 Zn dyz 34 -17.201556 1 Zn dyz
94 14.590499 1 Zn gxxyz 101 14.592520 1 Zn gyyyz
103 14.592909 1 Zn gyzzz 109 10.809886 1 Zn gxxyz
116 10.807076 1 Zn gyyyz 118 10.806612 1 Zn gyzzz
40 -9.545170 1 Zn dyz 44 -0.358999 1 Zn dxz
Vector 182 Occ=0.000000D+00 E= 4.134774D+01
MO Center= -5.0D-06, -5.4D-01, -1.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 12.262657 1 Zn dyy 47 -9.976526 1 Zn dzz
33 -9.354293 1 Zn dyy 95 -7.910106 1 Zn gxxzz
100 7.924032 1 Zn gyyyy 35 7.600815 1 Zn dzz
93 6.459060 1 Zn gxxyy 104 -6.446770 1 Zn gzzzz
110 -5.857115 1 Zn gxxzz 115 5.875296 1 Zn gyyyy
Vector 183 Occ=0.000000D+00 E= 4.135300D+01
MO Center= 1.6D-05, -5.4D-01, 5.1D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.581521 1 Zn dxz 32 -17.225698 1 Zn dxz
92 14.592051 1 Zn gxxxz 97 14.592064 1 Zn gxyyz
99 14.594506 1 Zn gxzzz 107 10.820877 1 Zn gxxxz
112 10.820887 1 Zn gxyyz 114 10.817509 1 Zn gxzzz
38 -9.524260 1 Zn dxz 46 0.359066 1 Zn dyz
Vector 184 Occ=0.000000D+00 E= 4.136946D+01
MO Center= 4.1D-05, -5.4D-01, 2.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 12.753741 1 Zn dxx 30 -9.751113 1 Zn dxx
47 -8.337539 1 Zn dzz 90 8.239127 1 Zn gxxxx
102 -8.250690 1 Zn gyyzz 35 6.397645 1 Zn dzz
105 6.124640 1 Zn gxxxx 117 -6.133993 1 Zn gyyzz
104 -5.397901 1 Zn gzzzz 36 -5.363076 1 Zn dxx
Vector 185 Occ=0.000000D+00 E= 4.137501D+01
MO Center= 2.9D-06, -5.4D-01, -4.3D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.422851 1 Zn dxy 31 -17.199107 1 Zn dxy
91 14.499741 1 Zn gxxxy 96 14.503301 1 Zn gxyyy
98 14.506754 1 Zn gxyzz 106 10.795798 1 Zn gxxxy
111 10.790443 1 Zn gxyyy 113 10.785470 1 Zn gxyzz
37 -9.391097 1 Zn dxy 42 1.479586 1 Zn dxx
Vector 186 Occ=0.000000D+00 E= 4.674067D+01
MO Center= 3.8D-07, -5.4D-01, 6.9D-12, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.964978 1 Zn gxxyy 110 27.979661 1 Zn gxxzz
117 27.971428 1 Zn gyyzz 30 -21.142934 1 Zn dxx
33 -21.136827 1 Zn dyy 35 -21.150290 1 Zn dzz
93 20.626508 1 Zn gxxyy 95 20.630026 1 Zn gxxzz
102 20.628385 1 Zn gyyzz 6 17.215519 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430863D+01
MO Center= 1.1D-05, -5.4D-01, 2.2D-10, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.962023 1 Zn s 30 -26.459390 1 Zn dxx
33 -26.436796 1 Zn dyy 35 -26.428920 1 Zn dzz
108 25.716305 1 Zn gxxyy 110 25.713066 1 Zn gxxzz
117 25.702601 1 Zn gyyzz 3 20.787272 1 Zn s
6 20.257701 1 Zn s 5 -15.763453 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942531D+02
MO Center= -9.1D-01, 5.1D-01, 3.3D-13, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.687596 2 S s 122 -1.503195 2 S s
120 -1.344988 2 S s 124 1.015333 2 S s
158 -0.975479 3 S s 159 0.868202 3 S s
157 0.777534 3 S s 123 0.748499 2 S s
125 0.700519 2 S s 161 -0.584458 3 S s
Vector 189 Occ=0.000000D+00 E= 1.942993D+02
MO Center= 9.1D-01, 5.1D-01, 2.2D-13, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.687839 3 S s 159 -1.504589 3 S s
157 -1.345047 3 S s 161 1.019587 3 S s
121 0.975920 2 S s 122 -0.870650 2 S s
120 -0.777623 2 S s 162 0.769131 3 S s
160 0.743273 3 S s 124 0.591966 2 S s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.000000 -1.024110 0.000000 -0.007710 0.019354 -0.000000
2 S -3.436845 0.960103 0.000000 0.032933 -0.011903 0.000000
3 S 3.436845 0.960103 0.000000 -0.025223 -0.007450 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 25.77 |
----------------------------------------
| WALL | 0.04 | 27.83 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -2575.55610721 0.0D+00 0.03447 0.02588 0.00000 0.00000 65955.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.10004 -0.03447
2 Stretch 1 3 2.10004 -0.02557
3 Bend 2 1 3 120.00127 -0.01293
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.63D-06 2.09D-06 2.52D-06 4.21D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5600815549 5.03D-02 7.01D-03 62683.4
2 -2575.5610228785 5.75D-03 1.90D-03 62764.0
3 -2575.5610529294 2.12D-03 7.53D-04 62871.2
4 -2575.5610577725 9.11D-04 3.26D-04 62965.0
5 -2575.5610587486 4.10D-04 1.47D-04 63045.7
Total DFT energy = -2575.561058748589
One electron energy = -4114.810511404818
Coulomb energy = 1387.188693121417
Exchange-Corr. energy = -122.309277638506
Nuclear repulsion energy = 274.370037173318
Numeric. integr. density = 60.999999855508
Total iterative time = 374.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475233D+02
MO Center= 3.1D-03, -5.0D-01, -5.5D-13, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914460D+01
MO Center= -1.9D+00, 4.9D-01, -5.0D-12, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654167 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910674D+01
MO Center= 1.9D+00, 4.9D-01, -1.9D-12, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654162 3 S s 157 0.410936 3 S s
Vector 4 Occ=1.000000D+00 E=-4.247240D+01
MO Center= 3.1D-03, -5.0D-01, -5.6D-10, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986414 1 Zn s 3 -0.045136 1 Zn s
4 0.033585 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744961D+01
MO Center= 3.1D-03, -5.0D-01, 2.6D-08, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998895 1 Zn pz
Vector 6 Occ=1.000000D+00 E=-3.744947D+01
MO Center= 3.1D-03, -5.0D-01, -2.6D-08, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.989517 1 Zn py 9 -0.136526 1 Zn px
Vector 7 Occ=1.000000D+00 E=-3.744827D+01
MO Center= 3.1D-03, -5.0D-01, -1.6D-10, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.989503 1 Zn px 10 0.136527 1 Zn py
Vector 8 Occ=1.000000D+00 E=-8.225892D+00
MO Center= -1.9D+00, 4.9D-01, -3.0D-09, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.589256 2 S s 122 0.522283 2 S s
121 -0.320697 2 S s 120 -0.119645 2 S s
124 0.027168 2 S s
Vector 9 Occ=1.000000D+00 E=-8.188880D+00
MO Center= 1.9D+00, 4.9D-01, -7.5D-10, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590465 3 S s 159 0.521364 3 S s
158 -0.320578 3 S s 157 -0.119611 3 S s
161 0.027203 3 S s
Vector 10 Occ=1.000000D+00 E=-6.194379D+00
MO Center= -1.9D+00, 4.9D-01, -5.8D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.541222 2 S py 129 0.454725 2 S px
127 0.289727 2 S py 126 0.243437 2 S px
137 0.045659 2 S py 136 0.038715 2 S px
Vector 11 Occ=1.000000D+00 E=-6.188465D+00
MO Center= -1.9D+00, 4.9D-01, 2.4D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707044 2 S pz 128 0.378524 2 S pz
138 0.059299 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.180585D+00
MO Center= -1.9D+00, 4.9D-01, -1.6D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.541285 2 S px 130 -0.454912 2 S py
126 0.289716 2 S px 127 -0.243472 2 S py
136 0.046100 2 S px 137 -0.038373 2 S py
Vector 13 Occ=1.000000D+00 E=-6.149526D+00
MO Center= 1.9D+00, 4.9D-01, 6.9D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707372 3 S pz 165 0.378378 3 S pz
175 0.058927 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.147199D+00
MO Center= 1.9D+00, 4.9D-01, -8.1D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.649666 3 S px 163 0.347280 3 S px
167 0.279538 3 S py 164 0.149643 3 S py
173 0.055407 3 S px
Vector 15 Occ=1.000000D+00 E=-6.145556D+00
MO Center= 1.9D+00, 4.9D-01, 1.3D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.650171 3 S py 164 0.346839 3 S py
166 -0.279941 3 S px 163 -0.149125 3 S px
174 0.054618 3 S py
Vector 16 Occ=1.000000D+00 E=-5.107198D+00
MO Center= 2.5D-03, -5.1D-01, -1.4D-08, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621346 1 Zn s 4 0.314921 1 Zn s
5 -0.146331 1 Zn s 30 0.145962 1 Zn dxx
33 0.146210 1 Zn dyy 35 0.145749 1 Zn dzz
6 0.087671 1 Zn s 48 0.069383 1 Zn dxx
51 0.068890 1 Zn dyy 53 0.068699 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.498702D+00
MO Center= 2.5D-03, -5.0D-01, 1.0D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.979550 1 Zn py 12 -0.101871 1 Zn px
19 -0.027093 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.497483D+00
MO Center= 2.9D-03, -5.0D-01, -9.0D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984948 1 Zn pz 20 -0.026552 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.496637D+00
MO Center= 3.7D-03, -5.0D-01, -1.9D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.980379 1 Zn px 13 0.101863 1 Zn py
18 -0.027643 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.759825D-01
MO Center= -1.7D+00, 3.9D-01, -3.2D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.709145 2 S s 123 -0.358733 2 S s
125 0.265318 2 S s 122 -0.218602 2 S s
31 -0.172283 1 Zn dxy 30 0.114288 1 Zn dxx
121 0.101549 2 S s 35 -0.076401 1 Zn dzz
4 -0.066264 1 Zn s 151 0.061045 2 S dxx
Vector 21 Occ=1.000000D+00 E=-9.051906D-01
MO Center= 1.6D+00, 3.3D-01, -3.1D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.653758 3 S s 160 -0.337725 3 S s
31 0.334764 1 Zn dxy 162 0.275605 3 S s
159 -0.211501 3 S s 30 0.160230 1 Zn dxx
35 -0.107811 1 Zn dzz 158 0.097662 3 S s
124 -0.072558 2 S s 4 -0.069307 1 Zn s
Vector 22 Occ=1.000000D+00 E=-7.791924D-01
MO Center= 5.0D-03, -4.7D-01, -1.4D-05, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.866185 1 Zn dyy 31 -0.621637 1 Zn dxy
35 -0.507173 1 Zn dzz 30 -0.350293 1 Zn dxx
51 0.115057 1 Zn dyy 161 0.083143 3 S s
49 -0.081418 1 Zn dxy 53 -0.060532 1 Zn dzz
48 -0.051290 1 Zn dxx 139 0.041569 2 S px
Vector 23 Occ=1.000000D+00 E=-7.791174D-01
MO Center= -9.1D-03, -4.9D-01, 1.5D-05, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.589248 1 Zn dxz 34 -0.379653 1 Zn dyz
50 0.212525 1 Zn dxz 141 -0.049149 2 S pz
52 -0.048311 1 Zn dyz 44 0.033061 1 Zn dxz
178 0.028551 3 S pz
Vector 24 Occ=1.000000D+00 E=-7.772566D-01
MO Center= 8.0D-03, -5.0D-01, 8.9D-08, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.607620 1 Zn dyz 32 0.378598 1 Zn dxz
52 0.202923 1 Zn dyz 50 0.050379 1 Zn dxz
46 0.034226 1 Zn dyz 178 0.025983 3 S pz
Vector 25 Occ=1.000000D+00 E=-7.766662D-01
MO Center= -1.2D-01, -4.3D-01, -5.2D-07, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.249167 1 Zn dxy 30 -0.559437 1 Zn dxx
33 0.364511 1 Zn dyy 35 0.201600 1 Zn dzz
49 0.165453 1 Zn dxy 124 0.148175 2 S s
139 -0.074638 2 S px 48 -0.072039 1 Zn dxx
123 -0.071908 2 S s 125 0.059087 2 S s
Vector 26 Occ=1.000000D+00 E=-7.715924D-01
MO Center= 1.6D-01, -4.0D-01, -1.7D-07, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.766739 1 Zn dzz 31 0.726461 1 Zn dxy
30 0.620457 1 Zn dxx 161 -0.191118 3 S s
33 0.129414 1 Zn dyy 53 -0.104098 1 Zn dzz
49 0.096179 1 Zn dxy 160 0.096030 3 S s
162 -0.085371 3 S s 48 0.075889 1 Zn dxx
Vector 27 Occ=1.000000D+00 E=-5.961866D-01
MO Center= -7.3D-01, 2.8D-01, 1.9D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.423258 2 S px 4 -0.318569 1 Zn s
136 0.207958 2 S px 176 -0.189135 3 S px
35 0.170345 1 Zn dzz 3 -0.168489 1 Zn s
125 -0.147215 2 S s 124 -0.145442 2 S s
31 0.144152 1 Zn dxy 129 -0.144593 2 S px
Vector 28 Occ=1.000000D+00 E=-5.586973D-01
MO Center= -1.7D+00, 4.1D-01, -1.6D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.587167 2 S py 137 0.285818 2 S py
143 0.225567 2 S py 130 -0.195042 2 S py
139 0.173651 2 S px 33 -0.114637 1 Zn dyy
30 0.103283 1 Zn dxx 127 -0.102546 2 S py
4 0.081893 1 Zn s 136 0.080193 2 S px
Vector 29 Occ=1.000000D+00 E=-5.481527D-01
MO Center= -1.7D+00, 4.3D-01, 4.1D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.612203 2 S pz 138 0.296803 2 S pz
144 0.253325 2 S pz 131 -0.202015 2 S pz
32 0.165898 1 Zn dxz 34 -0.120700 1 Zn dyz
128 -0.106296 2 S pz 178 0.085207 3 S pz
135 -0.073854 2 S pz 17 0.051206 1 Zn pz
Vector 30 Occ=1.000000D+00 E=-5.231762D-01
MO Center= 7.1D-01, 3.2D-01, 3.9D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.346099 3 S px 139 0.331902 2 S px
31 0.285523 1 Zn dxy 177 0.279160 3 S py
173 0.177599 3 S px 136 0.159221 2 S px
162 0.149195 3 S s 174 0.141531 3 S py
166 -0.121600 3 S px 179 0.119942 3 S px
Vector 31 Occ=1.000000D+00 E=-4.949945D-01
MO Center= 1.7D+00, 4.3D-01, 1.0D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.592490 3 S pz 175 0.289818 3 S pz
181 0.282537 3 S pz 32 -0.207110 1 Zn dxz
168 -0.197560 3 S pz 141 -0.121060 2 S pz
165 -0.104333 3 S pz 34 -0.077330 1 Zn dyz
172 -0.075693 3 S pz 138 -0.058586 2 S pz
Vector 32 Occ=0.000000D+00 E=-3.967141D-01
MO Center= 1.7D+00, 3.7D-01, -1.9D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.438385 3 S py 176 -0.342629 3 S px
180 0.257925 3 S py 174 0.211167 3 S py
179 -0.197275 3 S px 31 -0.168758 1 Zn dxy
173 -0.167896 3 S px 167 -0.147266 3 S py
166 0.116118 3 S px 139 -0.088006 2 S px
Vector 33 Occ=0.000000D+00 E=-2.980429D-01
MO Center= 1.1D-02, -7.9D-01, -3.9D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.434274 1 Zn s 177 -0.247867 3 S py
16 0.208380 1 Zn py 30 -0.206010 1 Zn dxx
140 -0.204252 2 S py 180 -0.201071 3 S py
19 0.175895 1 Zn py 139 0.166373 2 S px
143 -0.165752 2 S py 25 0.155377 1 Zn py
Vector 34 Occ=0.000000D+00 E=-2.107961D-01
MO Center= -2.3D-02, -4.7D-01, 3.9D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601009 1 Zn pz 17 0.401522 1 Zn pz
20 0.336891 1 Zn pz 178 -0.197301 3 S pz
181 -0.196082 3 S pz 144 -0.190604 2 S pz
141 -0.186080 2 S pz 153 0.145204 2 S dxz
190 -0.115242 3 S dxz 175 -0.092778 3 S pz
Vector 35 Occ=0.000000D+00 E=-1.505495D-01
MO Center= -2.5D-01, 5.4D-01, -4.1D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.076809 1 Zn s 25 0.825131 1 Zn py
8 0.374057 1 Zn s 169 -0.338629 3 S s
124 -0.291683 2 S s 16 0.225898 1 Zn py
161 -0.212455 3 S s 125 -0.199043 2 S s
179 0.193536 3 S px 132 -0.183667 2 S s
Vector 36 Occ=0.000000D+00 E=-1.290034D-01
MO Center= -7.9D-01, -6.5D-01, -1.2D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.272551 1 Zn s 169 -0.774877 3 S s
132 -0.759165 2 S s 24 0.700469 1 Zn px
25 0.473578 1 Zn py 27 0.407480 1 Zn px
4 -0.299423 1 Zn s 162 -0.286959 3 S s
170 0.277902 3 S px 55 -0.257335 1 Zn dxy
Vector 37 Occ=0.000000D+00 E=-1.229677D-01
MO Center= 5.6D-01, -6.6D-01, 1.6D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.183680 1 Zn s 132 -1.643290 2 S s
169 -1.113020 3 S s 25 0.836700 1 Zn py
8 -0.701580 1 Zn s 4 -0.642563 1 Zn s
133 -0.603426 2 S px 24 -0.514745 1 Zn px
142 -0.426293 2 S px 170 0.402652 3 S px
Vector 38 Occ=0.000000D+00 E=-9.258194D-02
MO Center= -4.3D-01, 4.4D-02, -1.8D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.792932 1 Zn pz 135 0.420010 2 S pz
26 -0.329303 1 Zn pz 17 -0.194032 1 Zn pz
172 0.194907 3 S pz 58 -0.178629 1 Zn dyz
20 -0.160396 1 Zn pz 153 -0.141132 2 S dxz
141 -0.107395 2 S pz 190 0.088109 3 S dxz
Vector 39 Occ=0.000000D+00 E=-9.168293D-02
MO Center= -5.2D-01, 1.8D-01, 1.9D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.014879 1 Zn s 132 -1.057188 2 S s
169 -1.028982 3 S s 25 0.913049 1 Zn py
28 -0.699400 1 Zn py 133 -0.562470 2 S px
170 0.498814 3 S px 134 -0.271630 2 S py
16 0.229094 1 Zn py 54 -0.204718 1 Zn dxx
Vector 40 Occ=0.000000D+00 E=-6.854885D-02
MO Center= -1.8D+00, 6.7D-01, 1.2D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.376891 1 Zn s 169 -1.207566 3 S s
132 -0.821601 2 S s 25 0.782126 1 Zn py
133 0.780947 2 S px 8 -0.742462 1 Zn s
134 -0.649604 2 S py 57 -0.619699 1 Zn dyy
54 -0.527784 1 Zn dxx 59 -0.304024 1 Zn dzz
Vector 41 Occ=0.000000D+00 E=-6.387980D-02
MO Center= 2.5D-01, 9.4D-02, 1.8D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.621436 2 S s 24 1.932900 1 Zn px
7 -1.680205 1 Zn s 134 -1.287697 2 S py
171 1.133222 3 S py 169 -0.769160 3 S s
133 0.707282 2 S px 170 0.705368 3 S px
27 -0.508061 1 Zn px 25 -0.416963 1 Zn py
Vector 42 Occ=0.000000D+00 E=-6.339487D-02
MO Center= 1.6D+00, 1.3D-01, 2.7D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.897737 1 Zn px 169 -1.754526 3 S s
7 1.366976 1 Zn s 132 1.167171 2 S s
27 -0.495037 1 Zn px 143 -0.486195 2 S py
8 -0.438685 1 Zn s 55 -0.392059 1 Zn dxy
180 0.381724 3 S py 179 0.358322 3 S px
Vector 43 Occ=0.000000D+00 E=-5.935953D-02
MO Center= 7.9D-02, 3.9D-01, -3.2D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.403859 2 S pz 172 -1.063593 3 S pz
144 -0.458903 2 S pz 181 0.377863 3 S pz
29 -0.268708 1 Zn pz 141 -0.157683 2 S pz
178 0.130502 3 S pz 190 -0.105652 3 S dxz
153 -0.101472 2 S dxz 56 -0.097666 1 Zn dxz
Vector 44 Occ=0.000000D+00 E=-5.351538D-02
MO Center= 6.8D-02, -2.6D-01, -1.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.325447 3 S pz 58 1.180563 1 Zn dyz
135 0.963046 2 S pz 29 -0.813667 1 Zn pz
181 -0.683828 3 S pz 144 -0.465386 2 S pz
26 -0.408724 1 Zn pz 155 0.229276 2 S dyz
153 0.187643 2 S dxz 17 0.132562 1 Zn pz
Vector 45 Occ=0.000000D+00 E=-5.309875D-02
MO Center= -3.1D-01, 4.4D-01, 1.3D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.812240 1 Zn s 132 -3.857185 2 S s
169 -3.447643 3 S s 25 1.454511 1 Zn py
133 -1.279442 2 S px 8 1.240439 1 Zn s
28 1.120507 1 Zn py 170 1.105401 3 S px
180 0.573643 3 S py 143 0.513955 2 S py
Vector 46 Occ=0.000000D+00 E=-4.405980D-02
MO Center= -3.9D-01, -1.5D+00, -3.7D-06, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.813646 2 S s 8 -2.058617 1 Zn s
169 1.572721 3 S s 171 -0.994203 3 S py
134 -0.787696 2 S py 142 0.648007 2 S px
59 -0.575275 1 Zn dzz 54 -0.561574 1 Zn dxx
57 -0.502672 1 Zn dyy 27 0.491175 1 Zn px
Vector 47 Occ=0.000000D+00 E=-3.459695D-02
MO Center= 5.7D-01, 7.6D-01, 4.5D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 5.089058 3 S s 132 -3.985935 2 S s
24 -2.308825 1 Zn px 170 -2.318444 3 S px
133 -1.760119 2 S px 162 -0.788784 3 S s
125 0.564926 2 S s 180 -0.516711 3 S py
143 0.420541 2 S py 171 -0.382957 3 S py
Vector 48 Occ=0.000000D+00 E=-1.782801D-02
MO Center= 6.9D-01, -8.6D-01, 2.5D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.481055 3 S s 132 -2.292061 2 S s
27 -2.120298 1 Zn px 24 -1.585053 1 Zn px
171 -1.192246 3 S py 170 0.938270 3 S px
134 0.883500 2 S py 133 0.856158 2 S px
179 -0.735676 3 S px 162 -0.434533 3 S s
Vector 49 Occ=0.000000D+00 E=-1.597874D-02
MO Center= -3.5D-02, -6.7D-01, -3.1D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.264804 1 Zn pz 58 1.259627 1 Zn dyz
172 -1.205193 3 S pz 135 -0.900009 2 S pz
56 -0.330401 1 Zn dxz 153 0.320074 2 S dxz
26 0.262102 1 Zn pz 181 0.220777 3 S pz
190 -0.161143 3 S dxz 144 -0.136390 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.167983D-02
MO Center= 9.8D-02, -1.9D-01, -8.8D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.169186 1 Zn dxz 144 0.747710 2 S pz
181 -0.705377 3 S pz 155 0.398642 2 S dyz
135 -0.344380 2 S pz 192 -0.267404 3 S dyz
190 -0.215053 3 S dxz 29 0.196390 1 Zn pz
32 -0.172974 1 Zn dxz 153 -0.170307 2 S dxz
Vector 51 Occ=0.000000D+00 E=-9.815887D-03
MO Center= 7.7D-02, 1.0D+00, 1.8D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.909692 1 Zn s 8 -2.943754 1 Zn s
132 -2.430535 2 S s 169 -1.962780 3 S s
133 -1.826934 2 S px 171 1.750190 3 S py
134 1.469098 2 S py 170 1.474759 3 S px
57 -1.347358 1 Zn dyy 28 -0.970913 1 Zn py
Vector 52 Occ=0.000000D+00 E= 1.302700D-03
MO Center= -7.5D-02, -1.8D+00, -1.6D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.407064 1 Zn s 132 -5.233387 2 S s
169 -4.694825 3 S s 170 1.842710 3 S px
133 -1.683490 2 S px 54 -1.356882 1 Zn dxx
8 -1.335660 1 Zn s 59 -1.300061 1 Zn dzz
134 1.051123 2 S py 28 1.035092 1 Zn py
Vector 53 Occ=0.000000D+00 E= 4.483277D-02
MO Center= -2.9D-02, -1.6D-01, 1.4D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.695470 1 Zn pz 17 -0.872641 1 Zn pz
20 -0.712560 1 Zn pz 29 -0.672229 1 Zn pz
58 0.627311 1 Zn dyz 172 -0.603516 3 S pz
135 -0.574676 2 S pz 14 -0.290241 1 Zn pz
89 0.263466 1 Zn fzzz 87 0.256975 1 Zn fyyz
Vector 54 Occ=0.000000D+00 E= 5.739441D-02
MO Center= -1.1D+00, 1.2D-01, -1.7D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.356996 2 S s 7 -8.395932 1 Zn s
133 4.215526 2 S px 25 -3.984749 1 Zn py
24 3.526868 1 Zn px 134 -2.095026 2 S py
169 1.790116 3 S s 57 -1.581787 1 Zn dyy
4 -1.055025 1 Zn s 54 -1.017354 1 Zn dxx
Vector 55 Occ=0.000000D+00 E= 7.019887D-02
MO Center= 8.3D-01, 2.0D-01, 1.3D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 10.782158 3 S s 24 -7.106402 1 Zn px
7 -5.858643 1 Zn s 170 -4.467731 3 S px
132 -3.500690 2 S s 25 -2.718962 1 Zn py
171 -2.622801 3 S py 134 1.383172 2 S py
133 -1.367071 2 S px 57 -1.123604 1 Zn dyy
Vector 56 Occ=0.000000D+00 E= 8.126398D-02
MO Center= -2.2D-01, -4.1D-02, -1.9D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -11.283521 3 S s 7 11.067805 1 Zn s
24 7.164675 1 Zn px 162 -3.638189 3 S s
25 2.917982 1 Zn py 55 2.771469 1 Zn dxy
179 2.381592 3 S px 170 2.025730 3 S px
134 -1.488452 2 S py 180 1.301918 3 S py
Vector 57 Occ=0.000000D+00 E= 9.717383D-02
MO Center= -2.3D-01, 1.0D-01, 3.6D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.564809 1 Zn s 132 -11.775030 2 S s
24 -6.324946 1 Zn px 25 4.544738 1 Zn py
125 -4.032469 2 S s 142 -2.925896 2 S px
55 -2.601528 1 Zn dxy 133 -1.883620 2 S px
59 -1.801876 1 Zn dzz 143 1.447041 2 S py
Vector 58 Occ=0.000000D+00 E= 1.341943D-01
MO Center= 7.0D-01, 2.9D-01, -7.3D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.615267 1 Zn dxx 7 3.394829 1 Zn s
132 2.810248 2 S s 59 -2.149921 1 Zn dzz
24 1.950330 1 Zn px 57 -1.796523 1 Zn dyy
179 1.629199 3 S px 8 -1.284865 1 Zn s
5 -1.263379 1 Zn s 4 -1.124321 1 Zn s
Vector 59 Occ=0.000000D+00 E= 1.397628D-01
MO Center= -1.0D+00, 4.1D-01, -7.4D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.020867 2 S dyz 153 0.880668 2 S dxz
190 0.603646 3 S dxz 58 -0.567097 1 Zn dyz
135 0.359025 2 S pz 26 -0.295554 1 Zn pz
181 0.253462 3 S pz 149 0.232412 2 S dyz
147 0.205458 2 S dxz 172 -0.181554 3 S pz
Vector 60 Occ=0.000000D+00 E= 1.430168D-01
MO Center= -7.5D-01, 4.5D-01, 6.0D-07, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.596759 1 Zn s 132 -3.129184 2 S s
133 -2.463473 2 S px 142 1.384497 2 S px
169 -1.168290 3 S s 25 1.123741 1 Zn py
179 1.089581 3 S px 162 -0.946287 3 S s
180 0.928187 3 S py 54 0.805592 1 Zn dxx
Vector 61 Occ=0.000000D+00 E= 1.634470D-01
MO Center= -1.3D+00, 1.5D-01, 3.0D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.245783 3 S s 143 2.230038 2 S py
134 -2.030591 2 S py 54 -1.775835 1 Zn dxx
7 -1.532932 1 Zn s 24 -1.322904 1 Zn px
132 1.315674 2 S s 25 -1.205496 1 Zn py
142 1.114662 2 S px 180 -1.050504 3 S py
Vector 62 Occ=0.000000D+00 E= 1.637798D-01
MO Center= -1.5D+00, 4.9D-01, -3.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.722675 2 S pz 135 -2.368554 2 S pz
141 -0.832684 2 S pz 181 -0.651796 3 S pz
172 0.475821 3 S pz 29 0.457546 1 Zn pz
155 0.381885 2 S dyz 178 0.276834 3 S pz
56 -0.245484 1 Zn dxz 153 -0.228209 2 S dxz
Vector 63 Occ=0.000000D+00 E= 1.848472D-01
MO Center= 8.7D-01, -2.2D-01, 3.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.945099 1 Zn s 54 -3.021597 1 Zn dxx
132 2.838834 2 S s 57 -2.535552 1 Zn dyy
179 -2.168018 3 S px 142 2.075174 2 S px
59 -2.061731 1 Zn dzz 8 -1.666081 1 Zn s
170 1.369202 3 S px 180 1.306646 3 S py
Vector 64 Occ=0.000000D+00 E= 1.849164D-01
MO Center= 1.5D+00, 5.1D-01, -3.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.780024 3 S pz 172 -2.356232 3 S pz
178 -0.838526 3 S pz 29 0.711878 1 Zn pz
135 -0.703422 2 S pz 144 0.581474 2 S pz
192 0.520722 3 S dyz 153 -0.355402 2 S dxz
155 0.249401 2 S dyz 190 0.142777 3 S dxz
Vector 65 Occ=0.000000D+00 E= 2.021434D-01
MO Center= 6.1D-01, 3.2D-01, -1.3D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.160099 2 S pz 192 -0.993667 3 S dyz
172 -0.882236 3 S pz 135 -0.857352 2 S pz
181 0.791806 3 S pz 155 -0.662777 2 S dyz
56 0.541488 1 Zn dxz 190 0.536178 3 S dxz
58 0.385696 1 Zn dyz 153 0.333184 2 S dxz
Vector 66 Occ=0.000000D+00 E= 2.068341D-01
MO Center= 3.8D-01, 6.2D-01, 1.2D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.117087 1 Zn s 54 -3.333099 1 Zn dxx
57 -3.036659 1 Zn dyy 59 -2.830269 1 Zn dzz
132 -2.634340 2 S s 180 -2.563961 3 S py
8 -2.488940 1 Zn s 171 2.078914 3 S py
133 -1.979650 2 S px 134 1.869548 2 S py
Vector 67 Occ=0.000000D+00 E= 2.396820D-01
MO Center= 3.6D-01, -1.2D-01, 1.2D-06, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.303777 1 Zn s 169 -8.318722 3 S s
132 -3.444134 2 S s 170 2.910265 3 S px
25 2.683309 1 Zn py 59 -2.215505 1 Zn dzz
24 1.957732 1 Zn px 162 1.787191 3 S s
171 1.308370 3 S py 55 1.301157 1 Zn dxy
Vector 68 Occ=0.000000D+00 E= 2.487373D-01
MO Center= -3.2D-01, 3.3D-01, 9.8D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.181149 2 S s 125 -5.305821 2 S s
7 -5.257013 1 Zn s 169 -2.608795 3 S s
162 2.397515 3 S s 24 1.969840 1 Zn px
124 1.719697 2 S s 133 1.679363 2 S px
59 1.171286 1 Zn dzz 154 1.132762 2 S dyy
Vector 69 Occ=0.000000D+00 E= 2.664736D-01
MO Center= -5.3D-02, 1.8D-01, -6.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.301296 3 S s 179 -2.172942 3 S px
142 -1.837009 2 S px 132 -1.789846 2 S s
24 -1.693945 1 Zn px 125 1.624528 2 S s
7 -1.193378 1 Zn s 133 1.194775 2 S px
55 -1.181209 1 Zn dxy 171 -1.165461 3 S py
Vector 70 Occ=0.000000D+00 E= 2.910809D-01
MO Center= -1.9D-01, 7.3D-02, 1.7D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.310177 1 Zn dxz 144 1.515729 2 S pz
192 0.937869 3 S dyz 153 0.851861 2 S dxz
50 -0.699153 1 Zn dxz 155 -0.659678 2 S dyz
58 -0.631900 1 Zn dyz 181 -0.613209 3 S pz
135 -0.509520 2 S pz 32 0.340348 1 Zn dxz
Vector 71 Occ=0.000000D+00 E= 3.030230D-01
MO Center= 6.0D-01, 1.0D-01, 9.8D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.548860 3 S s 7 4.318696 1 Zn s
125 3.354531 2 S s 54 -3.046325 1 Zn dxx
57 -2.561466 1 Zn dyy 59 -1.768161 1 Zn dzz
161 -1.619890 3 S s 169 -1.267619 3 S s
188 -1.234589 3 S dxx 25 -1.172826 1 Zn py
Vector 72 Occ=0.000000D+00 E= 3.031266D-01
MO Center= 8.6D-01, 2.1D-01, -1.0D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.549910 3 S pz 190 -1.239442 3 S dxz
58 -1.220442 1 Zn dyz 56 -1.136169 1 Zn dxz
153 0.606107 2 S dxz 172 -0.591001 3 S pz
52 0.508929 1 Zn dyz 144 0.467211 2 S pz
50 0.417638 1 Zn dxz 17 -0.398130 1 Zn pz
Vector 73 Occ=0.000000D+00 E= 3.152815D-01
MO Center= 1.4D-01, -5.7D-02, 1.7D-06, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 6.791844 1 Zn px 132 5.296013 2 S s
169 -4.882047 3 S s 55 4.423518 1 Zn dxy
162 -3.123936 3 S s 125 2.970330 2 S s
133 1.846644 2 S px 170 1.768375 3 S px
134 -1.476567 2 S py 171 1.231806 3 S py
Vector 74 Occ=0.000000D+00 E= 3.815730D-01
MO Center= 3.9D-01, 1.7D-03, 3.0D-07, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.304226 2 S s 162 3.311807 3 S s
54 -2.940516 1 Zn dxx 180 -2.021861 3 S py
143 -1.914326 2 S py 4 1.438285 1 Zn s
57 1.351119 1 Zn dyy 132 1.237866 2 S s
5 1.022193 1 Zn s 124 -0.923704 2 S s
Vector 75 Occ=0.000000D+00 E= 4.780505D-01
MO Center= -1.3D+00, 1.6D-01, 1.3D-07, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.220805 2 S s 142 3.561497 2 S px
4 3.149211 1 Zn s 55 2.891754 1 Zn dxy
5 2.696312 1 Zn s 7 -2.510452 1 Zn s
24 2.456464 1 Zn px 124 -2.217611 2 S s
15 1.912160 1 Zn px 132 1.842178 2 S s
Vector 76 Occ=0.000000D+00 E= 4.966795D-01
MO Center= 1.4D+00, 2.5D-01, 4.2D-08, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.017470 3 S s 4 4.620033 1 Zn s
7 -4.231859 1 Zn s 5 4.117290 1 Zn s
179 -3.429829 3 S px 59 2.828402 1 Zn dzz
55 -2.289202 1 Zn dxy 161 -2.180213 3 S s
24 -2.040210 1 Zn px 169 1.989820 3 S s
Vector 77 Occ=0.000000D+00 E= 5.345023D-01
MO Center= -7.0D-03, -3.8D-01, -7.1D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.750530 1 Zn dyz 58 -1.577604 1 Zn dyz
34 -1.332853 1 Zn dyz 40 0.650076 1 Zn dyz
135 0.384653 2 S pz 153 -0.373171 2 S dxz
172 0.365081 3 S pz 190 0.339817 3 S dxz
116 0.270256 1 Zn gyyyz 118 0.269769 1 Zn gyzzz
Vector 78 Occ=0.000000D+00 E= 5.713390D-01
MO Center= 3.2D-02, -1.9D-01, 1.1D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.898074 1 Zn s 132 -2.689294 2 S s
169 -2.484241 3 S s 51 -1.496018 1 Zn dyy
25 1.419281 1 Zn py 53 1.070213 1 Zn dzz
59 -1.004429 1 Zn dzz 133 -0.858183 2 S px
170 0.768717 3 S px 33 0.681894 1 Zn dyy
Vector 79 Occ=0.000000D+00 E= 5.926947D-01
MO Center= 4.7D-02, -4.4D-01, 6.0D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.901779 1 Zn dxz 56 -1.514844 1 Zn dxz
32 -1.343466 1 Zn dxz 38 0.666617 1 Zn dxz
190 0.600174 3 S dxz 153 0.514052 2 S dxz
192 0.356803 3 S dyz 155 -0.314277 2 S dyz
114 0.276456 1 Zn gxzzz 112 0.272703 1 Zn gxyyz
Vector 80 Occ=0.000000D+00 E= 6.086635D-01
MO Center= -2.4D-02, -4.4D-01, 7.1D-08, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.001833 1 Zn s 7 -8.906610 1 Zn s
54 8.330761 1 Zn dxx 4 7.809126 1 Zn s
57 7.649920 1 Zn dyy 59 7.062614 1 Zn dzz
162 -3.866409 3 S s 125 -3.237771 2 S s
3 2.889027 1 Zn s 6 2.073276 1 Zn s
Vector 81 Occ=0.000000D+00 E= 7.415754D-01
MO Center= 3.3D-02, -5.2D-01, 3.3D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.406086 1 Zn s 169 -4.872818 3 S s
132 -4.551910 2 S s 25 2.986357 1 Zn py
48 -2.947669 1 Zn dxx 162 2.523244 3 S s
170 2.102561 3 S px 125 2.075718 2 S s
59 -1.944234 1 Zn dzz 133 -1.921503 2 S px
Vector 82 Occ=0.000000D+00 E= 7.487802D-01
MO Center= 2.0D-03, -5.1D-01, -3.7D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.567425 1 Zn pz 82 -1.551163 1 Zn fxxz
87 -1.434944 1 Zn fyyz 26 -1.374271 1 Zn pz
89 -1.375384 1 Zn fzzz 20 0.982765 1 Zn pz
14 0.882798 1 Zn pz 23 -0.353720 1 Zn pz
172 0.337689 3 S pz 135 0.333916 2 S pz
Vector 83 Occ=0.000000D+00 E= 7.619823D-01
MO Center= 4.3D-02, -5.0D-01, -2.4D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.970562 1 Zn px 132 3.509912 2 S s
15 -3.230617 1 Zn px 169 -3.120320 3 S s
49 -3.060769 1 Zn dxy 18 -2.360832 1 Zn px
80 1.923720 1 Zn fxxx 83 1.912093 1 Zn fxyy
12 -1.684527 1 Zn px 85 1.688357 1 Zn fxzz
Vector 84 Occ=0.000000D+00 E= 8.074485D-01
MO Center= -4.3D-02, -6.4D-01, 2.5D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.558180 1 Zn dxx 4 2.748192 1 Zn s
5 2.756265 1 Zn s 7 -2.586845 1 Zn s
57 2.348701 1 Zn dyy 59 2.082273 1 Zn dzz
86 -1.200545 1 Zn fyyy 16 1.173419 1 Zn py
88 -1.137587 1 Zn fyzz 132 -1.121211 2 S s
Vector 85 Occ=0.000000D+00 E= 8.467669D-01
MO Center= 1.0D-01, -1.6D-01, -7.9D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.865123 1 Zn dxy 169 2.878714 3 S s
24 -2.594334 1 Zn px 132 -2.521932 2 S s
55 -2.321693 1 Zn dxy 162 -1.061216 3 S s
125 1.037082 2 S s 31 -1.016738 1 Zn dxy
170 -0.882703 3 S px 133 -0.808247 2 S px
Vector 86 Occ=0.000000D+00 E= 1.253954D+00
MO Center= -1.5D+00, 4.5D-01, 2.1D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.395911 2 S s 151 -3.796990 2 S dxx
154 -3.660155 2 S dyy 156 -3.606071 2 S dzz
162 -2.412982 3 S s 132 -1.821956 2 S s
123 -1.483937 2 S s 7 1.302295 1 Zn s
55 1.145870 1 Zn dxy 142 1.065322 2 S px
Vector 87 Occ=0.000000D+00 E= 1.292003D+00
MO Center= 1.5D+00, 4.4D-01, 1.2D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.555808 3 S s 125 3.791105 2 S s
188 -3.797536 3 S dxx 191 -3.689920 3 S dyy
193 -3.623705 3 S dzz 4 2.136709 1 Zn s
7 1.911949 1 Zn s 169 -1.842267 3 S s
160 -1.484566 3 S s 54 -1.236895 1 Zn dxx
Vector 88 Occ=0.000000D+00 E= 1.344765D+00
MO Center= -1.1D+00, 9.0D-02, -1.6D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.002734 1 Zn fxyz 141 -1.438924 2 S pz
144 1.382173 2 S pz 138 1.327096 2 S pz
135 -0.791786 2 S pz 82 -0.770183 1 Zn fxxz
56 0.360283 1 Zn dxz 89 0.343177 1 Zn fzzz
131 -0.310991 2 S pz 147 0.243291 2 S dxz
Vector 89 Occ=0.000000D+00 E= 1.349131D+00
MO Center= -6.9D-01, 9.3D-02, 2.0D-06, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.359864 1 Zn fxyy 140 -1.166177 2 S py
143 1.119856 2 S py 137 1.072963 2 S py
134 -0.764971 2 S py 142 0.766496 2 S px
139 -0.726690 2 S px 136 0.627884 2 S px
162 0.609865 3 S s 88 0.588105 1 Zn fyzz
Vector 90 Occ=0.000000D+00 E= 1.369513D+00
MO Center= 5.1D-01, -2.2D-01, -7.1D-07, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.727546 1 Zn fyyz 82 -1.313800 1 Zn fxxz
84 -1.270985 1 Zn fxyz 178 -0.961118 3 S pz
181 0.951828 3 S pz 175 0.906695 3 S pz
172 -0.551911 3 S pz 168 -0.214641 3 S pz
56 -0.207161 1 Zn dxz 186 -0.195684 3 S dyz
Vector 91 Occ=0.000000D+00 E= 1.375363D+00
MO Center= 4.3D-01, -2.4D-01, -1.2D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.816678 1 Zn fyyz 84 1.060799 1 Zn fxyz
178 0.886332 3 S pz 181 -0.879142 3 S pz
175 -0.832259 3 S pz 89 -0.819067 1 Zn fzzz
172 0.509599 3 S pz 82 0.235920 1 Zn fxxz
184 0.224528 3 S dxz 144 -0.222417 2 S pz
Vector 92 Occ=0.000000D+00 E= 1.377936D+00
MO Center= 1.7D-01, -3.7D-01, 2.9D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.239693 1 Zn fyzz 86 -0.767304 1 Zn fyyy
162 0.581354 3 S s 125 0.554720 2 S s
180 0.511224 3 S py 177 -0.486461 3 S py
174 0.471190 3 S py 83 -0.466320 1 Zn fxyy
179 -0.361882 3 S px 171 -0.332551 3 S py
Vector 93 Occ=0.000000D+00 E= 1.472062D+00
MO Center= 9.7D-02, 2.9D-01, 2.0D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.231184 1 Zn s 7 -4.017172 1 Zn s
5 3.091805 1 Zn s 59 2.088458 1 Zn dzz
54 2.058226 1 Zn dxx 57 1.875149 1 Zn dyy
3 1.858690 1 Zn s 51 1.517858 1 Zn dyy
48 1.350653 1 Zn dxx 53 1.272727 1 Zn dzz
Vector 94 Occ=0.000000D+00 E= 1.482308D+00
MO Center= -8.7D-01, 6.3D-02, 2.4D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.846421 1 Zn s 5 5.564390 1 Zn s
57 3.358399 1 Zn dyy 59 3.355606 1 Zn dzz
3 3.261370 1 Zn s 54 3.189629 1 Zn dxx
7 -3.045260 1 Zn s 48 2.943590 1 Zn dxx
51 2.328216 1 Zn dyy 53 2.236697 1 Zn dzz
Vector 95 Occ=0.000000D+00 E= 1.503379D+00
MO Center= 7.7D-01, 2.6D-02, 1.9D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 6.198768 1 Zn s 5 4.436692 1 Zn s
59 2.726089 1 Zn dzz 7 -2.709893 1 Zn s
57 2.723064 1 Zn dyy 54 2.638945 1 Zn dxx
3 2.587506 1 Zn s 48 2.224626 1 Zn dxx
51 1.867821 1 Zn dyy 53 1.813474 1 Zn dzz
Vector 96 Occ=0.000000D+00 E= 1.535659D+00
MO Center= -8.1D-01, 5.5D-02, -1.8D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.601700 1 Zn fxyz 141 1.398713 2 S pz
138 -1.144087 2 S pz 144 -0.990749 2 S pz
82 -0.870920 1 Zn fxxz 135 0.595596 2 S pz
178 -0.492014 3 S pz 147 0.422515 2 S dxz
175 0.414752 3 S pz 89 0.355169 1 Zn fzzz
Vector 97 Occ=0.000000D+00 E= 1.565955D+00
MO Center= 9.4D-01, 8.5D-02, -4.8D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.518365 1 Zn fxxz 178 -1.503576 3 S pz
84 1.263076 1 Zn fxyz 175 1.238296 3 S pz
181 1.100770 3 S pz 172 -0.669914 3 S pz
89 -0.624485 1 Zn fzzz 141 -0.427952 2 S pz
144 0.355801 2 S pz 184 0.349703 3 S dxz
Vector 98 Occ=0.000000D+00 E= 1.614536D+00
MO Center= 3.6D-01, 8.3D-02, 1.3D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.931494 1 Zn fxyy 4 1.423456 1 Zn s
7 -1.128732 1 Zn s 177 -1.076324 3 S py
5 1.062911 1 Zn s 174 0.854601 3 S py
180 0.813214 3 S py 54 0.766402 1 Zn dxx
59 0.730200 1 Zn dzz 57 0.716250 1 Zn dyy
Vector 99 Occ=0.000000D+00 E= 1.627964D+00
MO Center= 1.0D-01, -1.3D-01, 7.8D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.032685 1 Zn s 5 8.892330 1 Zn s
7 -6.842827 1 Zn s 54 6.294555 1 Zn dxx
57 6.031394 1 Zn dyy 59 5.874118 1 Zn dzz
3 5.224666 1 Zn s 53 4.028844 1 Zn dzz
51 4.001783 1 Zn dyy 48 3.883677 1 Zn dxx
Vector 100 Occ=0.000000D+00 E= 1.831622D+00
MO Center= -8.0D-01, 2.2D-01, 1.9D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.950027 1 Zn fxzz 49 -1.143113 1 Zn dxy
139 -1.143042 2 S px 15 -1.093543 1 Zn px
176 -1.050707 3 S px 146 0.945343 2 S dxy
18 -0.782744 1 Zn px 188 0.737199 3 S dxx
151 -0.683066 2 S dxx 154 -0.630732 2 S dyy
Vector 101 Occ=0.000000D+00 E= 1.843442D+00
MO Center= -1.7D+00, 4.8D-01, -7.3D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.611261 2 S dyz 155 -1.042466 2 S dyz
147 0.932369 2 S dxz 153 -0.620614 2 S dxz
84 -0.495336 1 Zn fxyz 186 -0.267039 3 S dyz
184 0.263131 3 S dxz 87 0.220661 1 Zn fyyz
82 -0.216575 1 Zn fxxz 181 -0.170759 3 S pz
Vector 102 Occ=0.000000D+00 E= 1.873521D+00
MO Center= -1.1D+00, 3.3D-01, -2.7D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.414664 1 Zn fxzz 139 -1.182936 2 S px
15 -1.017265 1 Zn px 162 0.973842 3 S s
156 -0.930009 2 S dzz 55 -0.916352 1 Zn dxy
176 -0.876229 3 S px 49 -0.823955 1 Zn dxy
18 -0.741917 1 Zn px 150 0.706169 2 S dzz
Vector 103 Occ=0.000000D+00 E= 1.905681D+00
MO Center= 1.7D+00, 4.6D-01, 2.3D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.646934 3 S dyz 192 -1.070096 3 S dyz
184 -0.846612 3 S dxz 190 0.545725 3 S dxz
149 0.418310 2 S dyz 82 -0.347318 1 Zn fxxz
84 0.332268 1 Zn fxyz 155 -0.306867 2 S dyz
87 0.298941 1 Zn fyyz 58 0.181333 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.917035D+00
MO Center= 1.6D+00, 4.5D-01, -2.7D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.961609 2 S s 187 0.929610 3 S dzz
193 -0.797220 3 S dzz 55 0.698454 1 Zn dxy
185 -0.699062 3 S dyy 183 0.577367 3 S dxy
24 0.556840 1 Zn px 189 -0.525755 3 S dxy
176 0.498339 3 S px 132 0.487873 2 S s
Vector 105 Occ=0.000000D+00 E= 1.939887D+00
MO Center= 1.8D-01, -4.6D-02, 1.6D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.734107 1 Zn s 48 2.116409 1 Zn dxx
81 2.078428 1 Zn fxxy 5 1.616721 1 Zn s
176 1.496369 3 S px 3 1.362735 1 Zn s
51 1.314726 1 Zn dyy 54 1.269355 1 Zn dxx
53 1.196682 1 Zn dzz 35 -1.100815 1 Zn dzz
Vector 106 Occ=0.000000D+00 E= 2.003599D+00
MO Center= -8.3D-01, 3.6D-01, 9.1D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.041515 1 Zn fxyy 146 -0.844309 2 S dxy
49 0.786193 1 Zn dxy 148 0.705508 2 S dyy
152 0.691611 2 S dxy 154 -0.675804 2 S dyy
37 0.645574 1 Zn dxy 145 -0.636109 2 S dxx
162 -0.636354 3 S s 151 0.608801 2 S dxx
Vector 107 Occ=0.000000D+00 E= 2.013135D+00
MO Center= -1.7D+00, 4.1D-01, -4.9D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.625600 2 S dxz 153 -1.459318 2 S dxz
84 -0.983224 1 Zn fxyz 149 -0.894888 2 S dyz
155 0.791794 2 S dyz 82 0.542583 1 Zn fxxz
50 -0.530425 1 Zn dxz 38 -0.369980 1 Zn dxz
32 0.358936 1 Zn dxz 89 -0.341593 1 Zn fzzz
Vector 108 Occ=0.000000D+00 E= 2.046005D+00
MO Center= 1.7D+00, 4.0D-01, -3.8D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.650391 3 S dxz 190 -1.482847 3 S dxz
84 -1.004288 1 Zn fxyz 186 0.875843 3 S dyz
192 -0.786595 3 S dyz 50 -0.646849 1 Zn dxz
38 -0.546872 1 Zn dxz 82 -0.524306 1 Zn fxxz
32 0.509107 1 Zn dxz 89 0.328524 1 Zn fzzz
Vector 109 Occ=0.000000D+00 E= 2.072879D+00
MO Center= 8.6D-01, 3.3D-01, 1.8D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.637428 1 Zn s 189 1.180128 3 S dxy
5 1.092420 1 Zn s 183 -1.096497 3 S dxy
152 -1.034943 2 S dxy 33 -1.016112 1 Zn dyy
48 -0.900373 1 Zn dxx 39 0.880935 1 Zn dyy
51 0.834363 1 Zn dyy 146 0.780910 2 S dxy
Vector 110 Occ=0.000000D+00 E= 2.103302D+00
MO Center= 9.8D-03, -4.8D-01, -1.7D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.726786 1 Zn dyz 34 -3.982429 1 Zn dyz
52 2.500484 1 Zn dyz 116 1.519371 1 Zn gyyyz
118 1.523279 1 Zn gyzzz 109 1.510824 1 Zn gxxyz
46 -1.385337 1 Zn dyz 58 -0.925058 1 Zn dyz
94 0.217829 1 Zn gxxyz 101 0.215603 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.124788D+00
MO Center= 3.6D-02, -4.1D-01, -1.9D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.562147 1 Zn s 39 -2.502886 1 Zn dyy
41 2.066295 1 Zn dzz 33 2.050854 1 Zn dyy
35 -1.812849 1 Zn dzz 51 -1.373941 1 Zn dyy
132 -1.356854 2 S s 169 -1.328159 3 S s
53 1.215713 1 Zn dzz 25 1.003488 1 Zn py
Vector 112 Occ=0.000000D+00 E= 2.144887D+00
MO Center= 1.6D-02, -5.3D-01, 4.5D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.810293 1 Zn dxz 32 -4.081913 1 Zn dxz
50 2.725187 1 Zn dxz 114 1.547475 1 Zn gxzzz
107 1.534259 1 Zn gxxxz 112 1.532244 1 Zn gxyyz
44 -1.411683 1 Zn dxz 56 -1.135871 1 Zn dxz
84 0.322560 1 Zn fxyz 92 0.220647 1 Zn gxxxz
Vector 113 Occ=0.000000D+00 E= 2.190942D+00
MO Center= -1.2D-01, -6.5D-02, 1.2D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.549296 1 Zn s 48 -2.539609 1 Zn dxx
5 2.310800 1 Zn s 7 2.201188 1 Zn s
81 -1.821843 1 Zn fxxy 139 1.760302 2 S px
125 1.718491 2 S s 36 -1.608399 1 Zn dxx
54 1.608737 1 Zn dxx 132 -1.445074 2 S s
Vector 114 Occ=0.000000D+00 E= 2.215977D+00
MO Center= 1.4D-02, -3.3D-01, -2.3D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.807299 1 Zn dxy 37 3.920948 1 Zn dxy
31 -3.486382 1 Zn dxy 15 2.557818 1 Zn px
85 -2.303153 1 Zn fxzz 24 -2.230363 1 Zn px
169 2.208315 3 S s 18 1.966899 1 Zn px
176 1.816278 3 S px 162 -1.589714 3 S s
Vector 115 Occ=0.000000D+00 E= 2.325038D+00
MO Center= -5.4D-01, -4.0D-02, 1.1D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.164802 1 Zn dxy 31 -2.742914 1 Zn dxy
132 -2.578383 2 S s 125 -2.423267 2 S s
24 -1.939081 1 Zn px 7 1.878272 1 Zn s
55 -1.776478 1 Zn dxy 124 1.348062 2 S s
152 1.100807 2 S dxy 162 1.101007 3 S s
Vector 116 Occ=0.000000D+00 E= 2.347853D+00
MO Center= 8.0D-01, -5.9D-02, 5.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.631440 1 Zn s 162 -2.705612 3 S s
169 -2.326368 3 S s 4 -2.277526 1 Zn s
30 2.019628 1 Zn dxx 36 -1.842231 1 Zn dxx
41 1.423564 1 Zn dzz 48 -1.310329 1 Zn dxx
161 1.292118 3 S s 37 -1.211635 1 Zn dxy
Vector 117 Occ=0.000000D+00 E= 3.539995D+00
MO Center= -9.5D-01, 4.4D-01, -2.5D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 6.599811 2 S s 125 6.596457 2 S s
161 -3.710072 3 S s 162 -3.270334 3 S s
151 -3.073926 2 S dxx 154 -3.031393 2 S dyy
156 -3.029291 2 S dzz 123 -2.664751 2 S s
145 -2.431335 2 S dxx 148 -2.412358 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.625612D+00
MO Center= 9.3D-01, 4.5D-01, -7.2D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.196019 3 S s 161 6.539600 3 S s
125 4.450444 2 S s 124 3.664118 2 S s
193 -3.144449 3 S dzz 188 -3.116548 3 S dxx
191 -3.121476 3 S dyy 160 -2.703580 3 S s
7 2.638544 1 Zn s 182 -2.444219 3 S dxx
Vector 119 Occ=0.000000D+00 E= 3.731175D+00
MO Center= 2.8D-03, -5.1D-01, 3.1D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.454475 1 Zn fxxz 77 1.430430 1 Zn fyyz
79 1.408621 1 Zn fzzz 14 -1.220129 1 Zn pz
87 -0.933647 1 Zn fyyz 89 -0.932239 1 Zn fzzz
82 -0.925091 1 Zn fxxz 17 0.538845 1 Zn pz
26 -0.492113 1 Zn pz 23 -0.397225 1 Zn pz
Vector 120 Occ=0.000000D+00 E= 3.805347D+00
MO Center= -5.1D-04, -4.5D-01, -1.1D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.921434 1 Zn s 76 -1.451297 1 Zn fyyy
78 -1.443183 1 Zn fyzz 71 -1.249733 1 Zn fxxy
4 -1.232353 1 Zn s 81 1.231947 1 Zn fxxy
13 1.194841 1 Zn py 86 0.953418 1 Zn fyyy
54 -0.939459 1 Zn dxx 88 0.923341 1 Zn fyzz
Vector 121 Occ=0.000000D+00 E= 3.928639D+00
MO Center= 1.1D-02, -4.4D-01, -1.9D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.634456 1 Zn fxzz 70 1.359139 1 Zn fxxx
73 1.358463 1 Zn fxyy 12 -1.313109 1 Zn px
161 1.115205 3 S s 80 -1.041642 1 Zn fxxx
83 -1.005900 1 Zn fxyy 49 -0.938676 1 Zn dxy
124 -0.938961 2 S s 85 -0.772025 1 Zn fxzz
Vector 122 Occ=0.000000D+00 E= 4.167838D+00
MO Center= 1.1D-02, -5.6D-01, 8.5D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.539836 1 Zn s 3 14.531760 1 Zn s
48 11.127463 1 Zn dxx 51 10.997731 1 Zn dyy
53 10.947857 1 Zn dzz 6 -10.548346 1 Zn s
5 9.339359 1 Zn s 59 6.090160 1 Zn dzz
57 6.059617 1 Zn dyy 54 5.982918 1 Zn dxx
Vector 123 Occ=0.000000D+00 E= 4.663337D+00
MO Center= 3.0D-03, -5.0D-01, -1.7D-08, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.927474 1 Zn fyyz 87 -1.621808 1 Zn fyyz
72 -0.747727 1 Zn fxxz 79 -0.731407 1 Zn fzzz
82 0.420761 1 Zn fxxz 89 0.413619 1 Zn fzzz
67 0.163814 1 Zn fyyz 192 0.053714 3 S dyz
155 0.050771 2 S dyz 74 -0.046821 1 Zn fxyz
Vector 124 Occ=0.000000D+00 E= 4.669510D+00
MO Center= 2.9D-03, -5.0D-01, -2.1D-08, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.765728 1 Zn fyzz 88 -1.569661 1 Zn fyzz
76 -1.003678 1 Zn fyyy 86 0.542773 1 Zn fyyy
71 0.286226 1 Zn fxxy 81 -0.181869 1 Zn fxxy
68 0.155318 1 Zn fyzz 16 0.076956 1 Zn py
125 -0.074444 2 S s 189 0.070651 3 S dxy
Vector 125 Occ=0.000000D+00 E= 4.738022D+00
MO Center= -1.3D-03, -4.8D-01, -3.3D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.670995 1 Zn fxyz 84 -2.830842 1 Zn fxyz
64 0.265145 1 Zn fxyz 72 -0.245076 1 Zn fxxz
153 -0.230981 2 S dxz 190 -0.202976 3 S dxz
50 -0.185427 1 Zn dxz 56 -0.142160 1 Zn dxz
82 0.142593 1 Zn fxxz 141 -0.118793 2 S pz
Vector 126 Occ=0.000000D+00 E= 4.753168D+00
MO Center= 7.2D-03, -5.0D-01, 1.5D-08, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.852933 1 Zn fxxz 82 -1.684646 1 Zn fxxz
79 -0.970232 1 Zn fzzz 89 0.665880 1 Zn fzzz
74 0.392397 1 Zn fxyz 84 -0.241745 1 Zn fxyz
190 -0.215209 3 S dxz 153 0.175842 2 S dxz
62 0.161913 1 Zn fxxz 192 -0.145369 3 S dyz
Vector 127 Occ=0.000000D+00 E= 4.788475D+00
MO Center= 3.5D-03, -4.7D-01, -3.8D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.027331 1 Zn fxyy 83 -1.896089 1 Zn fxyy
70 -0.735242 1 Zn fxxx 75 -0.628959 1 Zn fxzz
80 0.508004 1 Zn fxxx 85 0.466105 1 Zn fxzz
24 -0.359706 1 Zn px 49 -0.334552 1 Zn dxy
169 0.324447 3 S s 132 -0.320583 2 S s
Vector 128 Occ=0.000000D+00 E= 4.886305D+00
MO Center= 5.4D-04, -5.0D-01, 1.9D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.753731 1 Zn fxzz 85 -2.420229 1 Zn fxzz
49 1.174090 1 Zn dxy 70 -1.157101 1 Zn fxxx
15 1.029083 1 Zn px 125 0.872543 2 S s
162 -0.852866 3 S s 18 0.733645 1 Zn px
139 0.611610 2 S px 176 0.603904 3 S px
Vector 129 Occ=0.000000D+00 E= 5.048764D+00
MO Center= 3.8D-03, -4.5D-01, -1.4D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.208070 1 Zn fxxy 81 -2.508987 1 Zn fxxy
48 -2.119807 1 Zn dxx 4 -1.440461 1 Zn s
3 -1.185599 1 Zn s 51 -1.127777 1 Zn dyy
162 1.113356 3 S s 125 1.070769 2 S s
7 1.061578 1 Zn s 88 0.994580 1 Zn fyzz
Vector 130 Occ=0.000000D+00 E= 6.003806D+00
MO Center= 3.6D-03, -5.0D-01, 1.6D-08, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.360201 1 Zn dyz 40 -4.002982 1 Zn dyz
116 -3.420769 1 Zn gyyyz 118 -3.421413 1 Zn gyzzz
109 -3.361155 1 Zn gxxyz 46 1.696623 1 Zn dyz
52 -1.433240 1 Zn dyz 58 0.468442 1 Zn dyz
26 0.105907 1 Zn pz 32 -0.088068 1 Zn dxz
Vector 131 Occ=0.000000D+00 E= 6.017950D+00
MO Center= 3.5D-03, -4.9D-01, 3.9D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.965295 1 Zn dyy 35 -2.350136 1 Zn dzz
39 -2.238516 1 Zn dyy 115 -1.899411 1 Zn gyyyy
110 1.841410 1 Zn gxxzz 41 1.744512 1 Zn dzz
108 -1.484928 1 Zn gxxyy 119 1.476173 1 Zn gzzzz
7 1.258211 1 Zn s 45 0.952315 1 Zn dyy
Vector 132 Occ=0.000000D+00 E= 6.034778D+00
MO Center= 3.4D-03, -5.2D-01, 9.0D-08, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.483167 1 Zn dxz 38 -4.124973 1 Zn dxz
114 -3.495097 1 Zn gxzzz 112 -3.442399 1 Zn gxyyz
107 -3.418071 1 Zn gxxxz 44 1.739380 1 Zn dxz
50 -1.583337 1 Zn dxz 56 0.575021 1 Zn dxz
84 -0.168878 1 Zn fxyz 74 0.137680 1 Zn fxyz
Vector 133 Occ=0.000000D+00 E= 6.112769D+00
MO Center= -3.0D-03, -5.5D-01, 1.8D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.267616 1 Zn dxx 36 -2.517533 1 Zn dxx
7 2.266238 1 Zn s 35 -2.209706 1 Zn dzz
105 -2.018000 1 Zn gxxxx 117 1.980603 1 Zn gyyzz
41 1.680898 1 Zn dzz 108 -1.406733 1 Zn gxxyy
119 1.331217 1 Zn gzzzz 169 -1.286331 3 S s
Vector 134 Occ=0.000000D+00 E= 6.119980D+00
MO Center= 1.2D-02, -5.3D-01, -3.2D-08, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.843138 1 Zn dxy 37 -4.489030 1 Zn dxy
113 -3.697321 1 Zn gxyzz 111 -3.610382 1 Zn gxyyy
106 -3.476701 1 Zn gxxxy 49 -2.184650 1 Zn dxy
43 1.864313 1 Zn dxy 24 1.547124 1 Zn px
132 1.346295 2 S s 169 -1.174074 3 S s
Vector 135 Occ=0.000000D+00 E= 7.074830D+00
MO Center= 2.7D-03, -5.0D-01, 1.2D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.135230 1 Zn gyyyz 112 -2.837315 1 Zn gxyyz
118 -2.810615 1 Zn gyzzz 109 -0.992234 1 Zn gxxyz
107 0.563611 1 Zn gxxxz 101 -0.482971 1 Zn gyyyz
97 0.436082 1 Zn gxyyz 103 0.431813 1 Zn gyzzz
114 0.376783 1 Zn gxzzz 94 0.152064 1 Zn gxxyz
Vector 136 Occ=0.000000D+00 E= 7.074870D+00
MO Center= 2.8D-03, -5.0D-01, 1.1D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.737038 1 Zn gyyzz 113 -1.377289 1 Zn gxyzz
115 -0.836868 1 Zn gyyyy 119 -0.715581 1 Zn gzzzz
102 -0.682133 1 Zn gyyzz 108 0.678602 1 Zn gxxyy
111 0.659183 1 Zn gxyyy 4 -0.497281 1 Zn s
98 0.212612 1 Zn gxyzz 106 -0.191629 1 Zn gxxxy
Vector 137 Occ=0.000000D+00 E= 7.075980D+00
MO Center= 3.7D-03, -5.0D-01, 1.7D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.766402 1 Zn gxyyz 107 -1.476232 1 Zn gxxxz
116 1.335271 1 Zn gyyyz 118 -1.103641 1 Zn gyzzz
97 -1.040487 1 Zn gxyyz 114 -0.771471 1 Zn gxzzz
109 -0.704423 1 Zn gxxyz 92 0.227879 1 Zn gxxxz
101 -0.205762 1 Zn gyyyz 103 0.169480 1 Zn gyzzz
Vector 138 Occ=0.000000D+00 E= 7.076893D+00
MO Center= 3.6D-03, -5.0D-01, 2.0D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.850235 1 Zn gxyzz 111 -2.824144 1 Zn gxyyy
117 1.089116 1 Zn gyyzz 98 -0.902823 1 Zn gxyzz
106 0.840498 1 Zn gxxxy 96 0.431475 1 Zn gxyyy
108 0.276343 1 Zn gxxyy 115 -0.207923 1 Zn gyyyy
119 -0.157543 1 Zn gzzzz 102 -0.153936 1 Zn gyyzz
Vector 139 Occ=0.000000D+00 E= 7.084061D+00
MO Center= 3.4D-03, -5.0D-01, 2.9D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.214695 1 Zn gxxyz 118 -1.671171 1 Zn gyzzz
94 -1.101281 1 Zn gxxyz 116 -0.659025 1 Zn gyyyz
107 -0.590954 1 Zn gxxxz 114 0.531166 1 Zn gxzzz
103 0.263477 1 Zn gyzzz 112 0.118103 1 Zn gxyyz
101 0.108045 1 Zn gyyyz 92 0.089009 1 Zn gxxxz
Vector 140 Occ=0.000000D+00 E= 7.086277D+00
MO Center= 3.6D-03, -5.0D-01, 1.7D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -3.272133 1 Zn gxzzz 107 3.101352 1 Zn gxxxz
109 1.221505 1 Zn gxxyz 112 0.910517 1 Zn gxyyz
99 0.514469 1 Zn gxzzz 92 -0.464192 1 Zn gxxxz
118 -0.333811 1 Zn gyzzz 94 -0.186261 1 Zn gxxyz
97 -0.127475 1 Zn gxyyz 32 -0.113446 1 Zn dxz
Vector 141 Occ=0.000000D+00 E= 7.089534D+00
MO Center= 3.6D-03, -5.0D-01, -2.8D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.336988 1 Zn gxxyy 110 2.021299 1 Zn gxxzz
117 -1.174825 1 Zn gyyzz 105 -1.040905 1 Zn gxxxx
93 -0.618214 1 Zn gxxyy 4 -0.475553 1 Zn s
115 -0.422098 1 Zn gyyyy 95 -0.270336 1 Zn gxxzz
102 0.235773 1 Zn gyyzz 48 -0.225245 1 Zn dxx
Vector 142 Occ=0.000000D+00 E= 7.100928D+00
MO Center= 3.6D-03, -5.0D-01, 1.0D-08, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.316190 1 Zn gxxzz 108 -2.685508 1 Zn gxxyy
119 -0.841438 1 Zn gzzzz 95 -0.761541 1 Zn gxxzz
105 -0.502230 1 Zn gxxxx 3 0.326255 1 Zn s
93 0.302376 1 Zn gxxyy 115 0.289749 1 Zn gyyyy
4 0.288155 1 Zn s 81 -0.252829 1 Zn fxxy
Vector 143 Occ=0.000000D+00 E= 7.129604D+00
MO Center= 3.8D-03, -5.0D-01, -1.3D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.097839 1 Zn gxyzz 106 -3.537100 1 Zn gxxxy
111 1.775664 1 Zn gxyyy 98 -0.661835 1 Zn gxyzz
49 -0.607296 1 Zn dxy 91 0.498109 1 Zn gxxxy
15 -0.393964 1 Zn px 31 0.394247 1 Zn dxy
85 0.382735 1 Zn fxzz 162 0.372088 3 S s
Vector 144 Occ=0.000000D+00 E= 8.018750D+00
MO Center= 3.3D-03, -5.4D-01, -4.7D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.279075 1 Zn s 3 27.127080 1 Zn s
6 -24.233133 1 Zn s 48 19.969038 1 Zn dxx
51 19.756162 1 Zn dyy 53 19.663110 1 Zn dzz
110 -17.391362 1 Zn gxxzz 117 -17.364122 1 Zn gyyzz
108 -17.256682 1 Zn gxxyy 39 -11.777538 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.198253D+01
MO Center= -1.4D+00, 4.8D-01, -6.1D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.823667 2 S s 125 3.286608 2 S s
122 -2.988630 2 S s 145 -2.252237 2 S dxx
148 -2.246681 2 S dyy 150 -2.243952 2 S dzz
161 -1.755505 3 S s 123 1.687162 2 S s
156 -1.618134 2 S dzz 154 -1.606484 2 S dyy
Vector 146 Occ=0.000000D+00 E= 1.204451D+01
MO Center= 1.4D+00, 4.8D-01, -1.7D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.833223 3 S s 162 3.500707 3 S s
159 -2.989478 3 S s 182 -2.269307 3 S dxx
185 -2.265934 3 S dyy 187 -2.260588 3 S dzz
124 1.778034 2 S s 160 1.668907 3 S s
193 -1.665175 3 S dzz 191 -1.647714 3 S dyy
Vector 147 Occ=0.000000D+00 E= 1.542227D+01
MO Center= 2.3D-03, -6.1D-01, -4.1D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.663634 1 Zn pz 23 3.967866 1 Zn pz
77 -3.238555 1 Zn fyyz 79 -3.238079 1 Zn fzzz
72 -3.152891 1 Zn fxxz 109 2.827963 1 Zn gxxyz
116 2.826920 1 Zn gyyyz 118 2.826458 1 Zn gyzzz
40 2.560698 1 Zn dyz 17 2.421812 1 Zn pz
Vector 148 Occ=0.000000D+00 E= 1.543295D+01
MO Center= 3.0D-03, -5.9D-01, -3.7D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.418920 1 Zn py 22 2.912856 1 Zn py
76 -2.380511 1 Zn fyyy 78 -2.382091 1 Zn fyzz
71 -2.299420 1 Zn fxxy 16 1.772983 1 Zn py
115 1.622685 1 Zn gyyyy 81 -1.567278 1 Zn fxxy
86 -1.546425 1 Zn fyyy 88 -1.550950 1 Zn fyzz
Vector 149 Occ=0.000000D+00 E= 1.544810D+01
MO Center= -3.2D-02, -4.9D-01, -2.0D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.993711 1 Zn gxxxz 112 2.993033 1 Zn gxyyz
114 2.991581 1 Zn gxzzz 38 2.752993 1 Zn dxz
99 -1.842301 1 Zn gxzzz 92 -1.832930 1 Zn gxxxz
97 -1.835057 1 Zn gxyyz 32 -1.568601 1 Zn dxz
14 1.389433 1 Zn pz 23 1.185020 1 Zn pz
Vector 150 Occ=0.000000D+00 E= 1.546464D+01
MO Center= 3.8D-02, -4.0D-01, 3.9D-07, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.598176 1 Zn pz 23 11.596671 1 Zn pz
72 -9.455295 1 Zn fxxz 77 -9.410329 1 Zn fyyz
79 -9.393049 1 Zn fzzz 17 7.019112 1 Zn pz
82 -6.142933 1 Zn fxxz 87 -6.156703 1 Zn fyyz
89 -6.161409 1 Zn fzzz 20 4.868903 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.549641D+01
MO Center= -1.0D-02, -5.3D-01, 3.4D-07, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.221329 1 Zn py 22 3.610242 1 Zn py
71 -3.072054 1 Zn fxxy 78 -2.930469 1 Zn fyzz
76 -2.880916 1 Zn fyyy 16 2.177401 1 Zn py
117 1.961634 1 Zn gyyzz 86 -1.912836 1 Zn fyyy
88 -1.897801 1 Zn fyzz 81 -1.836247 1 Zn fxxy
Vector 152 Occ=0.000000D+00 E= 1.550137D+01
MO Center= -8.3D-02, -4.9D-01, -6.2D-08, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.188891 1 Zn py 22 3.585428 1 Zn py
76 -2.930844 1 Zn fyyy 78 -2.919164 1 Zn fyzz
106 2.865703 1 Zn gxxxy 111 2.865290 1 Zn gxyyy
113 2.865286 1 Zn gxyzz 71 -2.824430 1 Zn fxxy
37 2.738574 1 Zn dxy 16 2.155254 1 Zn py
Vector 153 Occ=0.000000D+00 E= 1.550737D+01
MO Center= 9.1D-02, -4.0D-01, -9.7D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.486389 1 Zn py 22 10.686926 1 Zn py
76 -8.736351 1 Zn fyyy 78 -8.702835 1 Zn fyzz
71 -8.416998 1 Zn fxxy 16 6.423892 1 Zn py
81 -5.686986 1 Zn fxxy 86 -5.599679 1 Zn fyyy
88 -5.612973 1 Zn fyzz 19 4.404292 1 Zn py
Vector 154 Occ=0.000000D+00 E= 1.555955D+01
MO Center= -6.3D-03, -4.7D-01, 2.0D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 13.947768 1 Zn px 21 11.956939 1 Zn px
75 -10.045855 1 Zn fxzz 70 -9.606957 1 Zn fxxx
73 -9.638094 1 Zn fxyy 15 7.164264 1 Zn px
80 -6.265858 1 Zn fxxx 83 -6.257956 1 Zn fxyy
85 -6.125277 1 Zn fxzz 18 4.890697 1 Zn px
Vector 155 Occ=0.000000D+00 E= 1.560079D+01
MO Center= 3.0D-03, -5.0D-01, 8.7D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.695091 1 Zn fyyz 77 -1.506014 1 Zn fyyz
69 -0.682236 1 Zn fzzz 87 0.669163 1 Zn fyyz
62 -0.635677 1 Zn fxxz 79 0.442994 1 Zn fzzz
72 0.415527 1 Zn fxxz 89 -0.133844 1 Zn fzzz
82 -0.121354 1 Zn fxxz 64 -0.075623 1 Zn fxyz
Vector 156 Occ=0.000000D+00 E= 1.560375D+01
MO Center= 3.0D-03, -5.0D-01, 1.8D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.532654 1 Zn fyzz 78 -1.687899 1 Zn fyzz
66 -0.929708 1 Zn fyyy 88 0.473535 1 Zn fyzz
86 -0.355754 1 Zn fyyy 71 -0.339418 1 Zn fxxy
76 0.313342 1 Zn fyyy 13 0.308319 1 Zn py
22 0.269072 1 Zn py 61 0.199824 1 Zn fxxy
Vector 157 Occ=0.000000D+00 E= 1.563729D+01
MO Center= 2.1D-02, -4.8D-01, 1.4D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.713634 1 Zn gxxyy 110 7.718148 1 Zn gxxzz
117 7.639821 1 Zn gyyzz 6 7.278513 1 Zn s
4 -4.860483 1 Zn s 30 -3.984560 1 Zn dxx
33 -3.939081 1 Zn dyy 35 -3.940457 1 Zn dzz
105 3.896320 1 Zn gxxxx 115 3.818794 1 Zn gyyyy
Vector 158 Occ=0.000000D+00 E= 1.564087D+01
MO Center= 3.9D-03, -5.2D-01, 2.1D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.241006 1 Zn fxyz 74 -2.498588 1 Zn fxyz
84 1.107370 1 Zn fxyz 38 0.333111 1 Zn dxz
112 0.325041 1 Zn gxyyz 107 0.316296 1 Zn gxxxz
114 0.311153 1 Zn gxzzz 32 -0.219264 1 Zn dxz
97 -0.187058 1 Zn gxyyz 99 -0.184682 1 Zn gxzzz
Vector 159 Occ=0.000000D+00 E= 1.564830D+01
MO Center= 2.9D-03, -5.0D-01, 1.4D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.621874 1 Zn fxxz 72 -1.374681 1 Zn fxxz
69 -0.851366 1 Zn fzzz 82 0.779551 1 Zn fxxz
79 0.677779 1 Zn fzzz 14 -0.229037 1 Zn pz
23 -0.216791 1 Zn pz 109 0.198295 1 Zn gxxyz
40 0.194782 1 Zn dyz 77 0.188788 1 Zn fyyz
Vector 160 Occ=0.000000D+00 E= 1.566891D+01
MO Center= 3.0D-03, -5.2D-01, 1.4D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.653970 1 Zn fxyy 73 -1.906560 1 Zn fxyy
60 -0.763596 1 Zn fxxx 83 0.532495 1 Zn fxyy
12 0.459110 1 Zn px 65 -0.440221 1 Zn fxzz
80 -0.414975 1 Zn fxxx 37 0.386529 1 Zn dxy
21 0.374904 1 Zn px 111 0.359231 1 Zn gxyyy
Vector 161 Occ=0.000000D+00 E= 1.573520D+01
MO Center= 5.4D-03, -5.2D-01, -4.5D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.692792 1 Zn px 21 2.957106 1 Zn px
70 -2.961862 1 Zn fxxx 65 -2.663263 1 Zn fxzz
73 -2.583221 1 Zn fxyy 85 -2.543195 1 Zn fxzz
15 2.212440 1 Zn px 83 -1.637191 1 Zn fxyy
18 1.518269 1 Zn px 80 -1.436417 1 Zn fxxx
Vector 162 Occ=0.000000D+00 E= 1.582170D+01
MO Center= 3.3D-03, -5.2D-01, -1.3D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.237121 1 Zn fxxy 61 -2.565910 1 Zn fxxy
13 -2.268618 1 Zn py 22 -1.822852 1 Zn py
88 1.387300 1 Zn fyzz 16 -1.312501 1 Zn py
86 1.266583 1 Zn fyyy 76 1.147406 1 Zn fyyy
19 -0.959757 1 Zn py 68 0.960136 1 Zn fyzz
Vector 163 Occ=0.000000D+00 E= 1.701945D+01
MO Center= -1.9D+00, 4.9D-01, 2.7D-07, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.375039 2 S pz 128 -1.209005 2 S pz
138 -0.953332 2 S pz 141 0.597407 2 S pz
144 -0.408215 2 S pz 135 0.244160 2 S pz
84 0.111104 1 Zn fxyz 72 0.095314 1 Zn fxxz
74 -0.086455 1 Zn fxyz 64 0.084630 1 Zn fxyz
Vector 164 Occ=0.000000D+00 E= 1.702185D+01
MO Center= -1.9D+00, 4.9D-01, -2.7D-07, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.228089 2 S py 127 -1.079387 2 S py
137 -0.853855 2 S py 129 0.625837 2 S px
126 -0.549797 2 S px 140 0.540540 2 S py
136 -0.436234 2 S px 7 0.378080 1 Zn s
143 -0.379958 2 S py 139 0.278187 2 S px
Vector 165 Occ=0.000000D+00 E= 1.706025D+01
MO Center= 1.9D+00, 4.9D-01, -3.6D-08, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.375135 3 S pz 165 -1.209045 3 S pz
175 -0.953919 3 S pz 178 0.597909 3 S pz
181 -0.410259 3 S pz 172 0.246722 3 S pz
72 0.106525 1 Zn fxxz 84 -0.097724 1 Zn fxyz
131 0.084271 2 S pz 74 0.074312 1 Zn fxyz
Vector 166 Occ=0.000000D+00 E= 1.707541D+01
MO Center= 1.9D+00, 4.9D-01, 3.4D-08, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.236684 3 S py 164 -1.087083 3 S py
174 -0.861610 3 S py 166 -0.608076 3 S px
177 0.547649 3 S py 163 0.534678 3 S px
173 0.422636 3 S px 7 0.386915 1 Zn s
180 -0.380214 3 S py 176 -0.264226 3 S px
Vector 167 Occ=0.000000D+00 E= 1.725716D+01
MO Center= -1.5D+00, 4.8D-01, -3.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.186253 2 S px 126 -1.024955 2 S px
136 -0.925053 2 S px 139 0.834299 2 S px
130 -0.609693 2 S py 127 0.527013 2 S py
12 0.520339 1 Zn px 13 -0.522342 1 Zn py
6 0.481636 1 Zn s 137 0.474698 2 S py
Vector 168 Occ=0.000000D+00 E= 1.730240D+01
MO Center= 1.5D+00, 4.8D-01, 3.7D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.200867 3 S px 163 -1.036950 3 S px
12 1.009029 1 Zn px 173 -0.944274 3 S px
176 0.890354 3 S px 15 0.847762 1 Zn px
85 -0.650925 1 Zn fxzz 18 0.630292 1 Zn px
21 0.624833 1 Zn px 73 -0.615399 1 Zn fxyy
Vector 169 Occ=0.000000D+00 E= 1.934055D+01
MO Center= 3.0D-03, -5.0D-01, 2.5D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.795929 1 Zn gyyyz 103 -3.434747 1 Zn gyzzz
97 -2.688208 1 Zn gxyyz 116 -2.065329 1 Zn gyyyz
118 1.869861 1 Zn gyzzz 112 1.463845 1 Zn gxyyz
94 -1.085205 1 Zn gxxyz 109 0.591106 1 Zn gxxyz
92 0.455320 1 Zn gxxxz 99 0.440239 1 Zn gxzzz
Vector 170 Occ=0.000000D+00 E= 1.934059D+01
MO Center= 3.0D-03, -5.0D-01, 2.7D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.512438 1 Zn gyyzz 117 -2.983802 1 Zn gyyzz
98 -1.728415 1 Zn gxyzz 100 -1.011462 1 Zn gyyyy
113 0.939943 1 Zn gxyzz 104 -0.882565 1 Zn gzzzz
96 0.799660 1 Zn gxyyy 93 0.570052 1 Zn gxxyy
115 0.558314 1 Zn gyyyy 119 0.488743 1 Zn gzzzz
Vector 171 Occ=0.000000D+00 E= 1.934211D+01
MO Center= 3.3D-03, -5.0D-01, 4.4D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.246945 1 Zn gxyyz 112 -4.490039 1 Zn gxyyz
92 -1.622820 1 Zn gxxxz 101 1.267010 1 Zn gyyyz
99 -1.124921 1 Zn gxzzz 103 -1.038155 1 Zn gyzzz
107 0.881485 1 Zn gxxxz 94 -0.686549 1 Zn gxxyz
116 -0.689306 1 Zn gyyyz 114 0.611057 1 Zn gxzzz
Vector 172 Occ=0.000000D+00 E= 1.934265D+01
MO Center= 3.3D-03, -5.0D-01, 5.4D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.000327 1 Zn gxyzz 113 -3.806985 1 Zn gxyzz
96 -3.247800 1 Zn gxyyy 111 1.771825 1 Zn gxyyy
102 1.329070 1 Zn gyyzz 91 0.911001 1 Zn gxxxy
117 -0.718653 1 Zn gyyzz 106 -0.492088 1 Zn gxxxy
93 0.264651 1 Zn gxxyy 100 -0.264982 1 Zn gyyyy
Vector 173 Occ=0.000000D+00 E= 1.934743D+01
MO Center= 3.3D-03, -5.0D-01, 7.7D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.544310 1 Zn gxxyz 109 -4.662416 1 Zn gxxyz
103 -1.973432 1 Zn gyzzz 118 1.068447 1 Zn gyzzz
101 -0.868082 1 Zn gyyyz 99 -0.498711 1 Zn gxzzz
116 0.466176 1 Zn gyyyz 97 0.382054 1 Zn gxyyz
92 0.372734 1 Zn gxxxz 114 0.270108 1 Zn gxzzz
Vector 174 Occ=0.000000D+00 E= 1.934814D+01
MO Center= 3.1D-03, -5.0D-01, 9.3D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.880922 1 Zn gxzzz 92 3.723617 1 Zn gxxxz
114 2.102641 1 Zn gxzzz 107 -2.040571 1 Zn gxxxz
94 -1.021883 1 Zn gxxyz 109 0.557369 1 Zn gxxyz
97 0.507052 1 Zn gxyyz 112 -0.288930 1 Zn gxyyz
101 0.174859 1 Zn gyyyz 103 0.164928 1 Zn gyzzz
Vector 175 Occ=0.000000D+00 E= 1.935174D+01
MO Center= 3.2D-03, -5.0D-01, -8.0D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.597054 1 Zn gxxyy 95 3.034149 1 Zn gxxzz
108 -2.494487 1 Zn gxxyy 110 -1.634687 1 Zn gxxzz
102 -1.344663 1 Zn gyyzz 90 -1.275588 1 Zn gxxxx
117 0.735686 1 Zn gyyzz 105 0.710601 1 Zn gxxxx
100 -0.538077 1 Zn gyyyy 115 0.291185 1 Zn gyyyy
Vector 176 Occ=0.000000D+00 E= 1.935724D+01
MO Center= 3.2D-03, -5.0D-01, 2.4D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.969429 1 Zn gxxzz 93 -3.551957 1 Zn gxxyy
110 -2.745585 1 Zn gxxzz 108 1.916946 1 Zn gxxyy
104 -0.883753 1 Zn gzzzz 100 0.534323 1 Zn gyyyy
119 0.457880 1 Zn gzzzz 115 -0.309000 1 Zn gyyyy
102 0.290811 1 Zn gyyzz 90 -0.246047 1 Zn gxxxx
Vector 177 Occ=0.000000D+00 E= 1.937675D+01
MO Center= 3.2D-03, -5.0D-01, -1.2D-09, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.855329 1 Zn gxyzz 91 -4.003467 1 Zn gxxxy
113 -2.626585 1 Zn gxyzz 96 2.364644 1 Zn gxyyy
106 2.236304 1 Zn gxxxy 111 -1.259309 1 Zn gxyyy
15 0.261184 1 Zn px 49 0.238809 1 Zn dxy
12 0.236488 1 Zn px 85 -0.233116 1 Zn fxzz
Vector 178 Occ=0.000000D+00 E= 3.488127D+01
MO Center= 3.1D-03, -5.0D-01, 1.7D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.072837 1 Zn pz 72 -4.079161 1 Zn fxxz
77 -4.081085 1 Zn fyyz 79 -4.081917 1 Zn fzzz
62 -3.744244 1 Zn fxxz 67 -3.743504 1 Zn fyyz
69 -3.743194 1 Zn fzzz 23 2.946965 1 Zn pz
11 1.760995 1 Zn pz 17 1.752519 1 Zn pz
Vector 179 Occ=0.000000D+00 E= 3.494135D+01
MO Center= 3.0D-03, -5.0D-01, -2.2D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.151520 1 Zn py 71 -4.178107 1 Zn fxxy
76 -4.131229 1 Zn fyyy 78 -4.128000 1 Zn fyzz
61 -3.737387 1 Zn fxxy 66 -3.752692 1 Zn fyyy
68 -3.753702 1 Zn fyzz 22 3.010271 1 Zn py
16 1.794869 1 Zn py 10 1.767176 1 Zn py
Vector 180 Occ=0.000000D+00 E= 3.502929D+01
MO Center= 3.2D-03, -5.0D-01, -4.4D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.295530 1 Zn px 70 -4.235267 1 Zn fxxx
73 -4.231257 1 Zn fxyy 75 -4.184716 1 Zn fxzz
60 -3.755916 1 Zn fxxx 63 -3.757040 1 Zn fxyy
65 -3.772329 1 Zn fxzz 21 3.085319 1 Zn px
15 1.916179 1 Zn px 9 1.777545 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134452D+01
MO Center= 3.1D-03, -5.0D-01, 2.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.584243 1 Zn dyz 34 -17.197294 1 Zn dyz
94 14.589516 1 Zn gxxyz 101 14.591166 1 Zn gyyyz
103 14.591465 1 Zn gyzzz 109 10.807096 1 Zn gxxyz
116 10.804763 1 Zn gyyyz 118 10.804422 1 Zn gyzzz
40 -9.546754 1 Zn dyz 44 -0.465485 1 Zn dxz
Vector 182 Occ=0.000000D+00 E= 4.134853D+01
MO Center= 3.1D-03, -5.0D-01, 4.4D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 12.155016 1 Zn dyy 47 -10.166682 1 Zn dzz
33 -9.267497 1 Zn dyy 95 -7.842603 1 Zn gxxzz
100 7.853627 1 Zn gyyyy 35 7.743976 1 Zn dzz
93 6.579269 1 Zn gxxyy 104 -6.569674 1 Zn gzzzz
110 -5.807165 1 Zn gxxzz 115 5.820677 1 Zn gyyyy
Vector 183 Occ=0.000000D+00 E= 4.135449D+01
MO Center= 3.1D-03, -5.0D-01, 1.7D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.579517 1 Zn dxz 32 -17.224862 1 Zn dxz
92 14.590775 1 Zn gxxxz 97 14.591118 1 Zn gxyyz
99 14.593232 1 Zn gxzzz 107 10.820406 1 Zn gxxxz
112 10.819917 1 Zn gxyyz 114 10.817033 1 Zn gxzzz
38 -9.522896 1 Zn dxz 46 0.465532 1 Zn dyz
Vector 184 Occ=0.000000D+00 E= 4.137432D+01
MO Center= 3.1D-03, -5.0D-01, 3.9D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 12.598549 1 Zn dxx 30 -9.634695 1 Zn dxx
90 8.137370 1 Zn gxxxx 102 -8.154934 1 Zn gyyzz
47 -8.011015 1 Zn dzz 35 6.154078 1 Zn dzz
105 6.049354 1 Zn gxxxx 117 -6.068650 1 Zn gyyzz
36 -5.295026 1 Zn dxx 93 5.173061 1 Zn gxxyy
Vector 185 Occ=0.000000D+00 E= 4.137637D+01
MO Center= 3.2D-03, -5.0D-01, -6.6D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.074253 1 Zn dxy 31 -16.927572 1 Zn dxy
91 14.273629 1 Zn gxxxy 96 14.277592 1 Zn gxyyy
98 14.280669 1 Zn gxyzz 106 10.626071 1 Zn gxxxy
111 10.620166 1 Zn gxyyy 113 10.615798 1 Zn gxyzz
37 -9.248019 1 Zn dxy 42 -2.713698 1 Zn dxx
Vector 186 Occ=0.000000D+00 E= 4.673683D+01
MO Center= 3.1D-03, -5.1D-01, 1.5D-11, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.961771 1 Zn gxxyy 110 27.973527 1 Zn gxxzz
117 27.966736 1 Zn gyyzz 30 -21.143372 1 Zn dxx
33 -21.140032 1 Zn dyy 35 -21.152303 1 Zn dzz
93 20.624874 1 Zn gxxyy 95 20.627916 1 Zn gxxzz
102 20.625966 1 Zn gyyzz 6 17.208486 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430555D+01
MO Center= 3.1D-03, -5.0D-01, 2.2D-10, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.962363 1 Zn s 30 -26.455753 1 Zn dxx
33 -26.429463 1 Zn dyy 35 -26.422409 1 Zn dzz
108 25.700691 1 Zn gxxyy 110 25.696697 1 Zn gxxzz
117 25.684985 1 Zn gyyzz 3 20.807022 1 Zn s
6 20.238830 1 Zn s 5 -15.758248 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942426D+02
MO Center= -1.3D+00, 4.9D-01, 4.2D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.794369 2 S s 122 -1.598200 2 S s
120 -1.430113 2 S s 124 1.080140 2 S s
123 0.795070 2 S s 158 -0.761364 3 S s
125 0.747169 2 S s 159 0.677261 3 S s
157 0.606909 3 S s 145 -0.533954 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.942979D+02
MO Center= 1.3D+00, 4.9D-01, 1.9D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.794587 3 S s 159 -1.599390 3 S s
157 -1.430152 3 S s 161 1.081447 3 S s
162 0.803988 3 S s 160 0.791565 3 S s
121 0.761814 2 S s 122 -0.679817 2 S s
120 -0.607007 2 S s 182 -0.538306 3 S dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475234D+02
MO Center= 3.1D-03, -5.0D-01, -6.8D-13, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913454D+01
MO Center= -1.9D+00, 4.9D-01, -3.5D-12, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654160 2 S s 120 0.410952 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910987D+01
MO Center= 1.9D+00, 4.9D-01, -2.6D-12, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654164 3 S s 157 0.410920 3 S s
Vector 4 Occ=1.000000D+00 E=-4.247155D+01
MO Center= 3.1D-03, -5.0D-01, -5.6D-10, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986453 1 Zn s 3 -0.045117 1 Zn s
4 0.033616 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744916D+01
MO Center= 3.1D-03, -5.0D-01, 2.9D-08, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998886 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744884D+01
MO Center= 3.1D-03, -5.0D-01, -2.8D-08, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998890 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744735D+01
MO Center= 3.1D-03, -5.0D-01, 4.3D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998869 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.216803D+00
MO Center= -1.9D+00, 4.9D-01, -1.1D-09, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.591082 2 S s 122 0.520939 2 S s
121 -0.320524 2 S s 120 -0.119595 2 S s
124 0.027071 2 S s
Vector 9 Occ=1.000000D+00 E=-8.191789D+00
MO Center= 1.9D+00, 4.9D-01, -1.6D-09, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589880 3 S s 159 0.521775 3 S s
158 -0.320628 3 S s 157 -0.119625 3 S s
161 0.027258 3 S s
Vector 10 Occ=1.000000D+00 E=-6.174873D+00
MO Center= -1.9D+00, 4.9D-01, -9.4D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.662235 2 S px 126 0.353853 2 S px
130 -0.248700 2 S py 127 -0.133199 2 S py
136 0.056328 2 S px
Vector 11 Occ=1.000000D+00 E=-6.173590D+00
MO Center= -1.9D+00, 4.9D-01, 2.0D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.662678 2 S py 127 0.353494 2 S py
129 0.249143 2 S px 126 0.132595 2 S px
137 0.055507 2 S py
Vector 12 Occ=1.000000D+00 E=-6.172255D+00
MO Center= -1.9D+00, 4.9D-01, -1.0D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707901 2 S pz 128 0.377766 2 S pz
138 0.059018 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.162291D+00
MO Center= 1.9D+00, 4.9D-01, -1.9D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.568044 3 S py 166 -0.420928 3 S px
164 0.303916 3 S py 163 -0.225212 3 S px
174 0.048016 3 S py 173 -0.035856 3 S px
Vector 14 Occ=1.000000D+00 E=-6.148855D+00
MO Center= 1.9D+00, 4.9D-01, 2.8D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.568116 3 S px 167 0.421080 3 S py
163 0.303892 3 S px 164 0.225234 3 S py
173 0.048506 3 S px 174 0.035664 3 S py
Vector 15 Occ=1.000000D+00 E=-6.144675D+00
MO Center= 1.9D+00, 4.9D-01, 3.3D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707596 3 S pz 165 0.378142 3 S pz
175 0.058888 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.105827D+00
MO Center= 2.5D-03, -5.1D-01, -1.3D-08, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621288 1 Zn s 4 0.314834 1 Zn s
5 -0.146301 1 Zn s 30 0.145881 1 Zn dxx
33 0.146460 1 Zn dyy 35 0.145746 1 Zn dzz
6 0.087646 1 Zn s 48 0.069384 1 Zn dxx
51 0.068871 1 Zn dyy 53 0.068687 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.498108D+00
MO Center= 2.8D-03, -5.0D-01, 1.2D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.983219 1 Zn py 12 -0.055056 1 Zn px
19 -0.027188 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.495772D+00
MO Center= 2.9D-03, -5.0D-01, -1.3D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984835 1 Zn pz 20 -0.026531 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.494630D+00
MO Center= 3.4D-03, -5.0D-01, -1.5D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.984057 1 Zn px 13 0.055008 1 Zn py
18 -0.027687 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.316147D-01
MO Center= 1.4D+00, 3.5D-01, 2.4D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.648589 3 S s 160 -0.332938 3 S s
162 0.262307 3 S s 159 -0.205660 3 S s
30 0.174223 1 Zn dxx 31 0.169765 1 Zn dxy
124 0.169398 2 S s 35 -0.119063 1 Zn dzz
158 0.095278 3 S s 4 -0.089169 1 Zn s
Vector 21 Occ=1.000000D+00 E=-9.056859D-01
MO Center= -1.3D+00, 3.4D-01, 1.7D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.625264 2 S s 31 -0.381670 1 Zn dxy
123 -0.323170 2 S s 125 0.266328 2 S s
122 -0.205501 2 S s 161 -0.200253 3 S s
30 0.122310 1 Zn dxx 160 0.101765 3 S s
121 0.094575 2 S s 35 -0.081912 1 Zn dzz
Vector 22 Occ=1.000000D+00 E=-7.784777D-01
MO Center= -1.0D-02, -4.7D-01, -1.6D-07, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.923213 1 Zn dyy 30 -0.458416 1 Zn dxx
35 -0.455252 1 Zn dzz 31 0.350273 1 Zn dxy
51 0.125014 1 Zn dyy 124 0.074172 2 S s
48 -0.065313 1 Zn dxx 53 -0.052837 1 Zn dzz
49 0.045803 1 Zn dxy 123 -0.036534 2 S s
Vector 23 Occ=1.000000D+00 E=-7.767233D-01
MO Center= 2.8D-03, -5.0D-01, 5.4D-08, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.653041 1 Zn dyz 52 0.210336 1 Zn dyz
46 0.035382 1 Zn dyz
Vector 24 Occ=1.000000D+00 E=-7.738383D-01
MO Center= 1.5D-03, -4.9D-01, -4.2D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.635863 1 Zn dxz 50 0.223481 1 Zn dxz
44 0.034654 1 Zn dxz 178 0.032300 3 S pz
141 -0.031756 2 S pz
Vector 25 Occ=1.000000D+00 E=-7.724078D-01
MO Center= 2.9D-03, -4.2D-01, 4.2D-06, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.527517 1 Zn dxy 33 -0.217339 1 Zn dyy
49 0.204367 1 Zn dxy 161 -0.143481 3 S s
124 0.140445 2 S s 30 0.117571 1 Zn dxx
35 0.100678 1 Zn dzz 123 -0.071038 2 S s
160 0.071027 3 S s 125 0.063551 2 S s
Vector 26 Occ=1.000000D+00 E=-7.711014D-01
MO Center= -2.3D-02, -4.0D-01, -1.2D-07, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.817505 1 Zn dzz 30 0.769073 1 Zn dxx
124 -0.138779 2 S s 161 -0.116897 3 S s
53 -0.113623 1 Zn dzz 48 0.096325 1 Zn dxx
123 0.069793 2 S s 125 -0.061800 2 S s
160 0.057933 3 S s 162 -0.051240 3 S s
Vector 27 Occ=1.000000D+00 E=-5.855807D-01
MO Center= -1.4D-01, 2.7D-01, -2.8D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.339535 1 Zn s 176 0.295405 3 S px
139 -0.275163 2 S px 3 0.179465 1 Zn s
35 -0.162681 1 Zn dzz 125 0.158387 2 S s
124 0.157331 2 S s 140 0.155518 2 S py
173 0.149757 3 S px 136 -0.148299 2 S px
Vector 28 Occ=1.000000D+00 E=-5.307919D-01
MO Center= 1.6D+00, 4.0D-01, 3.5D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.574356 3 S py 174 0.279590 3 S py
180 0.231256 3 S py 167 -0.191923 3 S py
33 -0.101481 1 Zn dyy 164 -0.101032 3 S py
139 0.096693 2 S px 176 -0.096057 3 S px
4 0.084512 1 Zn s 30 0.081541 1 Zn dxx
Vector 29 Occ=1.000000D+00 E=-5.192114D-01
MO Center= 1.7D-01, 3.4D-01, -2.5D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.434959 3 S px 31 0.285016 1 Zn dxy
140 -0.279833 2 S py 139 0.247165 2 S px
173 0.212320 3 S px 179 0.157085 3 S px
166 -0.146100 3 S px 137 -0.141943 2 S py
136 0.126956 2 S px 143 -0.112612 2 S py
Vector 30 Occ=1.000000D+00 E=-4.753217D-01
MO Center= 4.4D-01, 3.7D-01, 2.1D-06, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.446193 3 S pz 141 0.330077 2 S pz
181 0.227006 3 S pz 175 0.215711 3 S pz
144 0.177623 2 S pz 138 0.161453 2 S pz
168 -0.149248 3 S pz 34 -0.128639 1 Zn dyz
131 -0.111695 2 S pz 17 0.104468 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.232181D-01
MO Center= -4.4D-01, 4.5D-01, 1.5D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.468100 2 S pz 178 -0.374975 3 S pz
144 0.262546 2 S pz 32 0.253956 1 Zn dxz
138 0.227979 2 S pz 181 -0.197597 3 S pz
175 -0.181052 3 S pz 131 -0.156612 2 S pz
168 0.124313 3 S pz 128 -0.083062 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.101906D-01
MO Center= -1.6D+00, 3.8D-01, -2.0D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.427225 2 S py 139 0.359431 2 S px
143 0.254792 2 S py 137 0.206731 2 S py
142 0.204544 2 S px 31 0.199694 1 Zn dxy
136 0.178283 2 S px 130 -0.143299 2 S py
176 0.126039 3 S px 129 -0.122404 2 S px
Vector 33 Occ=0.000000D+00 E=-2.971940D-01
MO Center= -3.3D-02, -8.0D-01, -1.5D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.431987 1 Zn s 140 -0.239885 2 S py
16 0.216914 1 Zn py 177 -0.210408 3 S py
30 -0.208700 1 Zn dxx 143 -0.202792 2 S py
19 0.183462 1 Zn py 180 -0.168521 3 S py
176 -0.165212 3 S px 25 0.159378 1 Zn py
Vector 34 Occ=0.000000D+00 E=-2.048665D-01
MO Center= -3.8D-02, -4.5D-01, 4.1D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.619200 1 Zn pz 17 0.399809 1 Zn pz
20 0.334915 1 Zn pz 144 -0.239742 2 S pz
141 -0.216358 2 S pz 181 -0.213829 3 S pz
178 -0.210607 3 S pz 153 0.116139 2 S dxz
190 -0.108699 3 S dxz 138 -0.100554 2 S pz
Vector 35 Occ=0.000000D+00 E=-1.496692D-01
MO Center= -2.9D-01, 5.3D-01, 8.0D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.191239 1 Zn s 25 0.848730 1 Zn py
8 0.389374 1 Zn s 169 -0.343091 3 S s
132 -0.295355 2 S s 124 -0.258434 2 S s
125 -0.241830 2 S s 16 0.227061 1 Zn py
161 -0.218336 3 S s 142 -0.197626 2 S px
Vector 36 Occ=0.000000D+00 E=-1.264752D-01
MO Center= -8.3D-02, -6.1D-01, -1.2D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.854113 1 Zn px 7 0.557525 1 Zn s
27 0.458513 1 Zn px 169 -0.417752 3 S s
162 -0.318974 3 S s 125 0.294261 2 S s
55 -0.255059 1 Zn dxy 25 0.243682 1 Zn py
161 -0.235925 3 S s 124 0.176640 2 S s
Vector 37 Occ=0.000000D+00 E=-1.218159D-01
MO Center= 2.0D-01, -8.1D-01, 6.4D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.560850 1 Zn s 132 -1.653153 2 S s
169 -1.492741 3 S s 25 0.954688 1 Zn py
8 -0.772457 1 Zn s 4 -0.689206 1 Zn s
133 -0.613500 2 S px 170 0.505990 3 S px
142 -0.402948 2 S px 179 0.396335 3 S px
Vector 38 Occ=0.000000D+00 E=-9.123680D-02
MO Center= -3.3D-01, -9.6D-03, -5.1D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.820002 1 Zn pz 135 0.398776 2 S pz
26 -0.307930 1 Zn pz 17 -0.195324 1 Zn pz
172 0.194870 3 S pz 58 -0.164722 1 Zn dyz
20 -0.161769 1 Zn pz 153 -0.106840 2 S dxz
141 -0.098719 2 S pz 190 0.088181 3 S dxz
Vector 39 Occ=0.000000D+00 E=-9.082541D-02
MO Center= -7.6D-02, 2.6D-01, 5.1D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.200688 1 Zn s 132 -1.143110 2 S s
169 -1.136152 3 S s 25 0.968155 1 Zn py
28 -0.706982 1 Zn py 170 0.564103 3 S px
133 -0.537828 2 S px 16 0.231570 1 Zn py
134 -0.203428 2 S py 54 -0.202391 1 Zn dxx
Vector 40 Occ=0.000000D+00 E=-6.889408D-02
MO Center= -2.1D+00, 7.7D-01, 2.2D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.598689 1 Zn s 133 0.891670 2 S px
132 -0.754760 2 S s 169 -0.737446 3 S s
134 -0.660113 2 S py 8 -0.605335 1 Zn s
25 0.563209 1 Zn py 57 -0.517549 1 Zn dyy
54 -0.474773 1 Zn dxx 142 -0.309528 2 S px
Vector 41 Occ=0.000000D+00 E=-6.240901D-02
MO Center= 2.0D+00, 7.7D-01, 3.0D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.832142 1 Zn s 169 -1.478800 3 S s
24 0.768226 1 Zn px 171 -0.735461 3 S py
25 0.642551 1 Zn py 132 -0.554609 2 S s
170 -0.523893 3 S px 134 0.496033 2 S py
57 -0.434228 1 Zn dyy 8 -0.428284 1 Zn s
Vector 42 Occ=0.000000D+00 E=-6.223547D-02
MO Center= -1.7D-01, -5.0D-01, -1.7D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.576720 1 Zn px 169 -2.346540 3 S s
132 1.748195 2 S s 134 -1.156669 2 S py
171 1.004840 3 S py 170 0.728052 3 S px
27 -0.715935 1 Zn px 133 0.410201 2 S px
125 0.389631 2 S s 55 -0.317973 1 Zn dxy
Vector 43 Occ=0.000000D+00 E=-5.633377D-02
MO Center= -6.4D-02, 3.8D-01, 1.5D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.527047 2 S pz 172 -1.015660 3 S pz
144 -0.596177 2 S pz 181 0.360992 3 S pz
29 -0.275766 1 Zn pz 58 0.189145 1 Zn dyz
141 -0.163676 2 S pz 190 -0.119669 3 S dxz
178 0.118925 3 S pz 56 -0.105043 1 Zn dxz
Vector 44 Occ=0.000000D+00 E=-5.063046D-02
MO Center= 3.1D-01, 4.5D-01, 6.7D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.937899 1 Zn s 132 -3.819731 2 S s
169 -3.698735 3 S s 25 1.488703 1 Zn py
8 1.294854 1 Zn s 170 1.254424 3 S px
28 1.148522 1 Zn py 133 -1.108669 2 S px
143 0.601303 2 S py 180 0.533847 3 S py
Vector 45 Occ=0.000000D+00 E=-4.976655D-02
MO Center= 3.2D-01, -2.2D-01, -6.5D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.474829 3 S pz 58 1.147121 1 Zn dyz
135 0.939013 2 S pz 29 -0.849840 1 Zn pz
181 -0.724931 3 S pz 144 -0.509833 2 S pz
26 -0.413167 1 Zn pz 192 0.158252 3 S dyz
17 0.141959 1 Zn pz 178 -0.139602 3 S pz
Vector 46 Occ=0.000000D+00 E=-4.325071D-02
MO Center= -1.5D-01, -1.6D+00, -8.7D-06, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.899851 2 S s 8 -2.051918 1 Zn s
169 1.986618 3 S s 134 -1.060366 2 S py
171 -0.915087 3 S py 59 -0.599874 1 Zn dzz
142 0.587795 2 S px 54 -0.578568 1 Zn dxx
179 -0.500270 3 S px 57 -0.475657 1 Zn dyy
Vector 47 Occ=0.000000D+00 E=-3.073513D-02
MO Center= 3.0D-02, 8.6D-01, -3.8D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.186845 2 S s 169 -4.566673 3 S s
24 2.657940 1 Zn px 133 2.302872 2 S px
170 2.111037 3 S px 7 -0.688615 1 Zn s
162 0.683978 3 S s 125 -0.585776 2 S s
143 -0.587079 2 S py 180 0.426352 3 S py
Vector 48 Occ=0.000000D+00 E=-1.725188D-02
MO Center= -4.0D-02, -9.3D-01, 2.7D-06, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.504759 3 S s 132 -2.631836 2 S s
27 -2.156391 1 Zn px 24 -1.692870 1 Zn px
7 -1.587601 1 Zn s 171 -1.280486 3 S py
133 1.084733 2 S px 134 0.801435 2 S py
142 -0.631907 2 S px 170 0.616993 3 S px
Vector 49 Occ=0.000000D+00 E=-1.248907D-02
MO Center= -1.1D-02, -6.6D-01, -7.0D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.341904 1 Zn dyz 29 1.241342 1 Zn pz
172 -1.137971 3 S pz 135 -0.990695 2 S pz
56 -0.329943 1 Zn dxz 26 0.275747 1 Zn pz
153 0.230352 2 S dxz 190 -0.202612 3 S dxz
181 0.191921 3 S pz 192 0.135640 3 S dyz
Vector 50 Occ=0.000000D+00 E=-7.898829D-03
MO Center= 2.1D-01, 8.3D-01, 1.7D-05, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.234111 1 Zn s 132 -3.624566 2 S s
8 -3.059807 1 Zn s 133 -1.861360 2 S px
134 1.838862 2 S py 170 1.816395 3 S px
169 -1.807166 3 S s 57 -1.404765 1 Zn dyy
171 1.391456 3 S py 25 0.913074 1 Zn py
Vector 51 Occ=0.000000D+00 E=-2.561111D-03
MO Center= 1.1D-01, -2.4D-01, -1.0D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.257149 1 Zn dxz 144 0.767620 2 S pz
181 -0.760501 3 S pz 155 0.304129 2 S dyz
135 -0.284010 2 S pz 192 -0.280625 3 S dyz
58 0.213707 1 Zn dyz 190 -0.202383 3 S dxz
29 0.181365 1 Zn pz 32 -0.171408 1 Zn dxz
Vector 52 Occ=0.000000D+00 E= 2.007092D-03
MO Center= 2.7D-02, -1.7D+00, 5.5D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.249187 1 Zn s 169 -4.894093 3 S s
132 -4.481173 2 S s 170 1.599585 3 S px
133 -1.575035 2 S px 54 -1.317583 1 Zn dxx
59 -1.246114 1 Zn dzz 28 1.090649 1 Zn py
8 -1.074489 1 Zn s 125 0.899465 2 S s
Vector 53 Occ=0.000000D+00 E= 4.513076D-02
MO Center= 2.3D-03, -1.5D-01, -6.1D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.705590 1 Zn pz 17 -0.875862 1 Zn pz
20 -0.715460 1 Zn pz 29 -0.675334 1 Zn pz
58 0.663504 1 Zn dyz 135 -0.592897 2 S pz
172 -0.589308 3 S pz 14 -0.291313 1 Zn pz
89 0.262813 1 Zn fzzz 87 0.255969 1 Zn fyyz
Vector 54 Occ=0.000000D+00 E= 6.219337D-02
MO Center= 5.3D-01, 1.1D-01, -3.2D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.695392 1 Zn s 169 -8.467675 3 S s
132 -5.102946 2 S s 25 4.901787 1 Zn py
170 3.600183 3 S px 133 -1.990070 2 S px
57 1.853458 1 Zn dyy 171 1.620688 3 S py
24 1.551738 1 Zn px 4 1.295518 1 Zn s
Vector 55 Occ=0.000000D+00 E= 6.753298D-02
MO Center= -4.1D-01, 2.1D-01, 3.1D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.417678 2 S s 24 7.415823 1 Zn px
169 -6.717699 3 S s 133 3.788741 2 S px
170 2.840586 3 S px 134 -2.404130 2 S py
171 1.956770 3 S py 15 -1.090558 1 Zn px
18 -0.936570 1 Zn px 25 -0.797606 1 Zn py
Vector 56 Occ=0.000000D+00 E= 9.186988D-02
MO Center= -4.5D-02, -3.7D-01, -3.6D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.809111 2 S s 24 9.369217 1 Zn px
7 -6.365665 1 Zn s 169 -4.765882 3 S s
125 3.935555 2 S s 55 3.709410 1 Zn dxy
142 2.748352 2 S px 162 -2.200878 3 S s
25 -1.845833 1 Zn py 171 1.853570 3 S py
Vector 57 Occ=0.000000D+00 E= 9.798780D-02
MO Center= 1.8D-01, 3.2D-01, 3.4D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.619668 1 Zn s 169 -10.701498 3 S s
25 5.160512 1 Zn py 132 -5.105981 2 S s
162 -3.533853 3 S s 24 3.377480 1 Zn px
179 2.541095 3 S px 59 -2.301077 1 Zn dzz
170 1.876718 3 S px 180 1.589060 3 S py
Vector 58 Occ=0.000000D+00 E= 1.345732D-01
MO Center= -3.1D-01, 3.0D-01, 2.7D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.816325 1 Zn dxx 169 -2.731498 3 S s
59 1.914989 1 Zn dzz 57 1.736838 1 Zn dyy
132 -1.699736 2 S s 7 -1.633791 1 Zn s
133 -1.319940 2 S px 8 1.282953 1 Zn s
5 1.158575 1 Zn s 170 1.122417 3 S px
Vector 59 Occ=0.000000D+00 E= 1.593046D-01
MO Center= 3.2D-01, 5.9D-01, 7.6D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.655572 3 S s 170 -1.549073 3 S px
143 -1.355653 2 S py 133 -1.169895 2 S px
179 1.147146 3 S px 7 0.998801 1 Zn s
142 0.979696 2 S px 134 0.947476 2 S py
180 0.918679 3 S py 54 -0.879945 1 Zn dxx
Vector 60 Occ=0.000000D+00 E= 1.724278D-01
MO Center= -9.5D-03, 4.2D-01, 4.1D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.474303 2 S pz 135 -1.320150 2 S pz
153 -0.732452 2 S dxz 190 -0.723302 3 S dxz
192 0.690655 3 S dyz 181 -0.686503 3 S pz
172 0.682604 3 S pz 141 -0.453655 2 S pz
56 -0.293302 1 Zn dxz 50 0.271846 1 Zn dxz
Vector 61 Occ=0.000000D+00 E= 1.735606D-01
MO Center= 1.5D+00, 6.0D-02, -4.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.461146 2 S s 54 -2.056491 1 Zn dxx
179 -1.802413 3 S px 180 1.783786 3 S py
24 1.702861 1 Zn px 170 1.631164 3 S px
171 -1.547511 3 S py 57 -1.351309 1 Zn dyy
59 -1.193940 1 Zn dzz 133 1.022185 2 S px
Vector 62 Occ=0.000000D+00 E= 1.809350D-01
MO Center= -1.4D+00, -1.7D-01, -3.7D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.661130 3 S s 54 -2.441809 1 Zn dxx
142 2.070749 2 S px 57 -1.906999 1 Zn dyy
24 -1.659480 1 Zn px 143 1.665447 2 S py
133 -1.560977 2 S px 59 -1.536563 1 Zn dzz
7 1.517101 1 Zn s 179 -1.492920 3 S px
Vector 63 Occ=0.000000D+00 E= 1.810820D-01
MO Center= -2.5D-01, 5.5D-01, -8.8D-06, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.044523 2 S pz 135 -1.629096 2 S pz
181 -1.193264 3 S pz 172 0.817201 3 S pz
141 -0.696168 2 S pz 192 -0.626111 3 S dyz
190 0.470509 3 S dxz 178 0.419585 3 S pz
153 0.310106 2 S dxz 155 0.291334 2 S dyz
Vector 64 Occ=0.000000D+00 E= 1.918798D-01
MO Center= 8.7D-01, 4.9D-01, 2.0D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.528979 3 S pz 172 -2.211149 3 S pz
144 1.520319 2 S pz 135 -1.377251 2 S pz
29 0.818899 1 Zn pz 178 -0.762529 3 S pz
141 -0.434496 2 S pz 155 0.406136 2 S dyz
190 0.359860 3 S dxz 192 0.327715 3 S dyz
Vector 65 Occ=0.000000D+00 E= 2.072905D-01
MO Center= -8.0D-02, 4.7D-01, -4.4D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.132837 1 Zn s 54 -3.562121 1 Zn dxx
57 -3.442949 1 Zn dyy 59 -3.268691 1 Zn dzz
8 -2.712628 1 Zn s 169 -2.473011 3 S s
180 -2.104849 3 S py 143 -2.091767 2 S py
171 2.060885 3 S py 134 1.965636 2 S py
Vector 66 Occ=0.000000D+00 E= 2.143827D-01
MO Center= -5.7D-01, 3.3D-01, -8.1D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.145024 2 S dyz 181 -0.842068 3 S pz
192 0.761283 3 S dyz 172 0.712323 3 S pz
135 0.530004 2 S pz 144 -0.504947 2 S pz
58 -0.493580 1 Zn dyz 153 0.383585 2 S dxz
178 0.299679 3 S pz 26 -0.294114 1 Zn pz
Vector 67 Occ=0.000000D+00 E= 2.474322D-01
MO Center= -1.6D-01, 9.0D-02, -3.5D-07, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.336869 1 Zn s 132 -7.651418 2 S s
125 3.450376 2 S s 133 -2.347322 2 S px
25 2.158475 1 Zn py 169 -1.967483 3 S s
59 -1.723500 1 Zn dzz 24 -1.533860 1 Zn px
124 -1.247202 2 S s 154 -1.055256 2 S dyy
Vector 68 Occ=0.000000D+00 E= 2.557088D-01
MO Center= 1.1D-01, 3.2D-01, -3.9D-07, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.944593 1 Zn s 169 -6.877477 3 S s
162 4.415821 3 S s 125 -2.462698 2 S s
170 1.973956 3 S px 24 1.681186 1 Zn px
161 -1.514296 3 S s 25 1.346327 1 Zn py
191 -1.136512 3 S dyy 59 -1.046642 1 Zn dzz
Vector 69 Occ=0.000000D+00 E= 2.700179D-01
MO Center= 3.0D-02, 1.9D-01, -2.4D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.852948 2 S s 169 -2.621440 3 S s
179 2.063864 3 S px 142 1.892620 2 S px
24 1.809804 1 Zn px 125 -1.288750 2 S s
55 1.237615 1 Zn dxy 134 -1.057201 2 S py
170 -1.003515 3 S px 171 0.985514 3 S py
Vector 70 Occ=0.000000D+00 E= 3.016750D-01
MO Center= -1.1D-01, 6.2D-02, 3.7D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.787826 2 S s 7 4.688677 1 Zn s
162 4.252640 3 S s 54 -3.090788 1 Zn dxx
57 -2.648241 1 Zn dyy 169 -2.246011 3 S s
59 -1.859247 1 Zn dzz 24 1.435977 1 Zn px
124 -1.351857 2 S s 25 -1.139669 1 Zn py
Vector 71 Occ=0.000000D+00 E= 3.024302D-01
MO Center= -5.9D-01, 6.8D-02, -3.8D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.359635 1 Zn dxz 144 1.525183 2 S pz
153 0.910750 2 S dxz 50 -0.786170 1 Zn dxz
155 -0.780160 2 S dyz 192 0.740603 3 S dyz
181 -0.640662 3 S pz 58 -0.556995 1 Zn dyz
135 -0.507371 2 S pz 32 0.390838 1 Zn dxz
Vector 72 Occ=0.000000D+00 E= 3.177226D-01
MO Center= 5.4D-01, 2.1D-01, 1.0D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.449294 3 S pz 58 -1.259968 1 Zn dyz
190 -1.138166 3 S dxz 56 -1.028433 1 Zn dxz
153 0.762525 2 S dxz 52 0.562907 1 Zn dyz
172 -0.537348 3 S pz 144 0.491300 2 S pz
192 -0.400160 3 S dyz 17 -0.384452 1 Zn pz
Vector 73 Occ=0.000000D+00 E= 3.248146D-01
MO Center= 1.1D-01, -5.6D-02, -6.1D-06, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 6.677522 1 Zn px 132 5.009819 2 S s
169 -4.770782 3 S s 55 4.430587 1 Zn dxy
162 -4.310028 3 S s 125 2.249896 2 S s
133 1.722581 2 S px 170 1.685321 3 S px
171 1.351828 3 S py 134 -1.249387 2 S py
Vector 74 Occ=0.000000D+00 E= 3.806178D-01
MO Center= -9.0D-02, -6.4D-03, -8.4D-07, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.757408 3 S s 125 3.664443 2 S s
54 -2.966873 1 Zn dxx 143 -1.961988 2 S py
180 -1.962952 3 S py 57 1.361929 1 Zn dyy
4 1.348136 1 Zn s 5 0.950443 1 Zn s
7 -0.883384 1 Zn s 151 -0.873842 2 S dxx
Vector 75 Occ=0.000000D+00 E= 4.872538D-01
MO Center= -5.8D-01, 3.2D-02, -6.5D-07, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.854336 2 S s 162 -5.391684 3 S s
55 3.571084 1 Zn dxy 24 3.049504 1 Zn px
142 2.927062 2 S px 15 2.349209 1 Zn px
179 1.957674 3 S px 18 1.935071 1 Zn px
124 -1.880814 2 S s 132 1.495204 2 S s
Vector 76 Occ=0.000000D+00 E= 4.954698D-01
MO Center= 5.4D-01, 3.6D-01, 8.3D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.385405 3 S s 4 5.607145 1 Zn s
7 -5.312800 1 Zn s 5 4.982743 1 Zn s
125 4.728120 2 S s 59 3.452463 1 Zn dzz
179 -2.880084 3 S px 57 1.948247 1 Zn dyy
142 1.884326 2 S px 25 -1.814592 1 Zn py
Vector 77 Occ=0.000000D+00 E= 5.347539D-01
MO Center= -2.9D-03, -3.6D-01, -5.3D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.741306 1 Zn dyz 58 -1.560280 1 Zn dyz
34 -1.327616 1 Zn dyz 40 0.647981 1 Zn dyz
153 -0.390260 2 S dxz 135 0.378502 2 S pz
172 0.376352 3 S pz 190 0.375272 3 S dxz
116 0.269097 1 Zn gyyyz 118 0.268716 1 Zn gyzzz
Vector 78 Occ=0.000000D+00 E= 5.706926D-01
MO Center= -9.5D-03, -1.8D-01, -2.7D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.541082 1 Zn s 169 -2.667492 3 S s
132 -2.488590 2 S s 51 -1.464247 1 Zn dyy
25 1.425715 1 Zn py 53 1.097070 1 Zn dzz
170 0.847322 3 S px 57 0.823235 1 Zn dyy
133 -0.785161 2 S px 59 -0.741104 1 Zn dzz
Vector 79 Occ=0.000000D+00 E= 5.962941D-01
MO Center= 2.4D-02, -4.3D-01, 1.3D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.889481 1 Zn dxz 56 -1.488444 1 Zn dxz
32 -1.336864 1 Zn dxz 38 0.662776 1 Zn dxz
190 0.593154 3 S dxz 153 0.554310 2 S dxz
192 0.360227 3 S dyz 155 -0.339346 2 S dyz
114 0.274589 1 Zn gxzzz 112 0.270480 1 Zn gxyyz
Vector 80 Occ=0.000000D+00 E= 6.100060D-01
MO Center= -2.0D-02, -4.2D-01, -1.7D-08, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.908937 1 Zn s 7 -8.780322 1 Zn s
54 8.314737 1 Zn dxx 4 7.706252 1 Zn s
57 7.585307 1 Zn dyy 59 6.996982 1 Zn dzz
125 -3.667496 2 S s 162 -3.668764 3 S s
3 2.863883 1 Zn s 6 2.059618 1 Zn s
Vector 81 Occ=0.000000D+00 E= 7.408712D-01
MO Center= 7.8D-03, -5.2D-01, 2.8D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.404287 1 Zn s 169 -5.039488 3 S s
132 -4.276876 2 S s 25 2.942333 1 Zn py
48 -2.937709 1 Zn dxx 162 2.586796 3 S s
125 2.197605 2 S s 170 2.177475 3 S px
59 -1.993920 1 Zn dzz 133 -1.837566 2 S px
Vector 82 Occ=0.000000D+00 E= 7.472625D-01
MO Center= 9.4D-04, -5.1D-01, -3.0D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.568492 1 Zn pz 82 -1.552561 1 Zn fxxz
87 -1.434752 1 Zn fyyz 26 -1.376360 1 Zn pz
89 -1.375803 1 Zn fzzz 20 0.983582 1 Zn pz
14 0.883087 1 Zn pz 23 -0.353849 1 Zn pz
172 0.338752 3 S pz 135 0.335633 2 S pz
Vector 83 Occ=0.000000D+00 E= 7.628078D-01
MO Center= 2.1D-02, -4.9D-01, -2.1D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.967053 1 Zn px 132 3.853978 2 S s
15 -3.217642 1 Zn px 49 -3.082743 1 Zn dxy
169 -2.790149 3 S s 18 -2.354059 1 Zn px
80 1.909068 1 Zn fxxx 83 1.897101 1 Zn fxyy
125 -1.688792 2 S s 12 -1.676390 1 Zn px
Vector 84 Occ=0.000000D+00 E= 8.078164D-01
MO Center= -2.6D-02, -6.4D-01, 1.5D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.559425 1 Zn dxx 4 2.745305 1 Zn s
5 2.747299 1 Zn s 7 -2.485313 1 Zn s
57 2.333356 1 Zn dyy 59 2.060043 1 Zn dzz
86 -1.201433 1 Zn fyyy 16 1.165578 1 Zn py
88 -1.139678 1 Zn fyzz 3 1.085383 1 Zn s
Vector 85 Occ=0.000000D+00 E= 8.482189D-01
MO Center= 4.4D-02, -1.6D-01, -1.7D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.857749 1 Zn dxy 169 2.808950 3 S s
24 -2.594238 1 Zn px 132 -2.581556 2 S s
55 -2.341613 1 Zn dxy 162 -1.061479 3 S s
31 -1.012779 1 Zn dxy 125 0.984662 2 S s
170 -0.865178 3 S px 133 -0.815765 2 S px
Vector 86 Occ=0.000000D+00 E= 1.269792D+00
MO Center= -3.4D-01, 4.8D-01, 2.8D-07, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.679108 2 S s 162 -7.061723 3 S s
151 -2.992104 2 S dxx 154 -2.851813 2 S dyy
156 -2.815679 2 S dzz 188 2.488028 3 S dxx
191 2.351776 3 S dyy 193 2.313317 3 S dzz
132 -1.371216 2 S s 55 1.306601 1 Zn dxy
Vector 87 Occ=0.000000D+00 E= 1.289042D+00
MO Center= 3.1D-01, 4.3D-01, 1.6D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.564335 3 S s 125 8.031430 2 S s
188 -3.059994 3 S dxx 191 -3.008501 3 S dyy
193 -2.928551 3 S dzz 151 -2.534681 2 S dxx
154 -2.504639 2 S dyy 156 -2.444722 2 S dzz
4 2.394344 1 Zn s 7 2.216840 1 Zn s
Vector 88 Occ=0.000000D+00 E= 1.357541D+00
MO Center= 2.9D-01, 7.0D-02, -2.1D-06, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.499959 1 Zn fxyy 177 0.977468 3 S py
180 -0.966612 3 S py 174 -0.922261 3 S py
140 -0.730773 2 S py 143 0.718298 2 S py
137 0.712345 2 S py 179 0.671485 3 S px
171 0.663484 3 S py 176 -0.631596 3 S px
Vector 89 Occ=0.000000D+00 E= 1.364172D+00
MO Center= -7.3D-01, -1.2D-02, 8.0D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.433500 1 Zn fxyz 141 -1.197980 2 S pz
144 1.170328 2 S pz 138 1.132920 2 S pz
82 -0.755422 1 Zn fxxz 135 -0.654792 2 S pz
87 0.526134 1 Zn fyyz 56 0.400108 1 Zn dxz
178 0.383156 3 S pz 175 -0.366025 3 S pz
Vector 90 Occ=0.000000D+00 E= 1.370316D+00
MO Center= 1.1D-01, -4.3D-01, 3.4D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.356620 1 Zn fyyz 82 -0.970785 1 Zn fxxz
84 -0.848084 1 Zn fxyz 178 -0.436079 3 S pz
89 -0.426153 1 Zn fzzz 181 0.427898 3 S pz
175 0.416656 3 S pz 172 -0.243281 3 S pz
186 -0.179166 3 S dyz 149 -0.159577 2 S dyz
Vector 91 Occ=0.000000D+00 E= 1.373992D+00
MO Center= -9.2D-02, -3.9D-01, 2.6D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.299717 1 Zn fyzz 86 -0.787792 1 Zn fyyy
162 0.572125 3 S s 125 0.553929 2 S s
143 0.440121 2 S py 140 -0.424490 2 S py
137 0.398800 2 S py 81 0.306114 1 Zn fxxy
142 0.291730 2 S px 7 -0.284248 1 Zn s
Vector 92 Occ=0.000000D+00 E= 1.378920D+00
MO Center= 6.0D-01, -3.2D-02, 3.3D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -1.132988 3 S pz 178 1.127140 3 S pz
82 1.076485 1 Zn fxxz 175 -1.069907 3 S pz
84 1.036471 1 Zn fxyz 89 -0.799214 1 Zn fzzz
87 0.693033 1 Zn fyyz 172 0.666826 3 S pz
144 -0.527569 2 S pz 141 0.514023 2 S pz
Vector 93 Occ=0.000000D+00 E= 1.474614D+00
MO Center= -8.7D-02, 3.2D-01, -5.9D-07, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.299108 1 Zn s 7 -4.116070 1 Zn s
5 3.150059 1 Zn s 59 2.134031 1 Zn dzz
54 2.104613 1 Zn dxx 57 1.919525 1 Zn dyy
3 1.887639 1 Zn s 51 1.546054 1 Zn dyy
48 1.349831 1 Zn dxx 53 1.295376 1 Zn dzz
Vector 94 Occ=0.000000D+00 E= 1.487512D+00
MO Center= -6.6D-01, 2.3D-02, 1.7D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 9.040159 1 Zn s 5 6.429022 1 Zn s
57 3.894944 1 Zn dyy 59 3.890654 1 Zn dzz
3 3.752846 1 Zn s 54 3.702682 1 Zn dxx
7 -3.559328 1 Zn s 48 3.348731 1 Zn dxx
51 2.676293 1 Zn dyy 53 2.585370 1 Zn dzz
Vector 95 Occ=0.000000D+00 E= 1.501211D+00
MO Center= 6.5D-01, 6.0D-02, 8.4D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.482455 1 Zn s 5 3.212816 1 Zn s
7 -2.099813 1 Zn s 57 1.983312 1 Zn dyy
59 1.985479 1 Zn dzz 54 1.954631 1 Zn dxx
3 1.883962 1 Zn s 85 1.828844 1 Zn fxzz
48 1.600340 1 Zn dxx 51 1.371821 1 Zn dyy
Vector 96 Occ=0.000000D+00 E= 1.553018D+00
MO Center= -6.6D-01, 1.4D-01, 4.1D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.608043 1 Zn fxyz 141 1.414400 2 S pz
138 -1.177039 2 S pz 144 -1.006294 2 S pz
178 -0.753865 3 S pz 175 0.633455 3 S pz
135 0.598885 2 S pz 82 -0.521333 1 Zn fxxz
181 0.505015 3 S pz 147 0.371880 2 S dxz
Vector 97 Occ=0.000000D+00 E= 1.573120D+00
MO Center= 6.9D-01, 1.0D-01, 3.4D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.586279 1 Zn fxxz 178 -1.431755 3 S pz
175 1.184510 3 S pz 181 1.061528 3 S pz
84 0.823727 1 Zn fxyz 141 -0.711829 2 S pz
89 -0.646259 1 Zn fzzz 172 -0.648620 3 S pz
138 0.583780 2 S pz 144 0.563006 2 S pz
Vector 98 Occ=0.000000D+00 E= 1.612791D+00
MO Center= -1.4D-01, 7.1D-02, -3.9D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.969131 1 Zn fxyy 140 0.888167 2 S py
177 -0.782176 3 S py 139 0.728552 2 S px
142 -0.712703 2 S px 137 -0.690038 2 S py
133 0.682445 2 S px 170 0.671468 3 S px
176 0.650152 3 S px 143 -0.631535 2 S py
Vector 99 Occ=0.000000D+00 E= 1.629768D+00
MO Center= 5.0D-02, -1.3D-01, -6.0D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.024290 1 Zn s 5 8.889667 1 Zn s
7 -6.874358 1 Zn s 54 6.301111 1 Zn dxx
57 6.030447 1 Zn dyy 59 5.878083 1 Zn dzz
3 5.221845 1 Zn s 53 4.032070 1 Zn dzz
51 4.004888 1 Zn dyy 48 3.868891 1 Zn dxx
Vector 100 Occ=0.000000D+00 E= 1.840640D+00
MO Center= 7.7D-02, 1.4D-01, 4.7D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.258047 1 Zn fxzz 139 -1.363735 2 S px
49 -1.341959 1 Zn dxy 15 -1.327258 1 Zn px
176 -1.329934 3 S px 18 -0.955054 1 Zn px
151 -0.837327 2 S dxx 183 0.761485 3 S dxy
188 0.727467 3 S dxx 146 0.705823 2 S dxy
Vector 101 Occ=0.000000D+00 E= 1.878110D+00
MO Center= 9.9D-03, 4.9D-01, 1.5D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.129588 2 S dyz 186 -1.131903 3 S dyz
184 0.739173 3 S dxz 147 0.727781 2 S dxz
155 -0.710137 2 S dyz 192 0.712215 3 S dyz
84 -0.557748 1 Zn fxyz 190 -0.485342 3 S dxz
153 -0.472276 2 S dxz 56 0.176626 1 Zn dxz
Vector 102 Occ=0.000000D+00 E= 1.900507D+00
MO Center= -2.4D-02, 4.4D-01, 5.9D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.247761 2 S dyz 186 1.216169 3 S dyz
155 -0.829984 2 S dyz 192 -0.806267 3 S dyz
184 -0.546113 3 S dxz 147 0.514216 2 S dxz
82 -0.393877 1 Zn fxxz 87 0.359387 1 Zn fyyz
190 0.357182 3 S dxz 153 -0.326328 2 S dxz
Vector 103 Occ=0.000000D+00 E= 1.901590D+00
MO Center= -8.9D-01, 4.6D-01, -7.2D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.047936 3 S s 150 0.772182 2 S dzz
156 -0.746041 2 S dzz 148 -0.712005 2 S dyy
125 0.681733 2 S s 146 -0.589929 2 S dxy
152 0.519801 2 S dxy 81 0.512699 1 Zn fxxy
54 -0.509248 1 Zn dxx 185 -0.500956 3 S dyy
Vector 104 Occ=0.000000D+00 E= 1.913462D+00
MO Center= 6.1D-01, 4.0D-01, -2.8D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.013778 1 Zn dxy 139 0.987439 2 S px
85 -0.954922 1 Zn fxzz 4 -0.878519 1 Zn s
15 0.819225 1 Zn px 187 0.757527 3 S dzz
24 0.701845 1 Zn px 132 0.705033 2 S s
193 -0.703024 3 S dzz 125 0.661854 2 S s
Vector 105 Occ=0.000000D+00 E= 1.941472D+00
MO Center= 2.0D-01, -4.8D-02, -1.6D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.709631 1 Zn s 48 2.105789 1 Zn dxx
81 2.096565 1 Zn fxxy 5 1.596745 1 Zn s
176 1.442232 3 S px 3 1.346467 1 Zn s
51 1.305155 1 Zn dyy 54 1.211680 1 Zn dxx
53 1.187876 1 Zn dzz 35 -1.111417 1 Zn dzz
Vector 106 Occ=0.000000D+00 E= 2.011222D+00
MO Center= 6.0D-02, 3.5D-01, -1.1D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.085400 1 Zn fxyy 49 0.913802 1 Zn dxy
37 0.704485 1 Zn dxy 31 -0.645576 1 Zn dxy
185 -0.630269 3 S dyy 148 0.605209 2 S dyy
191 0.607983 3 S dyy 154 -0.577648 2 S dyy
162 -0.561745 3 S s 24 0.558912 1 Zn px
Vector 107 Occ=0.000000D+00 E= 2.032696D+00
MO Center= -1.7D+00, 4.1D-01, 4.5D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.654138 2 S dxz 153 -1.474283 2 S dxz
84 -0.978081 1 Zn fxyz 149 -0.861637 2 S dyz
155 0.769258 2 S dyz 50 -0.555686 1 Zn dxz
82 0.537091 1 Zn fxxz 38 -0.412333 1 Zn dxz
32 0.394746 1 Zn dxz 89 -0.336986 1 Zn fzzz
Vector 108 Occ=0.000000D+00 E= 2.053294D+00
MO Center= 1.7D+00, 4.0D-01, 9.2D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.632902 3 S dxz 190 -1.471175 3 S dxz
84 -0.989379 1 Zn fxyz 186 0.901212 3 S dyz
192 -0.802093 3 S dyz 50 -0.679707 1 Zn dxz
38 -0.607290 1 Zn dxz 32 0.560226 1 Zn dxz
82 -0.514468 1 Zn fxxz 52 -0.355158 1 Zn dyz
Vector 109 Occ=0.000000D+00 E= 2.067581D+00
MO Center= -5.9D-02, 3.5D-01, -3.4D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.622470 1 Zn s 152 -1.149126 2 S dxy
189 1.108114 3 S dxy 5 1.080702 1 Zn s
33 -1.000190 1 Zn dyy 146 1.003243 2 S dxy
183 -0.963761 3 S dxy 48 -0.868528 1 Zn dxx
39 0.860692 1 Zn dyy 51 0.842206 1 Zn dyy
Vector 110 Occ=0.000000D+00 E= 2.102407D+00
MO Center= 1.2D-02, -4.7D-01, -7.3D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.723276 1 Zn dyz 34 -3.978958 1 Zn dyz
52 2.495107 1 Zn dyz 116 1.518570 1 Zn gyyyz
118 1.522254 1 Zn gyzzz 109 1.510910 1 Zn gxxyz
46 -1.384362 1 Zn dyz 58 -0.928699 1 Zn dyz
94 0.217329 1 Zn gxxyz 101 0.215465 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.123768D+00
MO Center= 8.4D-03, -4.1D-01, -7.1D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.567536 1 Zn s 39 -2.513949 1 Zn dyy
33 2.070850 1 Zn dyy 41 2.064592 1 Zn dzz
35 -1.800529 1 Zn dzz 51 -1.389989 1 Zn dyy
169 -1.387432 3 S s 132 -1.289726 2 S s
53 1.197894 1 Zn dzz 25 1.000653 1 Zn py
Vector 112 Occ=0.000000D+00 E= 2.145525D+00
MO Center= 1.9D-02, -5.3D-01, 6.1D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.802239 1 Zn dxz 32 -4.073824 1 Zn dxz
50 2.715511 1 Zn dxz 114 1.545146 1 Zn gxzzz
107 1.532583 1 Zn gxxxz 112 1.530454 1 Zn gxyyz
44 -1.409428 1 Zn dxz 56 -1.142805 1 Zn dxz
84 0.309376 1 Zn fxyz 92 0.220264 1 Zn gxxxz
Vector 113 Occ=0.000000D+00 E= 2.194680D+00
MO Center= 4.0D-02, -1.2D-01, -1.2D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.461836 1 Zn s 48 -2.640609 1 Zn dxx
7 2.434173 1 Zn s 5 2.261932 1 Zn s
81 -1.832103 1 Zn fxxy 36 -1.703633 1 Zn dxx
169 -1.674208 3 S s 176 -1.671750 3 S px
54 1.607027 1 Zn dxx 162 1.598496 3 S s
Vector 114 Occ=0.000000D+00 E= 2.217134D+00
MO Center= -7.6D-02, -3.3D-01, -3.5D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.839512 1 Zn dxy 37 3.988899 1 Zn dxy
31 -3.545891 1 Zn dxy 15 2.547015 1 Zn px
85 -2.302754 1 Zn fxzz 24 -2.275949 1 Zn px
132 -1.984405 2 S s 18 1.957359 1 Zn px
169 1.859137 3 S s 139 1.805100 2 S px
Vector 115 Occ=0.000000D+00 E= 2.332083D+00
MO Center= -1.1D-01, 6.2D-02, -1.0D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.298593 1 Zn dxy 31 -2.855989 1 Zn dxy
125 -2.159858 2 S s 24 -2.026297 1 Zn px
55 -1.909814 1 Zn dxy 162 1.918098 3 S s
132 -1.898379 2 S s 169 1.648822 3 S s
15 -1.139770 1 Zn px 124 1.121092 2 S s
Vector 116 Occ=0.000000D+00 E= 2.346847D+00
MO Center= 1.7D-01, -1.1D-01, 3.9D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.987875 1 Zn s 4 -2.478578 1 Zn s
30 2.227051 1 Zn dxx 162 -2.106086 3 S s
36 -2.041081 1 Zn dxx 169 -1.902003 3 S s
125 -1.778022 2 S s 132 -1.733146 2 S s
41 1.558816 1 Zn dzz 48 -1.440271 1 Zn dxx
Vector 117 Occ=0.000000D+00 E= 3.555327D+00
MO Center= -1.5D-01, 4.4D-01, -8.0D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.563500 2 S s 125 5.340547 2 S s
161 -5.126824 3 S s 162 -4.868616 3 S s
151 -2.570715 2 S dxx 154 -2.512039 2 S dyy
156 -2.499103 2 S dzz 188 2.361342 3 S dxx
191 2.306327 3 S dyy 193 2.290147 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.628642D+00
MO Center= 1.4D-01, 4.5D-01, -4.5D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.258153 3 S s 125 5.811475 2 S s
161 5.505879 3 S s 124 5.089296 2 S s
7 2.752887 1 Zn s 193 -2.690350 3 S dzz
191 -2.667563 3 S dyy 188 -2.642451 3 S dxx
156 -2.495594 2 S dzz 154 -2.470348 2 S dyy
Vector 119 Occ=0.000000D+00 E= 3.730725D+00
MO Center= 2.7D-03, -5.1D-01, 3.0D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.454372 1 Zn fxxz 77 1.431041 1 Zn fyyz
79 1.409756 1 Zn fzzz 14 -1.221486 1 Zn pz
87 -0.933004 1 Zn fyyz 89 -0.931479 1 Zn fzzz
82 -0.924257 1 Zn fxxz 17 0.538133 1 Zn pz
26 -0.492113 1 Zn pz 23 -0.398073 1 Zn pz
Vector 120 Occ=0.000000D+00 E= 3.805315D+00
MO Center= 5.2D-04, -4.5D-01, -1.2D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.901382 1 Zn s 76 -1.452060 1 Zn fyyy
78 -1.444763 1 Zn fyzz 71 -1.247506 1 Zn fxxy
81 1.231831 1 Zn fxxy 4 -1.204240 1 Zn s
13 1.196246 1 Zn py 86 0.951854 1 Zn fyyy
54 -0.926918 1 Zn dxx 88 0.921617 1 Zn fyzz
Vector 121 Occ=0.000000D+00 E= 3.929391D+00
MO Center= 1.0D-03, -4.4D-01, -2.1D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.636404 1 Zn fxzz 70 1.359265 1 Zn fxxx
73 1.358554 1 Zn fxyy 12 -1.314477 1 Zn px
161 1.063877 3 S s 80 -1.040464 1 Zn fxxx
124 -1.025119 2 S s 83 -1.004772 1 Zn fxyy
49 -0.938711 1 Zn dxy 85 -0.770506 1 Zn fxzz
Vector 122 Occ=0.000000D+00 E= 4.167851D+00
MO Center= 8.7D-03, -5.6D-01, 8.3D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.537553 1 Zn s 3 14.529500 1 Zn s
48 11.124654 1 Zn dxx 51 10.995618 1 Zn dyy
53 10.946123 1 Zn dzz 6 -10.546007 1 Zn s
5 9.338910 1 Zn s 59 6.089214 1 Zn dzz
57 6.058679 1 Zn dyy 54 5.981728 1 Zn dxx
Vector 123 Occ=0.000000D+00 E= 4.663086D+00
MO Center= 2.8D-03, -5.0D-01, -1.5D-08, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.927629 1 Zn fyyz 87 -1.621280 1 Zn fyyz
72 -0.740046 1 Zn fxxz 79 -0.734096 1 Zn fzzz
82 0.415839 1 Zn fxxz 89 0.415172 1 Zn fzzz
67 0.163710 1 Zn fyyz 192 0.052338 3 S dyz
155 0.051686 2 S dyz 62 -0.041544 1 Zn fxxz
Vector 124 Occ=0.000000D+00 E= 4.669201D+00
MO Center= 2.9D-03, -5.0D-01, -2.0D-08, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.766122 1 Zn fyzz 88 -1.569437 1 Zn fyzz
76 -1.003624 1 Zn fyyy 86 0.542527 1 Zn fyyy
71 0.284767 1 Zn fxxy 81 -0.180448 1 Zn fxxy
68 0.155243 1 Zn fyzz 16 0.077130 1 Zn py
125 -0.072880 2 S s 162 -0.071652 3 S s
Vector 125 Occ=0.000000D+00 E= 4.738783D+00
MO Center= -1.2D-03, -4.8D-01, -5.7D-09, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.674524 1 Zn fxyz 84 -2.832954 1 Zn fxyz
64 0.265009 1 Zn fxyz 153 -0.230999 2 S dxz
72 -0.213732 1 Zn fxxz 190 -0.204473 3 S dxz
50 -0.186447 1 Zn dxz 56 -0.141995 1 Zn dxz
82 0.124703 1 Zn fxxz 141 -0.118902 2 S pz
Vector 126 Occ=0.000000D+00 E= 4.753853D+00
MO Center= 6.5D-03, -5.0D-01, 2.6D-08, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.858145 1 Zn fxxz 82 -1.687373 1 Zn fxxz
79 -0.967804 1 Zn fzzz 89 0.664730 1 Zn fzzz
74 0.353080 1 Zn fxyz 84 -0.217145 1 Zn fxyz
190 -0.213577 3 S dxz 153 0.178332 2 S dxz
62 0.161968 1 Zn fxxz 192 -0.145042 3 S dyz
Vector 127 Occ=0.000000D+00 E= 4.788581D+00
MO Center= 2.5D-03, -4.7D-01, -5.4D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.026914 1 Zn fxyy 83 -1.896645 1 Zn fxyy
70 -0.738334 1 Zn fxxx 75 -0.621156 1 Zn fxzz
80 0.508890 1 Zn fxxx 85 0.459021 1 Zn fxzz
24 -0.359887 1 Zn px 49 -0.331427 1 Zn dxy
169 0.323797 3 S s 132 -0.321510 2 S s
Vector 128 Occ=0.000000D+00 E= 4.886804D+00
MO Center= 4.7D-04, -5.0D-01, 8.8D-10, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.755149 1 Zn fxzz 85 -2.420884 1 Zn fxzz
49 1.176342 1 Zn dxy 70 -1.155621 1 Zn fxxx
15 1.029612 1 Zn px 125 0.875173 2 S s
162 -0.853133 3 S s 18 0.734387 1 Zn px
139 0.612382 2 S px 176 0.605977 3 S px
Vector 129 Occ=0.000000D+00 E= 5.049228D+00
MO Center= 2.4D-03, -4.5D-01, -2.9D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.208927 1 Zn fxxy 81 -2.509923 1 Zn fxxy
48 -2.123192 1 Zn dxx 4 -1.445354 1 Zn s
3 -1.188856 1 Zn s 51 -1.130145 1 Zn dyy
162 1.106260 3 S s 125 1.084195 2 S s
7 1.065068 1 Zn s 88 0.993822 1 Zn fyzz
Vector 130 Occ=0.000000D+00 E= 6.003471D+00
MO Center= 3.6D-03, -5.0D-01, 1.8D-08, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.360137 1 Zn dyz 40 -4.002758 1 Zn dyz
116 -3.421403 1 Zn gyyyz 118 -3.421694 1 Zn gyzzz
109 -3.360006 1 Zn gxxyz 46 1.696625 1 Zn dyz
52 -1.433244 1 Zn dyz 58 0.468536 1 Zn dyz
26 0.105901 1 Zn pz 94 -0.076197 1 Zn gxxyz
Vector 131 Occ=0.000000D+00 E= 6.017628D+00
MO Center= 3.4D-03, -4.9D-01, 6.4D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.963473 1 Zn dyy 35 -2.352811 1 Zn dzz
39 -2.237446 1 Zn dyy 115 -1.898725 1 Zn gyyyy
110 1.839437 1 Zn gxxzz 41 1.746047 1 Zn dzz
108 -1.486091 1 Zn gxxyy 119 1.477931 1 Zn gzzzz
7 1.260476 1 Zn s 45 0.952056 1 Zn dyy
Vector 132 Occ=0.000000D+00 E= 6.035640D+00
MO Center= 4.0D-03, -5.2D-01, 1.2D-07, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.482878 1 Zn dxz 38 -4.124368 1 Zn dxz
114 -3.495167 1 Zn gxzzz 112 -3.443793 1 Zn gxyyz
107 -3.417943 1 Zn gxxxz 44 1.739354 1 Zn dxz
50 -1.583429 1 Zn dxz 56 0.575165 1 Zn dxz
84 -0.169402 1 Zn fxyz 74 0.138309 1 Zn fxyz
Vector 133 Occ=0.000000D+00 E= 6.112422D+00
MO Center= 2.1D-03, -5.5D-01, 2.0D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.279745 1 Zn dxx 36 -2.526525 1 Zn dxx
7 2.269821 1 Zn s 35 -2.210667 1 Zn dzz
105 -2.025361 1 Zn gxxxx 117 1.987267 1 Zn gyyzz
41 1.681875 1 Zn dzz 108 -1.408948 1 Zn gxxyy
119 1.331897 1 Zn gzzzz 48 -1.230463 1 Zn dxx
Vector 134 Occ=0.000000D+00 E= 6.120195D+00
MO Center= 7.5D-03, -5.3D-01, -5.7D-08, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.861366 1 Zn dxy 37 -4.502949 1 Zn dxy
113 -3.707620 1 Zn gxyzz 111 -3.622072 1 Zn gxyyy
106 -3.488043 1 Zn gxxxy 49 -2.191028 1 Zn dxy
43 1.870236 1 Zn dxy 24 1.552322 1 Zn px
132 1.292988 2 S s 169 -1.235623 3 S s
Vector 135 Occ=0.000000D+00 E= 7.074649D+00
MO Center= 3.1D-03, -5.0D-01, 1.6D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.863596 1 Zn gyyzz 115 -0.859991 1 Zn gyyyy
119 -0.735450 1 Zn gzzzz 102 -0.700372 1 Zn gyyzz
108 0.702763 1 Zn gxxyy 4 -0.511786 1 Zn s
53 -0.188474 1 Zn dzz 51 -0.185343 1 Zn dyy
48 -0.184046 1 Zn dxx 100 0.156733 1 Zn gyyyy
Vector 136 Occ=0.000000D+00 E= 7.074686D+00
MO Center= 3.1D-03, -5.0D-01, 1.3D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.399415 1 Zn gyyyz 118 -3.040024 1 Zn gyzzz
109 -1.098214 1 Zn gxxyz 101 -0.523759 1 Zn gyyyz
103 0.467166 1 Zn gyzzz 94 0.168433 1 Zn gxxyz
112 0.040630 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.075778D+00
MO Center= 3.5D-03, -5.0D-01, 1.3D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.338712 1 Zn gxyyz 107 -1.590359 1 Zn gxxxz
97 -1.128892 1 Zn gxyyz 114 -0.848346 1 Zn gxzzz
92 0.245569 1 Zn gxxxz 99 0.131168 1 Zn gxzzz
109 -0.063326 1 Zn gxxyz 118 0.034232 1 Zn gyzzz
Vector 138 Occ=0.000000D+00 E= 7.076756D+00
MO Center= 3.4D-03, -5.0D-01, 1.9D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.008721 1 Zn gxyzz 111 -2.901695 1 Zn gxyyy
98 -0.927546 1 Zn gxyzz 106 0.865842 1 Zn gxxxy
96 0.443536 1 Zn gxyyy 91 -0.136092 1 Zn gxxxy
83 -0.037758 1 Zn fxyy 31 0.029206 1 Zn dxy
162 -0.028220 3 S s 108 0.027533 1 Zn gxxyy
Vector 139 Occ=0.000000D+00 E= 7.084006D+00
MO Center= 3.5D-03, -5.0D-01, 3.5D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.270546 1 Zn gxxyz 118 -1.650334 1 Zn gyzzz
94 -1.110104 1 Zn gxxyz 116 -0.696668 1 Zn gyyyz
107 -0.438212 1 Zn gxxxz 114 0.439099 1 Zn gxzzz
103 0.260449 1 Zn gyzzz 101 0.114008 1 Zn gyyyz
99 -0.068936 1 Zn gxzzz 92 0.065830 1 Zn gxxxz
Vector 140 Occ=0.000000D+00 E= 7.086210D+00
MO Center= 3.7D-03, -5.0D-01, 3.2D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -3.288636 1 Zn gxzzz 107 3.121812 1 Zn gxxxz
109 0.983022 1 Zn gxxyz 112 0.900828 1 Zn gxyyz
99 0.517279 1 Zn gxzzz 92 -0.467472 1 Zn gxxxz
118 -0.235892 1 Zn gyzzz 94 -0.150060 1 Zn gxxyz
97 -0.125978 1 Zn gxyyz 32 -0.114087 1 Zn dxz
Vector 141 Occ=0.000000D+00 E= 7.089333D+00
MO Center= 3.7D-03, -5.0D-01, -2.9D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.344187 1 Zn gxxyy 110 2.009368 1 Zn gxxzz
117 -1.163506 1 Zn gyyzz 105 -1.041031 1 Zn gxxxx
93 -0.620030 1 Zn gxxyy 4 -0.472891 1 Zn s
115 -0.426227 1 Zn gyyyy 95 -0.269226 1 Zn gxxzz
102 0.233441 1 Zn gyyzz 48 -0.223015 1 Zn dxx
Vector 142 Occ=0.000000D+00 E= 7.100931D+00
MO Center= 3.7D-03, -5.0D-01, 1.1D-08, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.320823 1 Zn gxxzz 108 -2.680453 1 Zn gxxyy
119 -0.839681 1 Zn gzzzz 95 -0.763174 1 Zn gxxzz
105 -0.504599 1 Zn gxxxx 3 0.328352 1 Zn s
93 0.301008 1 Zn gxxyy 4 0.292294 1 Zn s
115 0.290728 1 Zn gyyyy 81 -0.253214 1 Zn fxxy
Vector 143 Occ=0.000000D+00 E= 7.129474D+00
MO Center= 3.9D-03, -5.0D-01, -5.5D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.102177 1 Zn gxyzz 106 -3.536716 1 Zn gxxxy
111 1.774339 1 Zn gxyyy 98 -0.662664 1 Zn gxyzz
49 -0.607487 1 Zn dxy 91 0.498187 1 Zn gxxxy
15 -0.394139 1 Zn px 31 0.393930 1 Zn dxy
85 0.382940 1 Zn fxzz 162 0.369933 3 S s
Vector 144 Occ=0.000000D+00 E= 8.018175D+00
MO Center= 3.3D-03, -5.4D-01, -2.9D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.282090 1 Zn s 3 27.128588 1 Zn s
6 -24.234630 1 Zn s 48 19.969791 1 Zn dxx
51 19.757318 1 Zn dyy 53 19.664676 1 Zn dzz
110 -17.392849 1 Zn gxxzz 117 -17.365292 1 Zn gyyzz
108 -17.258050 1 Zn gxxyy 39 -11.778148 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200025D+01
MO Center= -6.4D-01, 4.8D-01, -2.1D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.206593 2 S s 161 -2.938916 3 S s
125 2.781227 2 S s 122 -2.605716 2 S s
145 -1.958944 2 S dxx 148 -1.953928 2 S dyy
150 -1.952282 2 S dzz 159 1.824613 3 S s
162 -1.827244 3 S s 123 1.478108 2 S s
Vector 146 Occ=0.000000D+00 E= 1.204282D+01
MO Center= 6.4D-01, 4.8D-01, -4.4D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.217958 3 S s 162 3.137464 3 S s
124 2.961060 2 S s 159 -2.608147 3 S s
125 2.314825 2 S s 182 -1.984941 3 S dxx
185 -1.981962 3 S dyy 187 -1.978941 3 S dzz
122 -1.827082 2 S s 193 -1.470625 3 S dzz
Vector 147 Occ=0.000000D+00 E= 1.542274D+01
MO Center= 1.8D-03, -6.1D-01, -4.8D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.597910 1 Zn pz 23 3.911784 1 Zn pz
77 -3.192191 1 Zn fyyz 79 -3.192424 1 Zn fzzz
72 -3.108657 1 Zn fxxz 109 2.831974 1 Zn gxxyz
116 2.831528 1 Zn gyyyz 118 2.830929 1 Zn gyzzz
40 2.564768 1 Zn dyz 17 2.387901 1 Zn pz
Vector 148 Occ=0.000000D+00 E= 1.543331D+01
MO Center= 2.0D-03, -5.9D-01, -2.1D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.419409 1 Zn py 22 2.913268 1 Zn py
76 -2.380666 1 Zn fyyy 78 -2.382752 1 Zn fyzz
71 -2.299950 1 Zn fxxy 16 1.773198 1 Zn py
115 1.627419 1 Zn gyyyy 81 -1.567364 1 Zn fxxy
86 -1.546719 1 Zn fyyy 88 -1.551056 1 Zn fyzz
Vector 149 Occ=0.000000D+00 E= 1.545003D+01
MO Center= -3.7D-02, -4.9D-01, -3.0D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.987095 1 Zn gxxxz 112 2.986861 1 Zn gxyyz
114 2.984977 1 Zn gxzzz 38 2.747131 1 Zn dxz
99 -1.838696 1 Zn gxzzz 92 -1.829315 1 Zn gxxxz
97 -1.832126 1 Zn gxyyz 14 1.608085 1 Zn pz
32 -1.564576 1 Zn dxz 23 1.371435 1 Zn pz
Vector 150 Occ=0.000000D+00 E= 1.546529D+01
MO Center= 4.4D-02, -4.0D-01, 3.0D-07, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.596253 1 Zn pz 23 11.594902 1 Zn pz
72 -9.455577 1 Zn fxxz 77 -9.407410 1 Zn fyyz
79 -9.391499 1 Zn fzzz 17 7.018232 1 Zn pz
82 -6.141306 1 Zn fxxz 87 -6.156523 1 Zn fyyz
89 -6.160721 1 Zn fzzz 20 4.868312 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.549654D+01
MO Center= -2.4D-02, -5.3D-01, 4.1D-07, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.318793 1 Zn py 22 3.693672 1 Zn py
71 -3.136078 1 Zn fxxy 78 -2.998587 1 Zn fyzz
76 -2.949585 1 Zn fyyy 16 2.227442 1 Zn py
86 -1.956426 1 Zn fyyy 88 -1.941575 1 Zn fyzz
117 1.943979 1 Zn gyyzz 81 -1.881164 1 Zn fxxy
Vector 152 Occ=0.000000D+00 E= 1.550263D+01
MO Center= -5.6D-02, -4.9D-01, 3.9D-08, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.960622 1 Zn py 106 2.887924 1 Zn gxxxy
111 2.887611 1 Zn gxyyy 113 2.887162 1 Zn gxyzz
37 2.760226 1 Zn dxy 22 2.534398 1 Zn py
76 -2.078870 1 Zn fyyy 78 -2.065205 1 Zn fyzz
71 -1.972133 1 Zn fxxy 98 -1.741518 1 Zn gxyzz
Vector 153 Occ=0.000000D+00 E= 1.550733D+01
MO Center= 7.8D-02, -4.0D-01, -1.1D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.803631 1 Zn py 22 10.958325 1 Zn py
76 -8.955779 1 Zn fyyy 78 -8.925270 1 Zn fyzz
71 -8.636772 1 Zn fxxy 16 6.587424 1 Zn py
81 -5.829083 1 Zn fxxy 86 -5.742940 1 Zn fyyy
88 -5.755128 1 Zn fyzz 19 4.516395 1 Zn py
Vector 154 Occ=0.000000D+00 E= 1.556037D+01
MO Center= -6.7D-03, -4.7D-01, 1.7D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 13.945217 1 Zn px 21 11.954610 1 Zn px
75 -10.043688 1 Zn fxzz 70 -9.604808 1 Zn fxxx
73 -9.637164 1 Zn fxyy 15 7.162986 1 Zn px
80 -6.264851 1 Zn fxxx 83 -6.256370 1 Zn fxyy
85 -6.124320 1 Zn fxzz 18 4.889834 1 Zn px
Vector 155 Occ=0.000000D+00 E= 1.560148D+01
MO Center= 3.1D-03, -5.0D-01, 6.6D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.694406 1 Zn fyyz 77 -1.515801 1 Zn fyyz
69 -0.692749 1 Zn fzzz 87 0.662154 1 Zn fyyz
62 -0.606012 1 Zn fxxz 79 0.438859 1 Zn fzzz
72 0.387573 1 Zn fxxz 89 -0.143350 1 Zn fzzz
82 -0.120167 1 Zn fxxz 14 -0.053380 1 Zn pz
Vector 156 Occ=0.000000D+00 E= 1.560428D+01
MO Center= 3.1D-03, -5.0D-01, 1.3D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.534181 1 Zn fyzz 78 -1.671970 1 Zn fyzz
66 -0.928729 1 Zn fyyy 88 0.484350 1 Zn fyzz
86 -0.344993 1 Zn fyyy 76 0.329442 1 Zn fyyy
71 -0.322305 1 Zn fxxy 13 0.284858 1 Zn py
22 0.249035 1 Zn py 61 0.199534 1 Zn fxxy
Vector 157 Occ=0.000000D+00 E= 1.563779D+01
MO Center= 2.2D-02, -4.8D-01, 1.4D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.710429 1 Zn gxxyy 110 7.719319 1 Zn gxxzz
117 7.634669 1 Zn gyyzz 6 7.276175 1 Zn s
4 -4.858056 1 Zn s 30 -3.985081 1 Zn dxx
33 -3.936205 1 Zn dyy 35 -3.939951 1 Zn dzz
105 3.898081 1 Zn gxxxx 115 3.813907 1 Zn gyyyy
Vector 158 Occ=0.000000D+00 E= 1.564297D+01
MO Center= 5.8D-03, -5.2D-01, 1.5D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.211493 1 Zn fxyz 74 -2.480796 1 Zn fxyz
84 1.099420 1 Zn fxyz 38 0.332088 1 Zn dxz
112 0.324194 1 Zn gxyyz 62 -0.315940 1 Zn fxxz
107 0.315491 1 Zn gxxxz 114 0.310400 1 Zn gxzzz
32 -0.218437 1 Zn dxz 97 -0.186655 1 Zn gxyyz
Vector 159 Occ=0.000000D+00 E= 1.565057D+01
MO Center= 1.2D-03, -5.0D-01, -2.5D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.611996 1 Zn fxxz 72 -1.354030 1 Zn fxxz
69 -0.835937 1 Zn fzzz 82 0.785977 1 Zn fxxz
79 0.683200 1 Zn fzzz 64 0.516747 1 Zn fxyz
74 -0.304875 1 Zn fxyz 14 -0.249382 1 Zn pz
23 -0.234171 1 Zn pz 77 0.222146 1 Zn fyyz
Vector 160 Occ=0.000000D+00 E= 1.566991D+01
MO Center= 3.5D-03, -5.2D-01, 4.0D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.653734 1 Zn fxyy 73 -1.883498 1 Zn fxyy
60 -0.769451 1 Zn fxxx 83 0.547041 1 Zn fxyy
12 0.426148 1 Zn px 65 -0.416844 1 Zn fxzz
80 -0.402138 1 Zn fxxx 37 0.378200 1 Zn dxy
111 0.351989 1 Zn gxyyy 21 0.348570 1 Zn px
Vector 161 Occ=0.000000D+00 E= 1.573741D+01
MO Center= 6.4D-03, -5.2D-01, -1.6D-08, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.696857 1 Zn px 21 2.960654 1 Zn px
70 -2.960683 1 Zn fxxx 65 -2.667505 1 Zn fxzz
73 -2.600276 1 Zn fxyy 85 -2.546046 1 Zn fxzz
15 2.214640 1 Zn px 83 -1.632552 1 Zn fxyy
18 1.519994 1 Zn px 80 -1.440223 1 Zn fxxx
Vector 162 Occ=0.000000D+00 E= 1.582242D+01
MO Center= 3.0D-03, -5.2D-01, 9.2D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.230176 1 Zn fxxy 61 -2.566613 1 Zn fxxy
13 -2.258508 1 Zn py 22 -1.814111 1 Zn py
88 1.382174 1 Zn fyzz 16 -1.307213 1 Zn py
86 1.262132 1 Zn fyyy 76 1.139936 1 Zn fyyy
19 -0.956186 1 Zn py 68 0.957760 1 Zn fyzz
Vector 163 Occ=0.000000D+00 E= 1.704050D+01
MO Center= -1.8D+00, 4.9D-01, 1.6D-08, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.370926 2 S pz 128 -1.205643 2 S pz
138 -0.951390 2 S pz 141 0.595618 2 S pz
144 -0.406137 2 S pz 135 0.242500 2 S pz
168 -0.133597 3 S pz 165 0.117677 3 S pz
84 0.114186 1 Zn fxyz 175 0.091962 3 S pz
Vector 164 Occ=0.000000D+00 E= 1.704811D+01
MO Center= -1.9D+00, 4.9D-01, -1.6D-09, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.236190 2 S py 127 -1.086585 2 S py
137 -0.861408 2 S py 129 0.602636 2 S px
140 0.547041 2 S py 126 -0.529907 2 S px
136 -0.418963 2 S px 143 -0.379454 2 S py
7 0.360653 1 Zn s 139 0.262791 2 S px
Vector 165 Occ=0.000000D+00 E= 1.705415D+01
MO Center= 1.9D+00, 4.9D-01, 8.5D-08, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.226265 3 S py 164 -1.077828 3 S py
174 -0.852898 3 S py 166 -0.622906 3 S px
163 0.547329 3 S px 177 0.540887 3 S py
173 0.433738 3 S px 7 0.405306 1 Zn s
180 -0.379509 3 S py 176 -0.274461 3 S px
Vector 166 Occ=0.000000D+00 E= 1.706618D+01
MO Center= 1.8D+00, 4.9D-01, -9.5D-08, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.371100 3 S pz 165 -1.205625 3 S pz
175 -0.951308 3 S pz 178 0.596208 3 S pz
181 -0.409639 3 S pz 172 0.246722 3 S pz
131 0.134054 2 S pz 128 -0.117689 2 S pz
72 0.109541 1 Zn fxxz 84 -0.093590 1 Zn fxyz
Vector 167 Occ=0.000000D+00 E= 1.726442D+01
MO Center= -1.3D+00, 4.8D-01, 2.1D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.153050 2 S px 126 -0.996597 2 S px
136 -0.897590 2 S px 139 0.801619 2 S px
130 -0.571185 2 S py 13 -0.543335 1 Zn py
6 0.503417 1 Zn s 127 0.493488 2 S py
48 -0.489393 1 Zn dxx 166 -0.490486 3 S px
Vector 168 Occ=0.000000D+00 E= 1.730096D+01
MO Center= 1.3D+00, 4.8D-01, -3.6D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.152661 3 S px 12 1.053696 1 Zn px
163 -0.995069 3 S px 173 -0.908027 3 S px
15 0.884703 1 Zn px 176 0.863639 3 S px
85 -0.679900 1 Zn fxzz 18 0.657651 1 Zn px
21 0.652972 1 Zn px 73 -0.642714 1 Zn fxyy
Vector 169 Occ=0.000000D+00 E= 1.934100D+01
MO Center= 3.1D-03, -5.0D-01, 2.9D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.668925 1 Zn gyyzz 117 -3.068786 1 Zn gyyzz
100 -1.035715 1 Zn gyyyy 104 -0.917449 1 Zn gzzzz
115 0.571542 1 Zn gyyyy 93 0.559095 1 Zn gxxyy
119 0.507728 1 Zn gzzzz 98 0.377254 1 Zn gxyzz
108 -0.288326 1 Zn gxxyy 113 -0.205226 1 Zn gxyzz
Vector 170 Occ=0.000000D+00 E= 1.934101D+01
MO Center= 3.1D-03, -5.0D-01, 2.5D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.952959 1 Zn gyyyz 103 -3.654979 1 Zn gyzzz
116 -2.150873 1 Zn gyyyz 118 1.989492 1 Zn gyzzz
94 -0.895365 1 Zn gxxyz 97 0.632175 1 Zn gxyyz
109 0.487365 1 Zn gxxyz 112 -0.344175 1 Zn gxyyz
92 -0.131182 1 Zn gxxxz 99 -0.079648 1 Zn gxzzz
Vector 171 Occ=0.000000D+00 E= 1.934321D+01
MO Center= 3.1D-03, -5.0D-01, 2.7D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.653803 1 Zn gxyyz 112 -4.711212 1 Zn gxyyz
92 -1.692787 1 Zn gxxxz 99 -1.190983 1 Zn gxzzz
107 0.919424 1 Zn gxxxz 114 0.646928 1 Zn gxzzz
103 0.294184 1 Zn gyzzz 101 -0.274046 1 Zn gyyyz
118 -0.160053 1 Zn gyzzz 116 0.149156 1 Zn gyyyz
Vector 172 Occ=0.000000D+00 E= 1.934375D+01
MO Center= 3.1D-03, -5.0D-01, 4.0D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.162284 1 Zn gxyzz 113 -3.894921 1 Zn gxyzz
96 -3.358876 1 Zn gxyyy 111 1.832021 1 Zn gxyyy
91 0.968594 1 Zn gxxxy 106 -0.523821 1 Zn gxxxy
102 -0.304385 1 Zn gyyzz 117 0.165113 1 Zn gyyzz
95 -0.072022 1 Zn gxxzz 104 0.062655 1 Zn gzzzz
Vector 173 Occ=0.000000D+00 E= 1.934841D+01
MO Center= 2.9D-03, -5.0D-01, 1.5D-08, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.905584 1 Zn gxxyz 109 -4.313507 1 Zn gxxyz
103 -1.669222 1 Zn gyzzz 99 1.578788 1 Zn gxzzz
92 -1.543276 1 Zn gxxxz 101 -0.959429 1 Zn gyyyz
118 0.903230 1 Zn gyzzz 114 -0.855410 1 Zn gxzzz
107 0.845417 1 Zn gxxxz 116 0.516303 1 Zn gyyyz
Vector 174 Occ=0.000000D+00 E= 1.934979D+01
MO Center= 3.5D-03, -5.0D-01, 4.8D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.585021 1 Zn gxzzz 94 3.521110 1 Zn gxxyz
92 3.403105 1 Zn gxxxz 114 1.942110 1 Zn gxzzz
109 -1.921333 1 Zn gxxyz 107 -1.864996 1 Zn gxxxz
103 -0.751533 1 Zn gyzzz 97 0.578779 1 Zn gxyyz
101 -0.419112 1 Zn gyyyz 118 0.406644 1 Zn gyzzz
Vector 175 Occ=0.000000D+00 E= 1.935230D+01
MO Center= 3.2D-03, -5.0D-01, -1.8D-08, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.810527 1 Zn gxxyy 95 2.721611 1 Zn gxxzz
108 -2.609887 1 Zn gxxyy 110 -1.462283 1 Zn gxxzz
102 -1.341249 1 Zn gyyzz 90 -1.258510 1 Zn gxxxx
117 0.736104 1 Zn gyyzz 105 0.701483 1 Zn gxxxx
100 -0.573758 1 Zn gyyyy 115 0.311572 1 Zn gyyyy
Vector 176 Occ=0.000000D+00 E= 1.935863D+01
MO Center= 3.2D-03, -5.0D-01, 1.8D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.145651 1 Zn gxxzz 93 -3.268667 1 Zn gxxyy
110 -2.840692 1 Zn gxxzz 108 1.762662 1 Zn gxxyy
104 -0.886791 1 Zn gzzzz 100 0.513332 1 Zn gyyyy
119 0.459565 1 Zn gzzzz 90 -0.322809 1 Zn gxxxx
115 -0.297825 1 Zn gyyyy 48 0.174900 1 Zn dxx
Vector 177 Occ=0.000000D+00 E= 1.937734D+01
MO Center= 3.2D-03, -5.0D-01, -1.5D-09, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.912884 1 Zn gxyzz 91 -3.993399 1 Zn gxxxy
113 -2.657757 1 Zn gxyzz 96 2.335455 1 Zn gxyyy
106 2.230721 1 Zn gxxxy 111 -1.243395 1 Zn gxyyy
15 0.261144 1 Zn px 49 0.238802 1 Zn dxy
12 0.236495 1 Zn px 85 -0.233076 1 Zn fxzz
Vector 178 Occ=0.000000D+00 E= 3.488218D+01
MO Center= 3.1D-03, -5.0D-01, 2.7D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.072544 1 Zn pz 72 -4.078940 1 Zn fxxz
77 -4.080894 1 Zn fyyz 79 -4.081712 1 Zn fzzz
62 -3.744268 1 Zn fxxz 67 -3.743471 1 Zn fyyz
69 -3.743178 1 Zn fzzz 23 2.946728 1 Zn pz
11 1.760984 1 Zn pz 17 1.752378 1 Zn pz
Vector 179 Occ=0.000000D+00 E= 3.494170D+01
MO Center= 3.0D-03, -5.0D-01, -3.2D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.151579 1 Zn py 71 -4.178093 1 Zn fxxy
76 -4.131212 1 Zn fyyy 78 -4.127967 1 Zn fyzz
61 -3.737467 1 Zn fxxy 66 -3.752752 1 Zn fyyy
68 -3.753780 1 Zn fyzz 22 3.010212 1 Zn py
16 1.794842 1 Zn py 10 1.767205 1 Zn py
Vector 180 Occ=0.000000D+00 E= 3.503040D+01
MO Center= 3.2D-03, -5.0D-01, -2.4D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.295434 1 Zn px 70 -4.235147 1 Zn fxxx
73 -4.231145 1 Zn fxyy 75 -4.184558 1 Zn fxzz
60 -3.755972 1 Zn fxxx 63 -3.757084 1 Zn fxyy
65 -3.772428 1 Zn fxzz 21 3.085131 1 Zn px
15 1.916078 1 Zn px 9 1.777568 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134501D+01
MO Center= 3.1D-03, -5.0D-01, 2.4D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.586782 1 Zn dyz 34 -17.199267 1 Zn dyz
94 14.591102 1 Zn gxxyz 101 14.592825 1 Zn gyyyz
103 14.593113 1 Zn gyzzz 109 10.808372 1 Zn gxxyz
116 10.805992 1 Zn gyyyz 118 10.805660 1 Zn gyzzz
40 -9.547804 1 Zn dyz 44 -0.318876 1 Zn dxz
Vector 182 Occ=0.000000D+00 E= 4.134904D+01
MO Center= 3.1D-03, -5.0D-01, -3.3D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 12.149910 1 Zn dyy 47 -10.181145 1 Zn dzz
33 -9.264095 1 Zn dyy 95 -7.837966 1 Zn gxxzz
100 7.850448 1 Zn gyyyy 35 7.754568 1 Zn dzz
93 6.589893 1 Zn gxxyy 104 -6.578916 1 Zn gzzzz
110 -5.803241 1 Zn gxxzz 115 5.818592 1 Zn gyyyy
Vector 183 Occ=0.000000D+00 E= 4.135650D+01
MO Center= 3.1D-03, -5.0D-01, 5.4D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582044 1 Zn dxz 32 -17.226906 1 Zn dxz
92 14.592395 1 Zn gxxxz 97 14.592793 1 Zn gxyyz
99 14.594856 1 Zn gxzzz 107 10.821704 1 Zn gxxxz
112 10.821180 1 Zn gxyyz 114 10.818331 1 Zn gxzzz
38 -9.523892 1 Zn dxz 50 0.339725 1 Zn dxz
Vector 184 Occ=0.000000D+00 E= 4.137467D+01
MO Center= 3.2D-03, -5.0D-01, 5.7D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 12.614838 1 Zn dxx 30 -9.646997 1 Zn dxx
90 8.147777 1 Zn gxxxx 102 -8.166064 1 Zn gyyzz
47 -7.974150 1 Zn dzz 35 6.126320 1 Zn dzz
105 6.056955 1 Zn gxxxx 117 -6.077311 1 Zn gyyzz
36 -5.301834 1 Zn dxx 93 5.148691 1 Zn gxxyy
Vector 185 Occ=0.000000D+00 E= 4.137720D+01
MO Center= 3.1D-03, -5.0D-01, -4.3D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.092504 1 Zn dxy 31 -16.941497 1 Zn dxy
91 14.285419 1 Zn gxxxy 96 14.289388 1 Zn gxyyy
98 14.292401 1 Zn gxyzz 106 10.634828 1 Zn gxxxy
111 10.628925 1 Zn gxyyy 113 10.624610 1 Zn gxyzz
37 -9.255720 1 Zn dxy 42 2.650769 1 Zn dxx
Vector 186 Occ=0.000000D+00 E= 4.673720D+01
MO Center= 3.1D-03, -5.1D-01, 2.3D-12, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.962038 1 Zn gxxyy 110 27.974279 1 Zn gxxzz
117 27.966894 1 Zn gyyzz 30 -21.144109 1 Zn dxx
33 -21.139825 1 Zn dyy 35 -21.152862 1 Zn dzz
93 20.624915 1 Zn gxxyy 95 20.628614 1 Zn gxxzz
102 20.625872 1 Zn gyyzz 6 17.208858 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430556D+01
MO Center= 3.1D-03, -5.0D-01, 2.3D-10, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.962216 1 Zn s 30 -26.455399 1 Zn dxx
33 -26.429197 1 Zn dyy 35 -26.422056 1 Zn dzz
108 25.700285 1 Zn gxxyy 110 25.696220 1 Zn gxxzz
117 25.684583 1 Zn gyyzz 3 20.806965 1 Zn s
6 20.238584 1 Zn s 5 -15.758121 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942496D+02
MO Center= -1.0D+00, 4.9D-01, 2.8D-13, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.715986 2 S s 122 -1.528270 2 S s
120 -1.367638 2 S s 124 1.032880 2 S s
158 -0.924533 3 S s 159 0.822686 3 S s
123 0.760802 2 S s 157 0.736945 3 S s
125 0.707555 2 S s 161 -0.555653 3 S s
Vector 189 Occ=0.000000D+00 E= 1.942972D+02
MO Center= 1.0D+00, 4.9D-01, 2.9D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.716228 3 S s 159 -1.529669 3 S s
157 -1.367696 3 S s 161 1.034342 3 S s
121 0.924970 2 S s 122 -0.825132 2 S s
162 0.775901 3 S s 160 0.756541 3 S s
120 -0.737033 2 S s 124 0.558223 2 S s
Line search:
step= 1.00 grad=-5.4D-03 hess= 5.0D-04 energy= -2575.561059 mode=restrict
new step= 4.00 predicted energy= -2575.569947
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Zn 30.0000 0.01200316 -0.37353256 0.00000000
2 S 16.0000 -2.08001129 0.42743733 0.00000000
3 S 16.0000 2.06800813 0.42028878 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 261.2994523550
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3175576059 4.4552953198 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.65D-06 2.25D-06 2.52D-06 4.23D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5628232282 1.36D-01 1.95D-02 63061.3
2 -2575.5694777977 1.69D-02 5.43D-03 63130.2
3 -2575.5698565138 6.48D-03 2.35D-03 63241.1
4 -2575.5698984497 2.61D-03 9.27D-04 63351.8
5 -2575.5699058098 1.10D-03 3.82D-04 63449.5
6 -2575.5699071598 4.71D-04 1.59D-04 63531.5
Total DFT energy = -2575.569907159846
One electron energy = -4089.043893875254
Coulomb energy = 1374.456120340441
Exchange-Corr. energy = -122.281585980013
Nuclear repulsion energy = 261.299452354980
Numeric. integr. density = 61.000000077467
Total iterative time = 482.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475181D+02
MO Center= 1.2D-02, -3.7D-01, -4.3D-13, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001185 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914509D+01
MO Center= -2.1D+00, 4.3D-01, -1.9D-12, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654167 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910208D+01
MO Center= 2.1D+00, 4.2D-01, -9.6D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654162 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246521D+01
MO Center= 1.2D-02, -3.7D-01, -4.4D-10, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986497 1 Zn s 3 -0.044986 1 Zn s
4 0.033523 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744277D+01
MO Center= 1.2D-02, -3.7D-01, 1.9D-08, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998890 1 Zn pz
Vector 6 Occ=1.000000D+00 E=-3.744265D+01
MO Center= 1.2D-02, -3.7D-01, -1.9D-08, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.997054 1 Zn py 9 -0.060491 1 Zn px
Vector 7 Occ=1.000000D+00 E=-3.744107D+01
MO Center= 1.2D-02, -3.7D-01, -5.8D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.997036 1 Zn px 10 0.060491 1 Zn py
Vector 8 Occ=1.000000D+00 E=-8.225385D+00
MO Center= -2.1D+00, 4.3D-01, -1.3D-09, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.589201 2 S s 122 0.522363 2 S s
121 -0.320715 2 S s 120 -0.119651 2 S s
124 0.027156 2 S s
Vector 9 Occ=1.000000D+00 E=-8.183448D+00
MO Center= 2.1D+00, 4.2D-01, -2.0D-10, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590459 3 S s 159 0.521395 3 S s
158 -0.320588 3 S s 157 -0.119615 3 S s
161 0.027188 3 S s
Vector 10 Occ=1.000000D+00 E=-6.194124D+00
MO Center= -2.1D+00, 4.3D-01, -2.0D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.623574 2 S py 127 0.333849 2 S py
129 0.332961 2 S px 126 0.178271 2 S px
137 0.052619 2 S py 136 0.028261 2 S px
Vector 11 Occ=1.000000D+00 E=-6.187890D+00
MO Center= -2.1D+00, 4.3D-01, 1.4D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707050 2 S pz 128 0.378565 2 S pz
138 0.059202 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.180300D+00
MO Center= -2.1D+00, 4.3D-01, -1.2D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.623719 2 S px 126 0.333844 2 S px
130 -0.333103 2 S py 127 -0.178281 2 S py
136 0.052832 2 S px 137 -0.028042 2 S py
Vector 13 Occ=1.000000D+00 E=-6.143927D+00
MO Center= 2.1D+00, 4.2D-01, 5.0D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707390 3 S pz 165 0.378404 3 S pz
175 0.058835 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.142045D+00
MO Center= 2.1D+00, 4.2D-01, -5.0D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.643754 3 S px 163 0.344201 3 S px
167 0.292985 3 S py 164 0.156666 3 S py
173 0.054746 3 S px
Vector 15 Occ=1.000000D+00 E=-6.139963D+00
MO Center= 2.1D+00, 4.2D-01, 7.8D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.644333 3 S py 164 0.343621 3 S py
166 -0.293221 3 S px 163 -0.156363 3 S px
174 0.054054 3 S py
Vector 16 Occ=1.000000D+00 E=-5.099826D+00
MO Center= 1.1D-02, -3.8D-01, -1.1D-08, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621897 1 Zn s 4 0.315355 1 Zn s
5 -0.146020 1 Zn s 30 0.145592 1 Zn dxx
33 0.146134 1 Zn dyy 35 0.145920 1 Zn dzz
6 0.087292 1 Zn s 48 0.069556 1 Zn dxx
51 0.069119 1 Zn dyy 53 0.069018 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.491459D+00
MO Center= 1.2D-02, -3.7D-01, 1.6D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984587 1 Zn py 19 -0.027006 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.490850D+00
MO Center= 1.2D-02, -3.7D-01, -1.5D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984902 1 Zn pz 20 -0.026505 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.488575D+00
MO Center= 1.2D-02, -3.7D-01, -7.9D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985244 1 Zn px 18 -0.027949 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.679018D-01
MO Center= -1.9D+00, 3.6D-01, -2.9D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.718342 2 S s 123 -0.362657 2 S s
125 0.269848 2 S s 122 -0.221445 2 S s
31 -0.113015 1 Zn dxy 30 0.107875 1 Zn dxx
121 0.102819 2 S s 154 0.060757 2 S dyy
35 -0.059778 1 Zn dzz 151 0.057069 2 S dxx
Vector 21 Occ=1.000000D+00 E=-8.918542D-01
MO Center= 1.8D+00, 3.2D-01, -1.8D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.661656 3 S s 160 -0.341513 3 S s
162 0.282251 3 S s 31 0.239318 1 Zn dxy
159 -0.214593 3 S s 30 0.172696 1 Zn dxx
35 -0.098887 1 Zn dzz 158 0.099018 3 S s
188 0.064158 3 S dxx 124 -0.063599 2 S s
Vector 22 Occ=1.000000D+00 E=-7.708268D-01
MO Center= 5.0D-03, -3.7D-01, -1.8D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.617977 1 Zn dxz 34 -0.244110 1 Zn dyz
50 0.216896 1 Zn dxz 141 -0.040806 2 S pz
44 0.033486 1 Zn dxz 52 -0.030606 1 Zn dyz
178 0.028212 3 S pz
Vector 23 Occ=1.000000D+00 E=-7.706786D-01
MO Center= 1.4D-03, -3.6D-01, 2.2D-06, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.828101 1 Zn dxy 33 -0.748673 1 Zn dyy
35 0.658595 1 Zn dzz 49 0.111530 1 Zn dxy
51 -0.095656 1 Zn dyy 30 0.086256 1 Zn dxx
53 0.080692 1 Zn dzz 161 -0.055941 3 S s
124 0.044442 2 S s 139 -0.037997 2 S px
Vector 24 Occ=1.000000D+00 E=-7.699959D-01
MO Center= 1.4D-02, -3.7D-01, 1.1D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.637798 1 Zn dyz 32 0.242624 1 Zn dxz
52 0.204688 1 Zn dyz 46 0.035104 1 Zn dyz
50 0.032441 1 Zn dxz
Vector 25 Occ=1.000000D+00 E=-7.694154D-01
MO Center= -5.1D-02, -3.5D-01, -4.2D-07, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.258170 1 Zn dxy 33 0.566089 1 Zn dyy
30 -0.424644 1 Zn dxx 49 0.170068 1 Zn dxy
35 -0.134840 1 Zn dzz 124 0.100780 2 S s
51 0.075209 1 Zn dyy 139 -0.060160 2 S px
48 -0.058435 1 Zn dxx 123 -0.049262 2 S s
Vector 26 Occ=1.000000D+00 E=-7.647867D-01
MO Center= 1.4D-01, -2.9D-01, -5.3D-08, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.791513 1 Zn dxx 35 -0.664830 1 Zn dzz
31 0.551903 1 Zn dxy 161 -0.181908 3 S s
33 -0.148444 1 Zn dyy 48 0.104293 1 Zn dxx
160 0.092121 3 S s 53 -0.089449 1 Zn dzz
162 -0.083734 3 S s 49 0.074089 1 Zn dxy
Vector 27 Occ=1.000000D+00 E=-5.863323D-01
MO Center= -9.5D-01, 2.3D-01, 4.8D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.435016 2 S px 4 -0.319466 1 Zn s
136 0.212361 2 S px 176 -0.174679 3 S px
3 -0.164742 1 Zn s 35 0.156841 1 Zn dzz
129 -0.147831 2 S px 125 -0.140521 2 S s
124 -0.138885 2 S s 142 0.130762 2 S px
Vector 28 Occ=1.000000D+00 E=-5.581324D-01
MO Center= -2.0D+00, 3.8D-01, 8.7D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.608430 2 S py 137 0.295241 2 S py
143 0.234578 2 S py 130 -0.201119 2 S py
139 0.131618 2 S px 127 -0.105710 2 S py
31 0.104174 1 Zn dxy 33 -0.084745 1 Zn dyy
30 0.073823 1 Zn dxx 134 -0.064501 2 S py
Vector 29 Occ=1.000000D+00 E=-5.443878D-01
MO Center= -1.9D+00, 3.9D-01, -1.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620640 2 S pz 138 0.301307 2 S pz
144 0.261476 2 S pz 131 -0.204786 2 S pz
32 0.156669 1 Zn dxz 128 -0.107775 2 S pz
135 -0.076821 2 S pz 34 -0.073839 1 Zn dyz
178 0.057529 3 S pz 153 0.049017 2 S dxz
Vector 30 Occ=1.000000D+00 E=-5.222434D-01
MO Center= 8.8D-01, 2.9D-01, 3.5D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.394890 3 S px 139 0.315276 2 S px
31 0.213401 1 Zn dxy 177 0.206659 3 S py
173 0.202515 3 S px 136 0.151897 2 S px
162 0.152276 3 S s 166 -0.139220 3 S px
179 0.139834 3 S px 4 0.128441 1 Zn s
Vector 31 Occ=1.000000D+00 E=-4.879278D-01
MO Center= 1.9D+00, 3.8D-01, 7.9D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.596171 3 S pz 175 0.291869 3 S pz
181 0.290343 3 S pz 168 -0.198903 3 S pz
32 -0.183603 1 Zn dxz 165 -0.105078 3 S pz
141 -0.083496 2 S pz 172 -0.078309 3 S pz
34 -0.056057 1 Zn dyz 17 0.052253 1 Zn pz
Vector 32 Occ=0.000000D+00 E=-3.900045D-01
MO Center= 1.9D+00, 3.3D-01, -1.5D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.491359 3 S py 180 0.288113 3 S py
176 -0.259691 3 S px 174 0.237524 3 S py
167 -0.165466 3 S py 179 -0.154793 3 S px
31 -0.153282 1 Zn dxy 173 -0.126031 3 S px
164 -0.087761 3 S py 166 0.087441 3 S px
Vector 33 Occ=0.000000D+00 E=-2.944222D-01
MO Center= 7.3D-03, -6.3D-01, -1.6D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.447165 1 Zn s 30 -0.222873 1 Zn dxx
139 0.222003 2 S px 177 -0.217289 3 S py
176 -0.212780 3 S px 16 0.178719 1 Zn py
140 -0.174428 2 S py 142 0.171965 2 S px
180 -0.172669 3 S py 179 -0.154864 3 S px
Vector 34 Occ=0.000000D+00 E=-2.125536D-01
MO Center= -2.1D-02, -3.5D-01, 1.4D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.579914 1 Zn pz 17 0.393878 1 Zn pz
20 0.330858 1 Zn pz 178 -0.187756 3 S pz
141 -0.174232 2 S pz 181 -0.170291 3 S pz
144 -0.161737 2 S pz 153 0.144858 2 S dxz
190 -0.115145 3 S dxz 175 -0.089751 3 S pz
Vector 35 Occ=0.000000D+00 E=-1.741063D-01
MO Center= -7.5D-02, 3.1D-01, -5.6D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.986634 1 Zn s 25 0.780561 1 Zn py
169 -0.350968 3 S s 16 0.317420 1 Zn py
132 -0.315526 2 S s 19 0.246804 1 Zn py
124 -0.222672 2 S s 179 0.212923 3 S px
176 0.209366 3 S px 142 -0.207829 2 S px
Vector 36 Occ=0.000000D+00 E=-1.305735D-01
MO Center= -1.5D+00, -2.6D-01, 5.5D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.331321 1 Zn s 132 -1.234473 2 S s
169 -0.745543 3 S s 8 -0.685915 1 Zn s
4 -0.538788 1 Zn s 25 0.384896 1 Zn py
133 -0.329092 2 S px 142 -0.317187 2 S px
170 0.275390 3 S px 27 0.262027 1 Zn px
Vector 37 Occ=0.000000D+00 E=-1.232056D-01
MO Center= 1.1D+00, -3.1D-01, 7.1D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.743902 1 Zn px 132 0.630081 2 S s
7 -0.592229 1 Zn s 8 0.504718 1 Zn s
27 0.419664 1 Zn px 4 0.327658 1 Zn s
133 0.324602 2 S px 169 0.312001 3 S s
125 0.296051 2 S s 162 -0.283509 3 S s
Vector 38 Occ=0.000000D+00 E=-9.074330D-02
MO Center= -6.5D-01, -1.4D-02, -1.6D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.022425 1 Zn s 28 -0.791874 1 Zn py
25 0.536715 1 Zn py 132 -0.487200 2 S s
169 -0.489215 3 S s 134 -0.378374 2 S py
133 -0.317873 2 S px 170 0.302481 3 S px
54 -0.228670 1 Zn dxx 16 0.196922 1 Zn py
Vector 39 Occ=0.000000D+00 E=-9.017603D-02
MO Center= -5.6D-01, 4.5D-02, 1.7D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.819415 1 Zn pz 135 0.453706 2 S pz
26 -0.340316 1 Zn pz 17 -0.189073 1 Zn pz
172 0.163346 3 S pz 20 -0.156410 1 Zn pz
153 -0.140936 2 S dxz 58 -0.127700 1 Zn dyz
141 -0.111254 2 S pz 190 0.087914 3 S dxz
Vector 40 Occ=0.000000D+00 E=-6.908992D-02
MO Center= -1.6D+00, 7.4D-01, 2.2D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.403164 2 S px 7 0.956539 1 Zn s
132 0.825782 2 S s 8 -0.755579 1 Zn s
54 -0.544294 1 Zn dxx 134 -0.481093 2 S py
169 -0.443755 3 S s 57 -0.438194 1 Zn dyy
59 -0.384024 1 Zn dzz 170 -0.382550 3 S px
Vector 41 Occ=0.000000D+00 E=-6.298692D-02
MO Center= 7.8D-01, 5.0D-01, -1.3D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.325493 2 S py 132 -1.183770 2 S s
24 -1.150780 1 Zn px 170 -1.055500 3 S px
169 0.990917 3 S s 171 -0.939364 3 S py
28 -0.376489 1 Zn py 133 -0.356427 2 S px
7 0.266538 1 Zn s 143 -0.230593 2 S py
Vector 42 Occ=0.000000D+00 E=-5.870309D-02
MO Center= 4.2D-02, 3.4D-01, 9.4D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.393091 2 S pz 172 -0.943765 3 S pz
144 -0.442919 2 S pz 29 -0.337154 1 Zn pz
181 0.320690 3 S pz 141 -0.156990 2 S pz
178 0.132135 3 S pz 58 0.125206 1 Zn dyz
138 -0.093307 2 S pz 190 -0.090323 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.780065D-02
MO Center= 4.1D-01, -5.2D-01, -1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.638601 1 Zn px 132 2.259936 2 S s
169 -1.678067 3 S s 27 -0.664453 1 Zn px
55 -0.606479 1 Zn dxy 143 -0.533651 2 S py
133 0.459977 2 S px 142 0.413301 2 S px
125 0.371647 2 S s 179 0.344874 3 S px
Vector 44 Occ=0.000000D+00 E=-4.992466D-02
MO Center= -2.7D-02, -1.9D-01, -5.9D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.135867 1 Zn s 132 -2.618007 2 S s
169 -1.677390 3 S s 133 -1.053105 2 S px
25 0.972725 1 Zn py 171 -0.892692 3 S py
28 0.884698 1 Zn py 57 -0.860105 1 Zn dyy
134 -0.626532 2 S py 180 0.522162 3 S py
Vector 45 Occ=0.000000D+00 E=-4.816297D-02
MO Center= 1.6D-01, -1.7D-01, 1.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.283486 1 Zn dyz 172 1.271068 3 S pz
135 0.818881 2 S pz 29 -0.738409 1 Zn pz
181 -0.615619 3 S pz 144 -0.380453 2 S pz
26 -0.361393 1 Zn pz 155 0.253091 2 S dyz
153 0.146634 2 S dxz 192 0.140163 3 S dyz
Vector 46 Occ=0.000000D+00 E=-4.177414D-02
MO Center= 1.5D-02, -1.2D-01, -2.3D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.949443 2 S s 8 -1.917060 1 Zn s
7 1.623261 1 Zn s 24 1.482750 1 Zn px
169 -1.425740 3 S s 170 1.265649 3 S px
133 0.796021 2 S px 142 0.656687 2 S px
54 -0.596954 1 Zn dxx 27 0.552762 1 Zn px
Vector 47 Occ=0.000000D+00 E=-3.815841D-02
MO Center= 1.8D-01, -1.7D-02, 1.8D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.182710 3 S s 8 -1.965811 1 Zn s
170 -1.757810 3 S px 24 -1.546980 1 Zn px
133 -1.216273 2 S px 7 0.814281 1 Zn s
59 -0.782108 1 Zn dzz 54 -0.756274 1 Zn dxx
162 -0.567649 3 S s 132 -0.506702 2 S s
Vector 48 Occ=0.000000D+00 E=-1.631600D-02
MO Center= 6.0D-03, -5.2D-01, 1.5D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -1.411503 3 S pz 29 1.302177 1 Zn pz
58 1.117086 1 Zn dyz 135 -1.060269 2 S pz
56 -0.412654 1 Zn dxz 181 0.383334 3 S pz
26 0.345372 1 Zn pz 153 0.297552 2 S dxz
190 -0.122046 3 S dxz 192 0.103147 3 S dyz
Vector 49 Occ=0.000000D+00 E=-1.594307D-02
MO Center= 9.2D-01, -6.9D-01, -1.7D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.223415 3 S s 132 -3.288914 2 S s
27 -2.219918 1 Zn px 24 -2.084651 1 Zn px
7 1.052272 1 Zn s 134 0.943441 2 S py
8 -0.856272 1 Zn s 171 -0.812650 3 S py
179 -0.761770 3 S px 162 -0.666772 3 S s
Vector 50 Occ=0.000000D+00 E=-1.166827D-02
MO Center= 1.2D-01, 1.0D+00, 1.1D-05, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.288345 1 Zn s 8 -2.262021 1 Zn s
171 1.726763 3 S py 28 -1.239642 1 Zn py
57 -1.144849 1 Zn dyy 134 1.116464 2 S py
169 -1.070469 3 S s 133 -1.033613 2 S px
170 0.743835 3 S px 54 -0.506875 1 Zn dxx
Vector 51 Occ=0.000000D+00 E=-9.297468D-03
MO Center= 1.3D-01, -1.5D-01, 1.4D-05, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.148927 1 Zn dxz 144 0.719406 2 S pz
181 -0.668768 3 S pz 135 -0.421442 2 S pz
155 0.349479 2 S dyz 190 -0.275852 3 S dxz
153 -0.254783 2 S dxz 29 0.249619 1 Zn pz
192 -0.207671 3 S dyz 58 0.204122 1 Zn dyz
Vector 52 Occ=0.000000D+00 E= 7.095784D-03
MO Center= -1.4D-02, -1.8D+00, -2.4D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.549809 1 Zn s 132 -5.989826 2 S s
169 -5.427038 3 S s 170 2.498736 3 S px
133 -2.434715 2 S px 8 -1.632352 1 Zn s
59 -1.321375 1 Zn dzz 54 -1.269932 1 Zn dxx
162 1.212507 3 S s 134 0.927364 2 S py
Vector 53 Occ=0.000000D+00 E= 4.713740D-02
MO Center= -3.8D-03, -1.4D-01, 4.5D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.617677 1 Zn pz 17 -0.902023 1 Zn pz
20 -0.734676 1 Zn pz 29 -0.699668 1 Zn pz
172 -0.565452 3 S pz 135 -0.534995 2 S pz
58 0.415178 1 Zn dyz 14 -0.299735 1 Zn pz
89 0.273380 1 Zn fzzz 87 0.269116 1 Zn fyyz
Vector 54 Occ=0.000000D+00 E= 5.865151D-02
MO Center= -1.3D+00, 2.3D-01, -3.7D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.898516 1 Zn s 132 -7.552605 2 S s
133 -4.183992 2 S px 25 3.278947 1 Zn py
24 -2.587942 1 Zn px 169 -2.286779 3 S s
125 1.120868 2 S s 134 1.004483 2 S py
57 0.947933 1 Zn dyy 179 0.943089 3 S px
Vector 55 Occ=0.000000D+00 E= 7.010221D-02
MO Center= 1.0D+00, 3.2D-01, 1.4D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -7.855243 3 S s 7 7.517394 1 Zn s
170 4.230889 3 S px 24 3.579754 1 Zn px
25 3.032203 1 Zn py 171 1.156554 3 S py
162 1.007865 3 S s 142 -0.893591 2 S px
179 -0.884786 3 S px 15 -0.842473 1 Zn px
Vector 56 Occ=0.000000D+00 E= 8.360629D-02
MO Center= -5.3D-01, -5.6D-02, -1.5D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.257938 3 S s 24 -10.771574 1 Zn px
7 -7.097760 1 Zn s 132 -6.277410 2 S s
162 3.094937 3 S s 55 -2.848867 1 Zn dxy
170 -2.703481 3 S px 134 2.447787 2 S py
179 -2.303577 3 S px 171 -1.734807 3 S py
Vector 57 Occ=0.000000D+00 E= 9.875046D-02
MO Center= 1.8D-01, 4.0D-01, 1.9D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.320161 1 Zn s 132 -9.596701 2 S s
24 -6.422781 1 Zn px 125 -3.293551 2 S s
25 2.906389 1 Zn py 142 -2.765548 2 S px
59 -2.157663 1 Zn dzz 171 -1.876127 3 S py
55 -1.802940 1 Zn dxy 133 -1.643431 2 S px
Vector 58 Occ=0.000000D+00 E= 1.371667D-01
MO Center= -1.3D+00, 4.0D-01, -1.4D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.223910 2 S dyz 153 0.669826 2 S dxz
58 -0.518849 1 Zn dyz 190 0.464998 3 S dxz
144 0.284132 2 S pz 149 0.280979 2 S dyz
26 -0.238805 1 Zn pz 192 -0.230906 3 S dyz
147 0.153286 2 S dxz 50 -0.130528 1 Zn dxz
Vector 59 Occ=0.000000D+00 E= 1.403638D-01
MO Center= 3.6D-01, 2.3D-01, 1.5D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.707780 2 S s 54 -4.075149 1 Zn dxx
24 3.156095 1 Zn px 7 1.999036 1 Zn s
59 -1.929630 1 Zn dzz 57 -1.821986 1 Zn dyy
8 -1.366368 1 Zn s 125 1.241706 2 S s
133 1.198430 2 S px 143 -1.176044 2 S py
Vector 60 Occ=0.000000D+00 E= 1.469783D-01
MO Center= -1.3D+00, 3.0D-01, 5.1D-07, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.995721 3 S s 7 2.903291 1 Zn s
133 -1.507138 2 S px 24 1.411998 1 Zn px
54 1.217927 1 Zn dxx 132 -1.074069 2 S s
142 1.020044 2 S px 25 0.954420 1 Zn py
134 -0.854744 2 S py 180 0.791360 3 S py
Vector 61 Occ=0.000000D+00 E= 1.635603D-01
MO Center= -7.1D-01, 2.4D-01, 6.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.572701 3 S s 24 -2.979487 1 Zn px
143 2.218413 2 S py 7 -1.709484 1 Zn s
162 1.556703 3 S s 134 -1.490957 2 S py
179 -1.473615 3 S px 180 -1.403104 3 S py
54 -1.279446 1 Zn dxx 125 -0.947977 2 S s
Vector 62 Occ=0.000000D+00 E= 1.642471D-01
MO Center= -1.6D+00, 4.2D-01, -7.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.706625 2 S pz 135 -2.346045 2 S pz
181 -0.906870 3 S pz 141 -0.826384 2 S pz
172 0.576589 3 S pz 29 0.405382 1 Zn pz
153 -0.384685 2 S dxz 178 0.331499 3 S pz
50 0.148786 1 Zn dxz 138 -0.129913 2 S pz
Vector 63 Occ=0.000000D+00 E= 1.847878D-01
MO Center= -3.5D-01, -5.2D-01, 5.3D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.059062 1 Zn s 54 -4.171730 1 Zn dxx
57 -3.141737 1 Zn dyy 59 -2.898703 1 Zn dzz
142 2.901672 2 S px 8 -2.093271 1 Zn s
169 1.740418 3 S s 179 -1.614620 3 S px
133 -1.525029 2 S px 125 1.236771 2 S s
Vector 64 Occ=0.000000D+00 E= 1.889094D-01
MO Center= 1.3D+00, 4.6D-01, -4.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.545594 3 S pz 172 -2.206028 3 S pz
135 -0.856148 2 S pz 178 -0.745264 3 S pz
29 0.700811 1 Zn pz 144 0.635090 2 S pz
192 0.602083 3 S dyz 153 -0.497413 2 S dxz
155 0.357232 2 S dyz 190 0.296467 3 S dxz
Vector 65 Occ=0.000000D+00 E= 2.041075D-01
MO Center= 3.3D-01, 7.0D-01, -9.1D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.722965 1 Zn s 170 2.761816 3 S px
179 -2.666266 3 S px 162 2.428980 3 S s
169 -2.330365 3 S s 54 -2.131258 1 Zn dxx
59 -1.950233 1 Zn dzz 57 -1.932140 1 Zn dyy
125 -1.753870 2 S s 143 -1.725358 2 S py
Vector 66 Occ=0.000000D+00 E= 2.088241D-01
MO Center= 1.0D+00, 2.5D-01, -2.0D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.202742 3 S pz 181 -1.194174 3 S pz
144 -1.078221 2 S pz 192 1.057305 3 S dyz
135 0.848955 2 S pz 56 -0.514879 1 Zn dxz
155 0.508692 2 S dyz 190 -0.428196 3 S dxz
178 0.410443 3 S pz 29 -0.397580 1 Zn pz
Vector 67 Occ=0.000000D+00 E= 2.128412D-01
MO Center= 1.2D+00, 6.8D-01, 1.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.400081 1 Zn s 132 -3.296921 2 S s
180 -2.552878 3 S py 133 -2.142421 2 S px
171 1.999952 3 S py 24 -1.697394 1 Zn px
57 -1.618671 1 Zn dyy 54 -1.567651 1 Zn dxx
59 -1.403655 1 Zn dzz 8 -1.282432 1 Zn s
Vector 68 Occ=0.000000D+00 E= 2.439943D-01
MO Center= 6.6D-01, -3.6D-02, 2.9D-06, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.030033 1 Zn s 132 -5.620005 2 S s
169 -5.596885 3 S s 125 2.291116 2 S s
25 2.222778 1 Zn py 170 2.042164 3 S px
133 -1.938980 2 S px 59 -1.913361 1 Zn dzz
57 -0.972420 1 Zn dyy 171 0.927851 3 S py
Vector 69 Occ=0.000000D+00 E= 2.680468D-01
MO Center= -6.1D-01, -4.0D-02, -7.8D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.364593 2 S s 132 -4.183432 2 S s
169 2.984724 3 S s 7 2.565734 1 Zn s
179 -1.699674 3 S px 162 -1.648258 3 S s
54 -1.574880 1 Zn dxx 124 -1.535099 2 S s
24 -1.441663 1 Zn px 151 -1.355302 2 S dxx
Vector 70 Occ=0.000000D+00 E= 2.783210D-01
MO Center= 1.2D-01, 3.1D-01, -1.0D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.290820 2 S pz 153 0.981804 2 S dxz
58 -0.968385 1 Zn dyz 190 -0.947852 3 S dxz
181 0.905942 3 S pz 135 -0.661468 2 S pz
172 -0.553992 3 S pz 56 0.502697 1 Zn dxz
192 0.442548 3 S dyz 17 -0.347641 1 Zn pz
Vector 71 Occ=0.000000D+00 E= 2.923906D-01
MO Center= 8.7D-01, 1.0D-01, 1.8D-06, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.341408 1 Zn s 162 5.674206 3 S s
169 -5.516813 3 S s 57 -2.287751 1 Zn dyy
125 2.225596 2 S s 54 -1.944116 1 Zn dxx
59 -1.940765 1 Zn dzz 132 -1.829328 2 S s
161 -1.591087 3 S s 188 -1.293366 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.143234D-01
MO Center= 6.6D-01, 2.5D-03, -1.9D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.753085 1 Zn dxz 181 -1.448967 3 S pz
144 0.970239 2 S pz 190 0.913153 3 S dxz
50 -0.901564 1 Zn dxz 192 0.789692 3 S dyz
155 -0.550486 2 S dyz 153 0.492975 2 S dxz
172 0.470609 3 S pz 32 0.421988 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.408778D-01
MO Center= -1.1D-01, -2.9D-02, -6.1D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 7.096790 1 Zn px 169 -5.165615 3 S s
132 4.774808 2 S s 162 -4.429249 3 S s
55 4.188936 1 Zn dxy 170 1.604150 3 S px
125 1.547918 2 S s 133 1.422669 2 S px
134 -1.410818 2 S py 54 1.328701 1 Zn dxx
Vector 74 Occ=0.000000D+00 E= 3.999379D-01
MO Center= 6.3D-01, -6.1D-02, 8.9D-07, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.007376 1 Zn dxx 125 -3.688023 2 S s
162 -3.058130 3 S s 132 -2.330373 2 S s
180 1.820496 3 S py 24 -1.478865 1 Zn px
143 1.381650 2 S py 7 1.270477 1 Zn s
55 -0.965561 1 Zn dxy 188 0.857566 3 S dxx
Vector 75 Occ=0.000000D+00 E= 4.603195D-01
MO Center= -1.0D+00, 4.2D-01, 2.2D-07, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.028286 2 S s 162 4.651118 3 S s
4 4.253494 1 Zn s 142 3.503481 2 S px
5 3.425808 1 Zn s 124 -2.258304 2 S s
59 1.932589 1 Zn dzz 156 -1.618217 2 S dzz
54 -1.610025 1 Zn dxx 179 -1.543299 3 S px
Vector 76 Occ=0.000000D+00 E= 4.966535D-01
MO Center= 1.1D+00, -5.6D-02, -3.9D-07, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.240497 3 S s 24 -3.684966 1 Zn px
125 -3.440602 2 S s 55 -3.363748 1 Zn dxy
179 -3.299365 3 S px 4 2.210788 1 Zn s
169 2.100947 3 S s 15 -2.038600 1 Zn px
161 -2.023858 3 S s 5 1.955469 1 Zn s
Vector 77 Occ=0.000000D+00 E= 5.205593D-01
MO Center= 2.6D-03, -3.1D-01, -5.9D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.732056 1 Zn dyz 58 -1.597209 1 Zn dyz
34 -1.349216 1 Zn dyz 40 0.654367 1 Zn dyz
135 0.346169 2 S pz 172 0.331650 3 S pz
116 0.272836 1 Zn gyyyz 118 0.272373 1 Zn gyzzz
109 0.270374 1 Zn gxxyz 153 -0.234145 2 S dxz
Vector 78 Occ=0.000000D+00 E= 5.373650D-01
MO Center= 4.4D-02, -2.4D-01, 2.4D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.270215 1 Zn s 132 -2.238338 2 S s
169 -2.119355 3 S s 51 -1.366562 1 Zn dyy
59 -1.360430 1 Zn dzz 53 1.292043 1 Zn dzz
25 1.145409 1 Zn py 162 -1.094481 3 S s
33 0.829316 1 Zn dyy 54 0.770511 1 Zn dxx
Vector 79 Occ=0.000000D+00 E= 5.874215D-01
MO Center= 6.4D-02, -3.1D-01, 7.4D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.835460 1 Zn dxz 56 -1.503254 1 Zn dxz
32 -1.331391 1 Zn dxz 38 0.647090 1 Zn dxz
190 0.608668 3 S dxz 153 0.499884 2 S dxz
114 0.270228 1 Zn gxzzz 112 0.268080 1 Zn gxyyz
107 0.263490 1 Zn gxxxz 192 0.251545 3 S dyz
Vector 80 Occ=0.000000D+00 E= 6.076391D-01
MO Center= -2.3D-02, -3.3D-01, 7.3D-08, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.733813 1 Zn s 5 -9.367652 1 Zn s
54 -8.656183 1 Zn dxx 4 -8.217088 1 Zn s
57 -7.842263 1 Zn dyy 59 -7.637624 1 Zn dzz
162 3.717089 3 S s 3 -3.111442 1 Zn s
125 2.874932 2 S s 6 -2.055650 1 Zn s
Vector 81 Occ=0.000000D+00 E= 7.477748D-01
MO Center= 4.2D-02, 1.0D-01, -2.9D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.679728 1 Zn px 169 -3.658032 3 S s
49 -3.333293 1 Zn dxy 132 3.012025 2 S s
55 1.983953 1 Zn dxy 162 1.787793 3 S s
7 1.511563 1 Zn s 170 1.468697 3 S px
15 -1.458440 1 Zn px 125 -1.366148 2 S s
Vector 82 Occ=0.000000D+00 E= 7.544356D-01
MO Center= 1.1D-02, -3.8D-01, 2.5D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.547978 1 Zn pz 82 -1.550529 1 Zn fxxz
87 -1.409574 1 Zn fyyz 89 -1.376616 1 Zn fzzz
26 -1.351472 1 Zn pz 20 0.967741 1 Zn pz
14 0.874779 1 Zn pz 23 -0.352309 1 Zn pz
172 0.324150 3 S pz 135 0.310847 2 S pz
Vector 83 Occ=0.000000D+00 E= 7.642849D-01
MO Center= 4.4D-04, -3.3D-01, -3.0D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.216839 1 Zn s 132 -3.123192 2 S s
169 -2.971420 3 S s 25 2.304797 1 Zn py
48 -1.942677 1 Zn dxx 59 -1.804338 1 Zn dzz
16 -1.768597 1 Zn py 162 1.713168 3 S s
125 1.587485 2 S s 170 1.575421 3 S px
Vector 84 Occ=0.000000D+00 E= 7.846782D-01
MO Center= 8.0D-02, -4.1D-01, 1.5D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.124137 1 Zn px 169 -2.681747 3 S s
15 -2.603679 1 Zn px 132 1.922842 2 S s
80 1.856616 1 Zn fxxx 18 -1.842474 1 Zn px
83 1.812104 1 Zn fxyy 85 1.672605 1 Zn fxzz
12 -1.393344 1 Zn px 54 1.319629 1 Zn dxx
Vector 85 Occ=0.000000D+00 E= 8.188312D-01
MO Center= 8.7D-02, -5.7D-01, 2.2D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.574343 1 Zn dxx 4 3.476902 1 Zn s
5 3.355531 1 Zn s 132 -2.475430 2 S s
48 -1.957753 1 Zn dxx 169 -1.955505 3 S s
7 1.891659 1 Zn s 57 1.770383 1 Zn dyy
59 1.512885 1 Zn dzz 35 -1.141151 1 Zn dzz
Vector 86 Occ=0.000000D+00 E= 1.252881D+00
MO Center= -1.8D+00, 3.6D-01, 2.7D-07, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.718660 2 S s 151 -3.775522 2 S dxx
154 -3.722933 2 S dyy 156 -3.699640 2 S dzz
7 2.326612 1 Zn s 132 -2.166720 2 S s
4 1.634372 1 Zn s 123 -1.498993 2 S s
142 1.266372 2 S px 54 -1.204072 1 Zn dxx
Vector 87 Occ=0.000000D+00 E= 1.290193D+00
MO Center= 1.7D+00, 3.5D-01, 1.4D-07, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.486762 3 S s 188 -3.736831 3 S dxx
191 -3.643427 3 S dyy 193 -3.623368 3 S dzz
4 2.437649 1 Zn s 7 2.177118 1 Zn s
169 -2.123496 3 S s 125 1.483544 2 S s
160 -1.481113 3 S s 5 1.309054 1 Zn s
Vector 88 Occ=0.000000D+00 E= 1.338088D+00
MO Center= -1.1D+00, 5.6D-02, -2.0D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.663547 1 Zn fxyz 141 -1.380459 2 S pz
144 1.336584 2 S pz 138 1.256394 2 S pz
82 -1.147137 1 Zn fxxz 135 -0.805741 2 S pz
89 0.441099 1 Zn fzzz 147 0.300567 2 S dxz
131 -0.293611 2 S pz 87 0.285075 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.345559D+00
MO Center= -5.9D-01, 1.0D-01, 5.3D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.076765 3 S s 83 -1.573726 1 Zn fxyy
140 1.168890 2 S py 143 -1.158196 2 S py
137 -1.058856 2 S py 7 0.941606 1 Zn s
134 0.771201 2 S py 132 -0.724242 2 S s
55 -0.679771 1 Zn dxy 85 0.674459 1 Zn fxzz
Vector 90 Occ=0.000000D+00 E= 1.365673D+00
MO Center= 8.7D-01, -3.2D-02, 1.2D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.423475 1 Zn fxyz 178 1.182510 3 S pz
181 -1.181689 3 S pz 175 -1.103201 3 S pz
82 0.978325 1 Zn fxxz 172 0.687869 3 S pz
87 -0.488180 1 Zn fyyz 56 0.358098 1 Zn dxz
184 0.304555 3 S dxz 89 -0.293797 1 Zn fzzz
Vector 91 Occ=0.000000D+00 E= 1.379818D+00
MO Center= 2.9D-02, -3.6D-01, 8.5D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.463556 1 Zn fyyz 89 -0.771057 1 Zn fzzz
84 0.248741 1 Zn fxyz 82 -0.247370 1 Zn fxxz
77 -0.172285 1 Zn fyyz 178 0.164365 3 S pz
181 -0.162709 3 S pz 175 -0.151994 3 S pz
149 -0.096586 2 S dyz 172 0.097015 3 S pz
Vector 92 Occ=0.000000D+00 E= 1.380380D+00
MO Center= 5.4D-02, -3.5D-01, 1.6D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.372140 1 Zn fyzz 86 -0.838579 1 Zn fyyy
180 0.280167 3 S py 177 -0.246439 3 S py
83 -0.243754 1 Zn fxyy 174 0.231511 3 S py
4 -0.219743 1 Zn s 171 -0.175164 3 S py
81 0.164328 1 Zn fxxy 78 -0.157949 1 Zn fyzz
Vector 93 Occ=0.000000D+00 E= 1.421989D+00
MO Center= -2.3D-04, 1.6D-01, -3.1D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.094415 1 Zn s 7 -3.791306 1 Zn s
5 3.006366 1 Zn s 162 -2.612154 3 S s
125 -2.466007 2 S s 54 2.218719 1 Zn dxx
59 2.017629 1 Zn dzz 57 1.871033 1 Zn dyy
3 1.844184 1 Zn s 48 1.447751 1 Zn dxx
Vector 94 Occ=0.000000D+00 E= 1.458440D+00
MO Center= -9.0D-01, 1.2D-01, 4.4D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.832756 1 Zn fxzz 140 -1.231269 2 S py
4 -1.124593 1 Zn s 137 1.097165 2 S py
143 0.991248 2 S py 132 -0.930984 2 S s
24 -0.898425 1 Zn px 169 0.811250 3 S s
5 -0.722540 1 Zn s 142 -0.687761 2 S px
Vector 95 Occ=0.000000D+00 E= 1.500305D+00
MO Center= -5.7D-01, 1.5D-01, -1.5D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.455166 1 Zn fxyz 141 1.336598 2 S pz
138 -1.137956 2 S pz 144 -0.970703 2 S pz
178 -0.849490 3 S pz 175 0.743087 3 S pz
181 0.593602 3 S pz 135 0.563413 2 S pz
82 -0.554535 1 Zn fxxz 147 0.363093 2 S dxz
Vector 96 Occ=0.000000D+00 E= 1.502970D+00
MO Center= 8.8D-01, 1.9D-01, -4.9D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 6.073184 1 Zn s 5 4.242395 1 Zn s
57 2.625347 1 Zn dyy 59 2.618081 1 Zn dzz
3 2.596739 1 Zn s 7 -2.529163 1 Zn s
54 2.496576 1 Zn dxx 48 2.478949 1 Zn dxx
51 1.793634 1 Zn dyy 53 1.764748 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.565541D+00
MO Center= 7.4D-01, 1.3D-01, -1.9D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.621682 1 Zn fxxz 178 -1.415337 3 S pz
175 1.186146 3 S pz 181 1.087105 3 S pz
141 -0.721802 2 S pz 172 -0.676730 3 S pz
84 0.611281 1 Zn fxyz 144 0.599072 2 S pz
138 0.590832 2 S pz 89 -0.566634 1 Zn fzzz
Vector 98 Occ=0.000000D+00 E= 1.588497D+00
MO Center= 4.5D-01, 1.9D-01, 9.6D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.595801 1 Zn s 5 1.942987 1 Zn s
7 -1.793491 1 Zn s 83 1.546516 1 Zn fxyy
54 1.388744 1 Zn dxx 57 1.289193 1 Zn dyy
59 1.293328 1 Zn dzz 177 -1.125871 3 S py
3 1.120168 1 Zn s 174 0.924752 3 S py
Vector 99 Occ=0.000000D+00 E= 1.607052D+00
MO Center= 1.8D-01, -2.3D-01, -3.7D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.106189 1 Zn s 5 10.296528 1 Zn s
7 -7.912542 1 Zn s 54 7.210404 1 Zn dxx
57 6.787628 1 Zn dyy 59 6.712631 1 Zn dzz
3 6.123895 1 Zn s 48 4.704811 1 Zn dxx
51 4.640401 1 Zn dyy 53 4.631203 1 Zn dzz
Vector 100 Occ=0.000000D+00 E= 1.831635D+00
MO Center= -1.3D+00, 1.8D-01, 1.5D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.571084 1 Zn fxzz 4 1.432893 1 Zn s
139 -1.313761 2 S px 146 0.897128 2 S dxy
154 -0.870274 2 S dyy 5 0.828658 1 Zn s
48 0.749488 1 Zn dxx 15 -0.731467 1 Zn px
136 0.721639 2 S px 125 0.697198 2 S s
Vector 101 Occ=0.000000D+00 E= 1.839346D+00
MO Center= -2.0D+00, 4.2D-01, -2.5D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.741318 2 S dyz 155 -1.121834 2 S dyz
147 0.728118 2 S dxz 84 -0.494900 1 Zn fxyz
153 -0.472450 2 S dxz 186 -0.186242 3 S dyz
181 -0.176318 3 S pz 87 0.169596 1 Zn fyyz
82 -0.168540 1 Zn fxxz 58 0.145421 1 Zn dyz
Vector 102 Occ=0.000000D+00 E= 1.850500D+00
MO Center= -1.6D+00, 3.2D-01, 4.9D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.103552 3 S s 156 -0.942803 2 S dzz
85 0.931819 1 Zn fxzz 139 -0.895891 2 S px
150 0.827985 2 S dzz 83 0.722360 1 Zn fxyy
148 -0.678205 2 S dyy 15 -0.662152 1 Zn px
55 -0.611565 1 Zn dxy 125 0.513784 2 S s
Vector 103 Occ=0.000000D+00 E= 1.887051D+00
MO Center= 1.0D+00, 1.2D-01, 2.7D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.195776 1 Zn s 176 1.721561 3 S px
81 1.602951 1 Zn fxxy 48 1.552889 1 Zn dxx
7 1.201163 1 Zn s 162 1.182424 3 S s
5 1.076167 1 Zn s 85 -1.008400 1 Zn fxzz
188 -1.008824 3 S dxx 3 0.990597 1 Zn s
Vector 104 Occ=0.000000D+00 E= 1.907043D+00
MO Center= 2.0D+00, 4.0D-01, -4.5D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.756128 3 S dyz 192 -1.128207 3 S dyz
184 -0.698638 3 S dxz 190 0.443472 3 S dxz
84 0.370172 1 Zn fxyz 149 0.239354 2 S dyz
82 -0.228039 1 Zn fxxz 87 0.208855 1 Zn fyyz
155 -0.172004 2 S dyz 58 0.165326 1 Zn dyz
Vector 105 Occ=0.000000D+00 E= 1.913257D+00
MO Center= 1.9D+00, 4.0D-01, 1.8D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.254211 2 S s 187 0.942258 3 S dzz
185 -0.794285 3 S dyy 193 -0.756470 3 S dzz
183 0.591680 3 S dxy 162 0.423219 3 S s
189 -0.422291 3 S dxy 54 -0.409033 1 Zn dxx
7 0.390042 1 Zn s 81 0.377272 1 Zn fxxy
Vector 106 Occ=0.000000D+00 E= 2.004009D+00
MO Center= -1.8D+00, 3.5D-01, 6.3D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.704242 2 S dxz 153 -1.424731 2 S dxz
82 0.707296 1 Zn fxxz 149 -0.691268 2 S dyz
84 -0.656624 1 Zn fxyz 155 0.572052 2 S dyz
56 -0.367399 1 Zn dxz 89 -0.358712 1 Zn fzzz
184 -0.287321 3 S dxz 144 -0.281637 2 S pz
Vector 107 Occ=0.000000D+00 E= 2.014093D+00
MO Center= -1.8D+00, 3.5D-01, -5.1D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.369406 2 S dxy 152 -1.222185 2 S dxy
162 1.123054 3 S s 24 -0.834835 1 Zn px
83 -0.740202 1 Zn fxyy 55 -0.652358 1 Zn dxy
148 -0.646925 2 S dyy 145 0.601067 2 S dxx
132 -0.579070 2 S s 154 0.578975 2 S dyy
Vector 108 Occ=0.000000D+00 E= 2.047811D+00
MO Center= 1.8D+00, 3.6D-01, -2.0D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.719175 3 S dxz 190 -1.467653 3 S dxz
84 -0.902986 1 Zn fxyz 186 0.711973 3 S dyz
192 -0.607096 3 S dyz 82 -0.511114 1 Zn fxxz
50 -0.489130 1 Zn dxz 56 -0.427338 1 Zn dxz
32 0.316919 1 Zn dxz 38 -0.305346 1 Zn dxz
Vector 109 Occ=0.000000D+00 E= 2.068652D+00
MO Center= 1.9D+00, 3.4D-01, 1.2D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.399859 3 S dxy 189 -1.281245 3 S dxy
125 -1.064615 2 S s 185 0.650899 3 S dyy
83 -0.629392 1 Zn fxyy 24 -0.606154 1 Zn px
182 -0.601748 3 S dxx 191 -0.548481 3 S dyy
48 0.536574 1 Zn dxx 49 -0.519572 1 Zn dxy
Vector 110 Occ=0.000000D+00 E= 2.097974D+00
MO Center= 1.1D-02, -3.5D-01, -1.0D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.705422 1 Zn dyz 34 -3.957955 1 Zn dyz
52 2.446215 1 Zn dyz 118 1.517739 1 Zn gyzzz
109 1.508410 1 Zn gxxyz 116 1.515439 1 Zn gyyyz
46 -1.378702 1 Zn dyz 58 -0.852298 1 Zn dyz
94 0.216172 1 Zn gxxyz 101 0.214500 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.105547D+00
MO Center= 2.4D-02, -3.3D-01, -2.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.529498 1 Zn dyy 33 -2.137270 1 Zn dyy
41 -2.134732 1 Zn dzz 35 1.788822 1 Zn dzz
7 -1.439653 1 Zn s 51 1.348658 1 Zn dyy
53 -1.103212 1 Zn dzz 115 0.817300 1 Zn gyyyy
110 -0.806722 1 Zn gxxzz 169 0.747065 3 S s
Vector 112 Occ=0.000000D+00 E= 2.150400D+00
MO Center= 1.5D-02, -4.0D-01, 5.0D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.846315 1 Zn dxz 32 -4.113660 1 Zn dxz
50 2.751146 1 Zn dxz 114 1.559379 1 Zn gxzzz
107 1.544379 1 Zn gxxxz 112 1.549203 1 Zn gxyyz
44 -1.422455 1 Zn dxz 56 -1.119313 1 Zn dxz
84 0.268825 1 Zn fxyz 153 0.223945 2 S dxz
Vector 113 Occ=0.000000D+00 E= 2.222390D+00
MO Center= -5.3D-02, -1.1D-01, -3.0D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.050148 1 Zn s 48 -3.044362 1 Zn dxx
5 2.530556 1 Zn s 81 -1.830227 1 Zn fxxy
176 -1.833437 3 S px 54 1.688163 1 Zn dxx
169 -1.629493 3 S s 36 -1.573249 1 Zn dxx
35 -1.466616 1 Zn dzz 37 -1.314364 1 Zn dxy
Vector 114 Occ=0.000000D+00 E= 2.231926D+00
MO Center= -1.3D-01, -2.6D-01, -3.4D-07, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.504534 1 Zn dxy 49 3.992204 1 Zn dxy
31 -3.968101 1 Zn dxy 24 -2.754277 1 Zn px
132 -2.259916 2 S s 169 2.110520 3 S s
85 -1.874096 1 Zn fxzz 15 1.798354 1 Zn px
139 1.553837 2 S px 113 1.467974 1 Zn gxyzz
Vector 115 Occ=0.000000D+00 E= 2.345125D+00
MO Center= -4.7D-01, 1.2D-01, 5.2D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.451221 2 S s 37 -1.867949 1 Zn dxy
132 1.618106 2 S s 15 1.602277 1 Zn px
162 -1.601816 3 S s 31 1.527827 1 Zn dxy
55 1.413503 1 Zn dxy 85 -1.297758 1 Zn fxzz
18 1.245038 1 Zn px 24 1.217153 1 Zn px
Vector 116 Occ=0.000000D+00 E= 2.389227D+00
MO Center= 7.3D-01, -1.0D-01, 4.0D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.306121 1 Zn s 162 -2.470907 3 S s
36 -2.199715 1 Zn dxx 30 2.062319 1 Zn dxx
169 -1.964123 3 S s 132 -1.346906 2 S s
41 1.335704 1 Zn dzz 54 1.273812 1 Zn dxx
48 -1.239230 1 Zn dxx 161 1.088412 3 S s
Vector 117 Occ=0.000000D+00 E= 3.557339D+00
MO Center= -1.5D+00, 4.0D-01, -2.0D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.212580 2 S s 125 7.088389 2 S s
151 -3.370067 2 S dxx 154 -3.281548 2 S dyy
156 -3.278260 2 S dzz 123 -2.904002 2 S s
161 -2.856907 3 S s 148 -2.632285 2 S dyy
150 -2.631776 2 S dzz 145 -2.615559 2 S dxx
Vector 118 Occ=0.000000D+00 E= 3.620846D+00
MO Center= 1.5D+00, 4.0D-01, 9.3D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.566063 3 S s 161 7.074306 3 S s
125 3.464183 2 S s 188 -3.369689 3 S dxx
191 -3.342563 3 S dyy 193 -3.358176 3 S dzz
7 3.129532 1 Zn s 160 -2.906097 3 S s
124 2.696571 2 S s 182 -2.626713 3 S dxx
Vector 119 Occ=0.000000D+00 E= 3.737242D+00
MO Center= 1.2D-02, -3.8D-01, -4.0D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.459296 1 Zn fxxz 77 1.423958 1 Zn fyyz
79 1.410309 1 Zn fzzz 14 -1.221108 1 Zn pz
87 -0.934210 1 Zn fyyz 89 -0.933533 1 Zn fzzz
82 -0.921273 1 Zn fxxz 17 0.538813 1 Zn pz
26 -0.492890 1 Zn pz 23 -0.398338 1 Zn pz
Vector 120 Occ=0.000000D+00 E= 3.780647D+00
MO Center= 9.6D-03, -3.7D-01, -5.7D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.080304 1 Zn s 76 -1.437002 1 Zn fyyy
78 -1.428280 1 Zn fyzz 71 -1.339373 1 Zn fxxy
13 1.187014 1 Zn py 81 1.132924 1 Zn fxxy
125 1.066901 2 S s 162 1.068840 3 S s
86 0.960232 1 Zn fyyy 88 0.949713 1 Zn fyzz
Vector 121 Occ=0.000000D+00 E= 3.905911D+00
MO Center= 4.0D-02, -3.3D-01, -1.5D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.559475 1 Zn fxzz 73 1.438400 1 Zn fxyy
70 1.336473 1 Zn fxxx 12 -1.234343 1 Zn px
80 -1.063689 1 Zn fxxx 161 0.978556 3 S s
83 -0.951527 1 Zn fxyy 85 -0.847914 1 Zn fxzz
124 -0.598131 2 S s 49 -0.512974 1 Zn dxy
Vector 122 Occ=0.000000D+00 E= 4.189708D+00
MO Center= 1.0D-02, -4.1D-01, 5.8D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.499730 1 Zn s 3 14.576333 1 Zn s
48 11.139299 1 Zn dxx 51 11.008509 1 Zn dyy
53 10.981338 1 Zn dzz 6 -10.535994 1 Zn s
5 9.359909 1 Zn s 7 -6.330474 1 Zn s
54 6.142642 1 Zn dxx 57 6.154504 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665469D+00
MO Center= 1.2D-02, -3.8D-01, -1.4D-08, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.906794 1 Zn fyyz 87 -1.605466 1 Zn fyyz
79 -0.839477 1 Zn fzzz 89 0.469926 1 Zn fzzz
72 -0.398136 1 Zn fxxz 82 0.224722 1 Zn fxxz
67 0.162450 1 Zn fyyz 74 -0.062072 1 Zn fxyz
69 -0.047101 1 Zn fzzz 20 -0.036258 1 Zn pz
Vector 124 Occ=0.000000D+00 E= 4.666756D+00
MO Center= 1.2D-02, -3.7D-01, -1.4D-08, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.796192 1 Zn fyzz 88 -1.551744 1 Zn fyzz
76 -0.979528 1 Zn fyyy 86 0.542868 1 Zn fyyy
71 0.169644 1 Zn fxxy 68 0.156558 1 Zn fyzz
81 -0.098804 1 Zn fxxy 66 -0.054699 1 Zn fyyy
152 -0.043453 2 S dxy 189 0.042487 3 S dxy
Vector 125 Occ=0.000000D+00 E= 4.713942D+00
MO Center= 9.5D-03, -3.6D-01, -1.3D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.653430 1 Zn fxyz 84 -2.716602 1 Zn fxyz
64 0.262730 1 Zn fxyz 153 -0.187183 2 S dxz
72 -0.181542 1 Zn fxxz 190 -0.172927 3 S dxz
56 -0.144933 1 Zn dxz 50 -0.110729 1 Zn dxz
82 0.101940 1 Zn fxxz 141 -0.076892 2 S pz
Vector 126 Occ=0.000000D+00 E= 4.739120D+00
MO Center= 1.2D-02, -3.5D-01, -2.3D-08, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.757745 1 Zn fxyy 75 -1.767349 1 Zn fxzz
83 -1.562130 1 Zn fxyy 85 1.167721 1 Zn fxzz
24 -0.438243 1 Zn px 55 -0.380216 1 Zn dxy
125 -0.331771 2 S s 169 0.333017 3 S s
162 0.329872 3 S s 132 -0.320847 2 S s
Vector 127 Occ=0.000000D+00 E= 4.758928D+00
MO Center= 1.5D-02, -3.7D-01, 2.7D-08, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.922003 1 Zn fxxz 82 -1.720915 1 Zn fxxz
79 -0.877529 1 Zn fzzz 89 0.602299 1 Zn fzzz
77 -0.357091 1 Zn fyyz 74 0.286908 1 Zn fxyz
87 0.283750 1 Zn fyyz 190 -0.222754 3 S dxz
153 0.188749 2 S dxz 84 -0.177406 1 Zn fxyz
Vector 128 Occ=0.000000D+00 E= 4.930229D+00
MO Center= -2.4D-03, -3.9D-01, 7.1D-09, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.250699 1 Zn fxzz 85 -2.088036 1 Zn fxzz
70 -1.352010 1 Zn fxxx 83 -1.169403 1 Zn fxyy
73 1.039100 1 Zn fxyy 15 0.954063 1 Zn px
125 0.819006 2 S s 49 0.769749 1 Zn dxy
162 -0.752968 3 S s 18 0.639534 1 Zn px
Vector 129 Occ=0.000000D+00 E= 4.987945D+00
MO Center= 2.5D-02, -3.0D-01, -2.6D-08, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.114106 1 Zn fxxy 81 -2.292152 1 Zn fxxy
48 -1.814431 1 Zn dxx 4 -0.960300 1 Zn s
3 -0.901087 1 Zn s 162 0.867374 3 S s
78 -0.851665 1 Zn fyzz 88 0.832639 1 Zn fyzz
51 -0.767844 1 Zn dyy 6 0.753232 1 Zn s
Vector 130 Occ=0.000000D+00 E= 6.002113D+00
MO Center= 1.2D-02, -3.6D-01, 9.7D-09, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.328549 1 Zn dyz 40 -3.971353 1 Zn dyz
116 -3.408096 1 Zn gyyyz 118 -3.406328 1 Zn gyzzz
109 -3.369846 1 Zn gxxyz 46 1.685554 1 Zn dyz
52 -1.393760 1 Zn dyz 58 0.437889 1 Zn dyz
32 -0.075803 1 Zn dxz 26 0.074582 1 Zn pz
Vector 131 Occ=0.000000D+00 E= 6.007782D+00
MO Center= 1.2D-02, -3.6D-01, 3.7D-09, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.843771 1 Zn dyy 35 -2.472150 1 Zn dzz
39 -2.131363 1 Zn dyy 41 1.836092 1 Zn dzz
115 -1.825470 1 Zn gyyyy 110 1.774322 1 Zn gxxzz
108 -1.582846 1 Zn gxxyy 119 1.567097 1 Zn gzzzz
45 0.906589 1 Zn dyy 47 -0.775879 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.043354D+00
MO Center= 1.2D-02, -3.8D-01, 9.7D-08, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.482628 1 Zn dxz 38 -4.124784 1 Zn dxz
114 -3.490620 1 Zn gxzzz 112 -3.464309 1 Zn gxyyz
107 -3.415910 1 Zn gxxxz 44 1.739841 1 Zn dxz
50 -1.573254 1 Zn dxz 56 0.584276 1 Zn dxz
84 -0.106309 1 Zn fxyz 74 0.086551 1 Zn fxyz
Vector 133 Occ=0.000000D+00 E= 6.107532D+00
MO Center= 9.9D-03, -3.7D-01, -5.5D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.757139 1 Zn dxy 37 -4.399558 1 Zn dxy
113 -3.644089 1 Zn gxyzz 111 -3.602122 1 Zn gxyyy
106 -3.451922 1 Zn gxxxy 49 -1.976519 1 Zn dxy
43 1.835324 1 Zn dxy 24 1.539290 1 Zn px
169 -1.279324 3 S s 132 1.150754 2 S s
Vector 134 Occ=0.000000D+00 E= 6.151788D+00
MO Center= 1.5D-02, -4.3D-01, 1.7D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.423105 1 Zn dxx 36 -2.673381 1 Zn dxx
105 -2.097155 1 Zn gxxxx 35 -2.037344 1 Zn dzz
117 1.973609 1 Zn gyyzz 7 1.920997 1 Zn s
41 1.542078 1 Zn dzz 108 -1.398780 1 Zn gxxyy
33 -1.373376 1 Zn dyy 48 -1.340931 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.080188D+00
MO Center= 1.2D-02, -3.7D-01, 1.1D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.889892 1 Zn gyyzz 115 -0.826168 1 Zn gyyyy
119 -0.735032 1 Zn gzzzz 113 -0.713984 1 Zn gxyzz
102 -0.709320 1 Zn gyyzz 4 -0.475451 1 Zn s
108 0.425595 1 Zn gxxyy 111 0.294024 1 Zn gxyyy
53 -0.173212 1 Zn dzz 48 -0.172180 1 Zn dxx
Vector 136 Occ=0.000000D+00 E= 7.080211D+00
MO Center= 1.2D-02, -3.7D-01, 1.0D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.321969 1 Zn gyyyz 118 -3.113887 1 Zn gyzzz
112 -0.919794 1 Zn gxyyz 109 -0.637268 1 Zn gxxyz
101 -0.511627 1 Zn gyyyz 103 0.478745 1 Zn gyzzz
114 0.202394 1 Zn gxzzz 97 0.141475 1 Zn gxyyz
107 0.103588 1 Zn gxxxz 94 0.097629 1 Zn gxxyz
Vector 137 Occ=0.000000D+00 E= 7.082010D+00
MO Center= 1.2D-02, -3.7D-01, 1.7D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.296973 1 Zn gxyyz 114 -1.487694 1 Zn gxzzz
97 -1.122899 1 Zn gxyyz 107 -0.944302 1 Zn gxxxz
116 0.444793 1 Zn gyyyz 118 -0.353270 1 Zn gyzzz
109 -0.275158 1 Zn gxxyz 99 0.228855 1 Zn gxzzz
92 0.145346 1 Zn gxxxz 101 -0.068483 1 Zn gyyyz
Vector 138 Occ=0.000000D+00 E= 7.082268D+00
MO Center= 1.2D-02, -3.7D-01, 1.5D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.398217 1 Zn gxyzz 111 -2.649635 1 Zn gxyyy
98 -0.985155 1 Zn gxyzz 117 0.523405 1 Zn gyyzz
106 0.508085 1 Zn gxxxy 96 0.407009 1 Zn gxyyy
108 0.191276 1 Zn gxxyy 115 -0.110284 1 Zn gyyyy
91 -0.078861 1 Zn gxxxy 102 -0.074295 1 Zn gyyzz
Vector 139 Occ=0.000000D+00 E= 7.087098D+00
MO Center= 1.2D-02, -3.7D-01, 1.7D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.343266 1 Zn gxxyz 118 -1.492836 1 Zn gyzzz
94 -1.124925 1 Zn gxxyz 116 -0.911347 1 Zn gyyyz
107 -0.316377 1 Zn gxxxz 112 0.244341 1 Zn gxyyz
103 0.233455 1 Zn gyzzz 114 0.229657 1 Zn gxzzz
101 0.144064 1 Zn gyyyz 92 0.048226 1 Zn gxxxz
Vector 140 Occ=0.000000D+00 E= 7.089499D+00
MO Center= 1.3D-02, -3.7D-01, -5.1D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.792782 1 Zn gxxyy 110 -1.873682 1 Zn gxxzz
93 -0.709793 1 Zn gxxyy 117 -0.706283 1 Zn gyyzz
115 -0.627867 1 Zn gyyyy 119 0.453895 1 Zn gzzzz
105 -0.449374 1 Zn gxxxx 95 0.308996 1 Zn gxxzz
4 -0.239861 1 Zn s 102 0.132251 1 Zn gyyzz
Vector 141 Occ=0.000000D+00 E= 7.091686D+00
MO Center= 1.3D-02, -3.7D-01, -3.6D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.388207 1 Zn gxxxz 114 -3.077630 1 Zn gxzzz
109 0.634497 1 Zn gxxyz 112 -0.552402 1 Zn gxyyz
92 -0.508965 1 Zn gxxxz 99 0.484154 1 Zn gxzzz
118 -0.143219 1 Zn gyzzz 32 -0.105998 1 Zn dxz
94 -0.096882 1 Zn gxxyz 97 0.096479 1 Zn gxyyz
Vector 142 Occ=0.000000D+00 E= 7.110579D+00
MO Center= 1.3D-02, -3.7D-01, -4.6D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.415679 1 Zn gxxzz 108 1.259405 1 Zn gxxyy
105 -1.135407 1 Zn gxxxx 95 -0.711064 1 Zn gxxzz
117 -0.684194 1 Zn gyyzz 119 -0.639170 1 Zn gzzzz
48 -0.376009 1 Zn dxx 3 0.335986 1 Zn s
5 0.286218 1 Zn s 113 -0.231727 1 Zn gxyzz
Vector 143 Occ=0.000000D+00 E= 7.124070D+00
MO Center= 1.3D-02, -3.7D-01, -6.3D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.586120 1 Zn gxxxy 113 -3.448172 1 Zn gxyzz
111 -2.084442 1 Zn gxyyy 98 0.559424 1 Zn gxyzz
91 -0.512374 1 Zn gxxxy 49 0.405868 1 Zn dxy
96 0.351745 1 Zn gxyyy 31 -0.333282 1 Zn dxy
85 -0.315397 1 Zn fxzz 15 0.303726 1 Zn px
Vector 144 Occ=0.000000D+00 E= 8.044266D+00
MO Center= 1.3D-02, -4.0D-01, -3.3D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.462728 1 Zn s 3 27.295787 1 Zn s
6 -24.354342 1 Zn s 48 20.075544 1 Zn dxx
51 19.824087 1 Zn dyy 53 19.769197 1 Zn dzz
117 -17.453790 1 Zn gyyzz 108 -17.363486 1 Zn gxxyy
110 -17.430016 1 Zn gxxzz 39 -11.854630 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.197934D+01
MO Center= -1.9D+00, 4.2D-01, -3.1D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.014269 2 S s 125 3.419494 2 S s
122 -3.102618 2 S s 145 -2.337729 2 S dxx
148 -2.334967 2 S dyy 150 -2.333654 2 S dzz
123 1.747028 2 S s 154 -1.678341 2 S dyy
156 -1.683058 2 S dzz 151 -1.669249 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.203962D+01
MO Center= 1.9D+00, 4.2D-01, 2.0D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 5.000910 3 S s 162 3.588353 3 S s
159 -3.102274 3 S s 182 -2.348017 3 S dxx
185 -2.344482 3 S dyy 187 -2.340246 3 S dzz
160 1.737728 3 S s 193 -1.716268 3 S dzz
191 -1.707226 3 S dyy 188 -1.686528 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542509D+01
MO Center= 1.2D-02, -4.6D-01, -3.5D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.819642 1 Zn pz 23 3.250184 1 Zn pz
109 2.875751 1 Zn gxxyz 116 2.875734 1 Zn gyyyz
118 2.875465 1 Zn gyzzz 77 -2.660804 1 Zn fyyz
79 -2.646719 1 Zn fzzz 40 2.595363 1 Zn dyz
72 -2.590207 1 Zn fxxz 17 1.982408 1 Zn pz
Vector 148 Occ=0.000000D+00 E= 1.542882D+01
MO Center= 1.2D-02, -4.6D-01, -2.0D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.263245 1 Zn py 22 2.778545 1 Zn py
76 -2.270123 1 Zn fyyy 78 -2.257743 1 Zn fyzz
71 -2.208240 1 Zn fxxy 16 1.693787 1 Zn py
115 1.578060 1 Zn gyyyy 81 -1.493977 1 Zn fxxy
86 -1.477469 1 Zn fyyy 88 -1.484501 1 Zn fyzz
Vector 149 Occ=0.000000D+00 E= 1.545729D+01
MO Center= -4.4D-02, -3.6D-01, -1.7D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.975979 1 Zn gxxxz 112 2.974867 1 Zn gxyyz
114 2.974109 1 Zn gxzzz 38 2.739791 1 Zn dxz
14 2.321474 1 Zn pz 23 1.979509 1 Zn pz
99 -1.830949 1 Zn gxzzz 92 -1.820446 1 Zn gxxxz
97 -1.826840 1 Zn gxyyz 72 -1.614519 1 Zn fxxz
Vector 150 Occ=0.000000D+00 E= 1.546894D+01
MO Center= 6.8D-02, -2.9D-01, 5.2D-08, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.730599 1 Zn pz 23 11.708371 1 Zn pz
72 -9.550549 1 Zn fxxz 77 -9.493476 1 Zn fyyz
79 -9.484907 1 Zn fzzz 17 7.088759 1 Zn pz
82 -6.202885 1 Zn fxxz 87 -6.219628 1 Zn fyyz
89 -6.221836 1 Zn fzzz 20 4.918051 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.549297D+01
MO Center= -7.5D-02, -3.6D-01, 4.8D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.738406 1 Zn py 22 10.888983 1 Zn py
71 -8.805465 1 Zn fxxy 76 -8.836550 1 Zn fyyy
78 -8.839688 1 Zn fyzz 16 6.565898 1 Zn py
81 -5.744235 1 Zn fxxy 86 -5.746350 1 Zn fyyy
88 -5.745727 1 Zn fyzz 19 4.512987 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.549969D+01
MO Center= 9.1D-02, -3.9D-01, 8.6D-08, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.468073 1 Zn py 22 2.963986 1 Zn py
106 -2.923949 1 Zn gxxxy 111 -2.921084 1 Zn gxyyy
113 -2.920412 1 Zn gxyzz 37 -2.772161 1 Zn dxy
71 -2.401531 1 Zn fxxy 76 -2.404898 1 Zn fyyy
78 -2.403607 1 Zn fyzz 16 1.787617 1 Zn py
Vector 153 Occ=0.000000D+00 E= 1.552454D+01
MO Center= -7.1D-03, -2.8D-01, -2.2D-07, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.600038 1 Zn py 22 3.927661 1 Zn py
76 -3.276003 1 Zn fyyy 78 -3.255188 1 Zn fyzz
71 -2.853567 1 Zn fxxy 16 2.376584 1 Zn py
81 -2.182886 1 Zn fxxy 86 -2.049428 1 Zn fyyy
88 -2.057494 1 Zn fyzz 117 -1.839517 1 Zn gyyzz
Vector 154 Occ=0.000000D+00 E= 1.555987D+01
MO Center= 1.7D-02, -3.5D-01, 1.5D-07, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.131174 1 Zn px 21 12.121149 1 Zn px
75 -10.036248 1 Zn fxzz 73 -9.907853 1 Zn fxyy
70 -9.734994 1 Zn fxxx 15 7.242883 1 Zn px
80 -6.359387 1 Zn fxxx 83 -6.303535 1 Zn fxyy
85 -6.263470 1 Zn fxzz 18 4.953598 1 Zn px
Vector 155 Occ=0.000000D+00 E= 1.560566D+01
MO Center= 1.2D-02, -3.7D-01, 7.7D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.671994 1 Zn fyyz 77 -1.509122 1 Zn fyyz
69 -0.777126 1 Zn fzzz 87 0.650158 1 Zn fyyz
79 0.479133 1 Zn fzzz 62 -0.332516 1 Zn fxxz
72 0.222512 1 Zn fxxz 89 -0.166114 1 Zn fzzz
64 -0.088407 1 Zn fxyz 82 -0.060206 1 Zn fxxz
Vector 156 Occ=0.000000D+00 E= 1.560623D+01
MO Center= 1.2D-02, -3.7D-01, 1.2D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.568321 1 Zn fyzz 78 -1.567751 1 Zn fyzz
66 -0.903348 1 Zn fyyy 88 0.554960 1 Zn fyzz
76 0.434102 1 Zn fyyy 86 -0.267745 1 Zn fyyy
71 -0.155974 1 Zn fxxy 13 0.121015 1 Zn py
61 0.119830 1 Zn fxxy 22 0.102862 1 Zn py
Vector 157 Occ=0.000000D+00 E= 1.563067D+01
MO Center= 1.3D-02, -3.8D-01, 2.7D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.242455 1 Zn fxyz 74 -2.475498 1 Zn fxyz
84 1.060022 1 Zn fxyz 38 0.232963 1 Zn dxz
112 0.229394 1 Zn gxyyz 107 0.223957 1 Zn gxxxz
114 0.220451 1 Zn gxzzz 62 -0.161386 1 Zn fxxz
32 -0.151556 1 Zn dxz 97 -0.139478 1 Zn gxyyz
Vector 158 Occ=0.000000D+00 E= 1.564192D+01
MO Center= 3.2D-02, -3.6D-01, 1.1D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.689660 1 Zn gxxyy 110 7.706245 1 Zn gxxzz
117 7.661469 1 Zn gyyzz 6 7.278011 1 Zn s
4 -4.883324 1 Zn s 30 -3.958351 1 Zn dxx
33 -3.933523 1 Zn dyy 35 -3.943223 1 Zn dzz
105 3.867975 1 Zn gxxxx 115 3.823021 1 Zn gyyyy
Vector 159 Occ=0.000000D+00 E= 1.564269D+01
MO Center= 1.2D-02, -3.9D-01, 1.0D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.481076 1 Zn fxyy 65 -1.587690 1 Zn fxzz
73 -1.593609 1 Zn fxyy 75 0.796020 1 Zn fxzz
83 0.527458 1 Zn fxyy 85 -0.520889 1 Zn fxzz
117 0.472698 1 Zn gyyzz 110 0.452572 1 Zn gxxzz
108 0.447312 1 Zn gxxyy 6 0.436487 1 Zn s
Vector 160 Occ=0.000000D+00 E= 1.565314D+01
MO Center= 1.1D-02, -3.7D-01, 1.4D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.679577 1 Zn fxxz 72 -1.309088 1 Zn fxxz
82 0.849530 1 Zn fxxz 69 -0.762230 1 Zn fzzz
79 0.721159 1 Zn fzzz 77 0.463653 1 Zn fyyz
14 -0.366713 1 Zn pz 23 -0.331109 1 Zn pz
67 -0.326356 1 Zn fyyz 64 0.244434 1 Zn fxyz
Vector 161 Occ=0.000000D+00 E= 1.575292D+01
MO Center= 2.1D-02, -3.7D-01, -5.0D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.605236 1 Zn px 70 -2.375144 1 Zn fxxx
65 -2.191167 1 Zn fxzz 21 2.055005 1 Zn px
85 -1.928353 1 Zn fxzz 15 1.616796 1 Zn px
83 -1.556229 1 Zn fxyy 18 1.099290 1 Zn px
73 -1.104616 1 Zn fxyy 63 -1.093320 1 Zn fxyy
Vector 162 Occ=0.000000D+00 E= 1.579190D+01
MO Center= 4.5D-03, -4.0D-01, 1.2D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -2.654616 1 Zn fxxy 61 2.566831 1 Zn fxxy
13 1.479421 1 Zn py 22 1.187210 1 Zn py
88 -0.972130 1 Zn fyzz 86 -0.909110 1 Zn fyyy
16 0.856414 1 Zn py 68 -0.833855 1 Zn fyzz
48 0.688920 1 Zn dxx 66 -0.659903 1 Zn fyyy
Vector 163 Occ=0.000000D+00 E= 1.701404D+01
MO Center= -2.0D+00, 4.3D-01, 1.4D-07, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.280349 2 S py 127 -1.125866 2 S py
137 -0.887005 2 S py 140 0.555134 2 S py
129 0.489167 2 S px 126 -0.430000 2 S px
143 -0.392256 2 S py 136 -0.339339 2 S px
134 0.233485 2 S py 139 0.212677 2 S px
Vector 164 Occ=0.000000D+00 E= 1.701705D+01
MO Center= -2.0D+00, 4.3D-01, -1.5D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.369682 2 S pz 128 -1.204543 2 S pz
138 -0.947829 2 S pz 141 0.590202 2 S pz
144 -0.406129 2 S pz 135 0.244349 2 S pz
168 -0.143106 3 S pz 165 0.126269 3 S pz
175 0.097141 3 S pz 72 0.093664 1 Zn fxxz
Vector 165 Occ=0.000000D+00 E= 1.706467D+01
MO Center= 2.0D+00, 4.2D-01, -3.3D-08, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.369957 3 S pz 165 -1.204589 3 S pz
175 -0.949400 3 S pz 178 0.592987 3 S pz
181 -0.411676 3 S pz 172 0.252049 3 S pz
131 0.143844 2 S pz 128 -0.126068 2 S pz
72 0.117937 1 Zn fxxz 138 -0.101542 2 S pz
Vector 166 Occ=0.000000D+00 E= 1.707448D+01
MO Center= 2.0D+00, 4.2D-01, 3.1D-08, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.282981 3 S py 164 -1.128349 3 S py
174 -0.890724 3 S py 177 0.558776 3 S py
166 -0.466567 3 S px 163 0.410448 3 S px
180 -0.389000 3 S py 173 0.323055 3 S px
171 0.225497 3 S py 176 -0.199816 3 S px
Vector 167 Occ=0.000000D+00 E= 1.724230D+01
MO Center= -1.4D+00, 4.2D-01, 1.8D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.195045 2 S px 126 -1.033783 2 S px
136 -0.924007 2 S px 7 -0.789526 1 Zn s
139 0.790314 2 S px 4 0.744896 1 Zn s
5 0.519313 1 Zn s 130 -0.487345 2 S py
166 -0.440096 3 S px 57 0.431029 1 Zn dyy
Vector 168 Occ=0.000000D+00 E= 1.730451D+01
MO Center= 1.5D+00, 4.1D-01, 2.4D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.237800 3 S px 163 -1.069242 3 S px
173 -0.967288 3 S px 12 0.914627 1 Zn px
176 0.860749 3 S px 15 0.757088 1 Zn px
85 -0.637717 1 Zn fxzz 70 -0.589259 1 Zn fxxx
21 0.579993 1 Zn px 18 0.556280 1 Zn px
Vector 169 Occ=0.000000D+00 E= 1.934701D+01
MO Center= 1.2D-02, -3.7D-01, 2.3D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.888973 1 Zn gyyyz 103 -3.669698 1 Zn gyzzz
116 -2.116016 1 Zn gyyyz 118 1.997491 1 Zn gyzzz
97 -1.301835 1 Zn gxyyz 112 0.708616 1 Zn gxyyz
94 -0.659021 1 Zn gxxyz 109 0.359055 1 Zn gxxyz
99 0.300936 1 Zn gxzzz 114 -0.163675 1 Zn gxzzz
Vector 170 Occ=0.000000D+00 E= 1.934701D+01
MO Center= 1.2D-02, -3.7D-01, 2.3D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.668641 1 Zn gyyzz 117 -3.069407 1 Zn gyyzz
98 -1.081616 1 Zn gxyzz 100 -0.999511 1 Zn gyyyy
104 -0.906773 1 Zn gzzzz 113 0.588507 1 Zn gxyzz
115 0.551494 1 Zn gyyyy 119 0.501451 1 Zn gzzzz
96 0.441224 1 Zn gxyyy 93 0.341284 1 Zn gxxyy
Vector 171 Occ=0.000000D+00 E= 1.934878D+01
MO Center= 1.2D-02, -3.7D-01, 3.7D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.516908 1 Zn gxyyz 112 -4.635776 1 Zn gxyyz
99 -1.928011 1 Zn gxzzz 114 1.048733 1 Zn gxzzz
92 -0.910375 1 Zn gxxxz 101 0.617473 1 Zn gyyyz
103 -0.527738 1 Zn gyzzz 107 0.494587 1 Zn gxxxz
116 -0.336020 1 Zn gyyyz 118 0.287214 1 Zn gyzzz
Vector 172 Occ=0.000000D+00 E= 1.934890D+01
MO Center= 1.2D-02, -3.7D-01, 4.0D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.574254 1 Zn gxyzz 113 -4.121031 1 Zn gxyzz
96 -3.064533 1 Zn gxyyy 111 1.669138 1 Zn gxyyy
102 0.790280 1 Zn gyyzz 91 0.538408 1 Zn gxxxy
117 -0.427535 1 Zn gyyzz 106 -0.291722 1 Zn gxxxy
93 0.177012 1 Zn gxxyy 100 -0.160891 1 Zn gyyyy
Vector 173 Occ=0.000000D+00 E= 1.935247D+01
MO Center= 1.2D-02, -3.7D-01, 3.2D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.664832 1 Zn gxxyz 109 -4.722178 1 Zn gxxyz
103 -1.746774 1 Zn gyzzz 101 -1.137301 1 Zn gyyyz
118 0.947428 1 Zn gyzzz 116 0.615545 1 Zn gyyyz
97 0.203426 1 Zn gxyyz 92 -0.148749 1 Zn gxxxz
112 -0.110944 1 Zn gxyyz 99 0.080873 1 Zn gxzzz
Vector 174 Occ=0.000000D+00 E= 1.935444D+01
MO Center= 1.2D-02, -3.7D-01, -1.3D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.483252 1 Zn gxxyy 108 -2.980172 1 Zn gxxyy
95 -2.553500 1 Zn gxxzz 110 1.403958 1 Zn gxxzz
100 -0.783139 1 Zn gyyyy 102 -0.757200 1 Zn gyyzz
104 0.553678 1 Zn gzzzz 90 -0.485728 1 Zn gxxxx
115 0.429787 1 Zn gyyyy 117 0.424144 1 Zn gyyzz
Vector 175 Occ=0.000000D+00 E= 1.935509D+01
MO Center= 1.2D-02, -3.7D-01, -1.2D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.997492 1 Zn gxxxz 99 -3.599668 1 Zn gxzzz
107 -2.189016 1 Zn gxxxz 114 1.949705 1 Zn gxzzz
97 -1.158603 1 Zn gxyyz 112 0.619428 1 Zn gxyyz
94 0.283551 1 Zn gxxyz 109 -0.155041 1 Zn gxxyz
103 -0.063245 1 Zn gyzzz 118 0.034199 1 Zn gyzzz
Vector 176 Occ=0.000000D+00 E= 1.936649D+01
MO Center= 1.2D-02, -3.7D-01, -4.7D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.223343 1 Zn gxxzz 110 -2.851469 1 Zn gxxzz
93 1.958089 1 Zn gxxyy 90 -1.210846 1 Zn gxxxx
108 -1.066415 1 Zn gxxyy 102 -0.853337 1 Zn gyyzz
104 -0.733304 1 Zn gzzzz 105 0.678492 1 Zn gxxxx
117 0.437455 1 Zn gyyzz 119 0.385946 1 Zn gzzzz
Vector 177 Occ=0.000000D+00 E= 1.937646D+01
MO Center= 1.2D-02, -3.7D-01, -1.0D-09, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -4.119239 1 Zn gxyzz 91 4.070756 1 Zn gxxxy
96 -2.676416 1 Zn gxyyy 106 -2.264404 1 Zn gxxxy
113 2.222009 1 Zn gxyzz 111 1.431597 1 Zn gxyyy
95 -0.251437 1 Zn gxxzz 15 -0.197526 1 Zn px
85 0.185106 1 Zn fxzz 12 -0.171712 1 Zn px
Vector 178 Occ=0.000000D+00 E= 3.488757D+01
MO Center= 1.2D-02, -3.7D-01, 2.1D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.071836 1 Zn pz 72 -4.077177 1 Zn fxxz
77 -4.080912 1 Zn fyyz 79 -4.081568 1 Zn fzzz
62 -3.744689 1 Zn fxxz 67 -3.743280 1 Zn fyyz
69 -3.743039 1 Zn fzzz 23 2.946262 1 Zn pz
11 1.760941 1 Zn pz 17 1.751680 1 Zn pz
Vector 179 Occ=0.000000D+00 E= 3.492158D+01
MO Center= 1.2D-02, -3.7D-01, -2.4D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.108383 1 Zn py 71 -4.133217 1 Zn fxxy
76 -4.106926 1 Zn fyyy 78 -4.106053 1 Zn fyzz
61 -3.738134 1 Zn fxxy 66 -3.746685 1 Zn fyyy
68 -3.746955 1 Zn fyzz 22 2.982582 1 Zn py
10 1.763351 1 Zn py 16 1.772163 1 Zn py
Vector 180 Occ=0.000000D+00 E= 3.501249D+01
MO Center= 1.2D-02, -3.7D-01, -3.0D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.234270 1 Zn px 70 -4.208667 1 Zn fxxx
73 -4.188010 1 Zn fxyy 75 -4.169171 1 Zn fxzz
60 -3.750857 1 Zn fxxx 63 -3.757504 1 Zn fxyy
65 -3.763677 1 Zn fxzz 21 3.065868 1 Zn px
15 1.851194 1 Zn px 9 1.772903 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134911D+01
MO Center= 1.2D-02, -3.7D-01, -2.8D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.587789 1 Zn dyz 34 -17.192029 1 Zn dyz
94 14.591536 1 Zn gxxyz 101 14.592425 1 Zn gyyyz
103 14.592548 1 Zn gyzzz 109 10.803611 1 Zn gxxyz
116 10.802384 1 Zn gyyyz 118 10.802262 1 Zn gyzzz
40 -9.553837 1 Zn dyz 44 -0.332510 1 Zn dxz
Vector 182 Occ=0.000000D+00 E= 4.135070D+01
MO Center= 1.2D-02, -3.7D-01, 2.7D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.853430 1 Zn dyy 47 -10.636793 1 Zn dzz
33 -9.028017 1 Zn dyy 35 8.095362 1 Zn dzz
95 -7.648381 1 Zn gxxzz 100 7.657535 1 Zn gyyyy
93 6.880898 1 Zn gxxyy 104 -6.872562 1 Zn gzzzz
110 -5.660697 1 Zn gxxzz 115 5.670973 1 Zn gyyyy
Vector 183 Occ=0.000000D+00 E= 4.136253D+01
MO Center= 1.2D-02, -3.7D-01, 1.5D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.581901 1 Zn dxz 32 -17.227337 1 Zn dxz
92 14.592240 1 Zn gxxxz 97 14.593416 1 Zn gxyyz
99 14.594523 1 Zn gxzzz 107 10.822174 1 Zn gxxxz
112 10.820541 1 Zn gxyyz 114 10.819053 1 Zn gxzzz
38 -9.523382 1 Zn dxz 50 0.338699 1 Zn dxz
Vector 184 Occ=0.000000D+00 E= 4.137903D+01
MO Center= 1.2D-02, -3.7D-01, -9.6D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.544822 1 Zn dxy 31 -17.265501 1 Zn dxy
91 14.575022 1 Zn gxxxy 96 14.579292 1 Zn gxyyy
98 14.580843 1 Zn gxyzz 106 10.840942 1 Zn gxxxy
111 10.834750 1 Zn gxyyy 113 10.832602 1 Zn gxyzz
37 -9.461156 1 Zn dxy 42 0.611307 1 Zn dxx
Vector 185 Occ=0.000000D+00 E= 4.138910D+01
MO Center= 1.2D-02, -3.7D-01, 6.5D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 12.972424 1 Zn dxx 30 -9.932587 1 Zn dxx
90 8.373371 1 Zn gxxxx 102 -8.399530 1 Zn gyyzz
47 -7.499735 1 Zn dzz 117 -6.266385 1 Zn gyyzz
105 6.228925 1 Zn gxxxx 35 5.781978 1 Zn dzz
36 -5.445308 1 Zn dxx 45 -5.432514 1 Zn dyy
Vector 186 Occ=0.000000D+00 E= 4.673498D+01
MO Center= 1.2D-02, -3.8D-01, 6.1D-12, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.972294 1 Zn gxxyy 110 27.978803 1 Zn gxxzz
117 27.980863 1 Zn gyyzz 30 -21.138496 1 Zn dxx
33 -21.146192 1 Zn dyy 35 -21.157230 1 Zn dzz
93 20.626584 1 Zn gxxyy 95 20.631690 1 Zn gxxzz
102 20.630618 1 Zn gyyzz 6 17.220394 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.429700D+01
MO Center= 1.2D-02, -3.7D-01, 1.7D-10, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.958404 1 Zn s 30 -26.445673 1 Zn dxx
33 -26.409059 1 Zn dyy 35 -26.404568 1 Zn dzz
108 25.674697 1 Zn gxxyy 110 25.670388 1 Zn gxxzz
117 25.656326 1 Zn gyyzz 3 20.826853 1 Zn s
6 20.209401 1 Zn s 5 -15.765011 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942402D+02
MO Center= -1.8D+00, 4.3D-01, 1.2D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.882808 2 S s 122 -1.676818 2 S s
120 -1.500613 2 S s 124 1.135204 2 S s
123 0.832659 2 S s 125 0.790034 2 S s
145 -0.560407 2 S dxx 148 -0.560195 2 S dyy
150 -0.559967 2 S dzz 158 -0.504493 3 S s
Vector 189 Occ=0.000000D+00 E= 1.942923D+02
MO Center= 1.8D+00, 4.2D-01, 9.5D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.882934 3 S s 159 -1.677487 3 S s
157 -1.500631 3 S s 161 1.131267 3 S s
162 0.835516 3 S s 160 0.830944 3 S s
182 -0.563173 3 S dxx 185 -0.562397 3 S dyy
187 -0.561822 3 S dzz 121 0.504797 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475182D+02
MO Center= 1.2D-02, -3.7D-01, -5.1D-13, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001185 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913480D+01
MO Center= -2.1D+00, 4.3D-01, -1.2D-12, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654161 2 S s 120 0.410953 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910551D+01
MO Center= 2.1D+00, 4.2D-01, -1.7D-12, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654164 3 S s 157 0.410920 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246456D+01
MO Center= 1.2D-02, -3.7D-01, -4.4D-10, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986529 1 Zn s 3 -0.044969 1 Zn s
4 0.033549 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744247D+01
MO Center= 1.2D-02, -3.7D-01, 1.9D-08, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998885 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744215D+01
MO Center= 1.2D-02, -3.7D-01, -1.8D-08, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998885 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744037D+01
MO Center= 1.2D-02, -3.7D-01, 6.7D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998864 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.216090D+00
MO Center= -2.1D+00, 4.3D-01, -3.4D-10, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.591068 2 S s 122 0.520990 2 S s
121 -0.320538 2 S s 120 -0.119600 2 S s
124 0.027055 2 S s
Vector 9 Occ=1.000000D+00 E=-8.186623D+00
MO Center= 2.1D+00, 4.2D-01, -1.1D-09, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589820 3 S s 159 0.521846 3 S s
158 -0.320643 3 S s 157 -0.119630 3 S s
161 0.027243 3 S s
Vector 10 Occ=1.000000D+00 E=-6.174212D+00
MO Center= -2.1D+00, 4.3D-01, -1.0D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.659149 2 S px 126 0.352332 2 S px
130 -0.256853 2 S py 127 -0.137402 2 S py
136 0.055786 2 S px
Vector 11 Occ=1.000000D+00 E=-6.172892D+00
MO Center= -2.1D+00, 4.3D-01, 6.0D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.659683 2 S py 127 0.351755 2 S py
129 0.257130 2 S px 126 0.137001 2 S px
137 0.055205 2 S py
Vector 12 Occ=1.000000D+00 E=-6.171514D+00
MO Center= -2.1D+00, 4.3D-01, -4.6D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707915 2 S pz 128 0.377799 2 S pz
138 0.058916 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.157146D+00
MO Center= 2.1D+00, 4.2D-01, -3.6D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.634653 3 S py 164 0.339591 3 S py
166 -0.311566 3 S px 163 -0.166726 3 S px
174 0.053636 3 S py 173 -0.026461 3 S px
Vector 14 Occ=1.000000D+00 E=-6.144170D+00
MO Center= 2.1D+00, 4.2D-01, -7.7D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.634782 3 S px 163 0.339554 3 S px
167 0.311686 3 S py 164 0.166712 3 S py
173 0.054002 3 S px 174 0.026378 3 S py
Vector 15 Occ=1.000000D+00 E=-6.139421D+00
MO Center= 2.1D+00, 4.2D-01, 1.3D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707596 3 S pz 165 0.378184 3 S pz
175 0.058802 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.098798D+00
MO Center= 1.1D-02, -3.8D-01, -1.0D-08, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621838 1 Zn s 4 0.315267 1 Zn s
5 -0.146003 1 Zn s 33 0.146344 1 Zn dyy
30 0.145539 1 Zn dxx 35 0.145901 1 Zn dzz
6 0.087284 1 Zn s 48 0.069548 1 Zn dxx
51 0.069093 1 Zn dyy 53 0.068999 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.491108D+00
MO Center= 1.2D-02, -3.7D-01, 1.3D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984457 1 Zn py 19 -0.027006 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.489480D+00
MO Center= 1.2D-02, -3.7D-01, -1.3D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984801 1 Zn pz 20 -0.026489 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.487064D+00
MO Center= 1.2D-02, -3.7D-01, -2.4D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985124 1 Zn px 18 -0.027906 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.200959D-01
MO Center= 1.6D+00, 3.2D-01, 1.2D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.661680 3 S s 160 -0.339115 3 S s
162 0.270282 3 S s 159 -0.209761 3 S s
30 0.175562 1 Zn dxx 124 0.150105 2 S s
31 0.130579 1 Zn dxy 35 -0.100756 1 Zn dzz
158 0.097134 3 S s 123 -0.077593 2 S s
Vector 21 Occ=1.000000D+00 E=-8.944086D-01
MO Center= -1.6D+00, 3.4D-01, 1.2D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.642941 2 S s 123 -0.331660 2 S s
125 0.275944 2 S s 31 -0.256912 1 Zn dxy
122 -0.211804 2 S s 161 -0.184068 3 S s
30 0.123331 1 Zn dxx 121 0.097395 2 S s
160 0.093502 3 S s 151 0.072065 2 S dxx
Vector 22 Occ=1.000000D+00 E=-7.702318D-01
MO Center= 4.4D-03, -3.6D-01, -1.6D-07, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.880108 1 Zn dyy 35 -0.625273 1 Zn dzz
31 0.500709 1 Zn dxy 30 -0.248696 1 Zn dxx
51 0.114119 1 Zn dyy 53 -0.075958 1 Zn dzz
49 0.067856 1 Zn dxy 124 0.056467 2 S s
48 -0.036319 1 Zn dxx 123 -0.028030 2 S s
Vector 23 Occ=1.000000D+00 E=-7.696300D-01
MO Center= 1.2D-02, -3.7D-01, 3.4D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.655838 1 Zn dyz 52 0.208290 1 Zn dyz
46 0.035632 1 Zn dyz 32 0.034160 1 Zn dxz
Vector 24 Occ=1.000000D+00 E=-7.674672D-01
MO Center= -1.3D-02, -3.5D-01, -4.6D-06, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.513333 1 Zn dxy 35 0.275755 1 Zn dzz
33 -0.269769 1 Zn dyy 49 0.205875 1 Zn dxy
124 0.109119 2 S s 161 -0.087646 3 S s
123 -0.055613 2 S s 125 0.052670 2 S s
160 0.043548 3 S s 139 -0.037960 2 S px
Vector 25 Occ=1.000000D+00 E=-7.666817D-01
MO Center= 1.1D-02, -3.7D-01, 4.7D-06, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.637161 1 Zn dxz 50 0.223652 1 Zn dxz
34 -0.034955 1 Zn dyz 44 0.034359 1 Zn dxz
178 0.028850 3 S pz 141 -0.027599 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.639383D-01
MO Center= 1.8D-02, -2.8D-01, -9.8D-08, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.865246 1 Zn dxx 35 -0.653851 1 Zn dzz
33 -0.236741 1 Zn dyy 31 0.162603 1 Zn dxy
161 -0.135345 3 S s 124 -0.130855 2 S s
48 0.115906 1 Zn dxx 53 -0.089784 1 Zn dzz
160 0.067655 3 S s 123 0.066450 2 S s
Vector 27 Occ=1.000000D+00 E=-5.760287D-01
MO Center= -2.3D-01, 2.1D-01, -1.1D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.338436 1 Zn s 139 -0.300100 2 S px
176 0.281556 3 S px 3 0.173962 1 Zn s
136 -0.155935 2 S px 35 -0.152711 1 Zn dzz
125 0.144832 2 S s 124 0.142536 2 S s
173 0.141249 3 S px 161 0.133581 3 S s
Vector 28 Occ=1.000000D+00 E=-5.256661D-01
MO Center= 1.6D+00, 3.7D-01, 9.5D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.570823 3 S py 174 0.276769 3 S py
180 0.230853 3 S py 167 -0.189986 3 S py
139 0.152645 2 S px 164 -0.100018 3 S py
162 0.086757 3 S s 4 0.074518 1 Zn s
136 0.074046 2 S px 33 -0.073323 1 Zn dyy
Vector 29 Occ=1.000000D+00 E=-5.185167D-01
MO Center= 4.9D-01, 3.1D-01, -2.4D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.440429 3 S px 139 0.277723 2 S px
31 0.242253 1 Zn dxy 173 0.214636 3 S px
140 -0.192064 2 S py 177 -0.162515 3 S py
179 0.163148 3 S px 166 -0.148130 3 S px
136 0.144885 2 S px 15 -0.107909 1 Zn px
Vector 30 Occ=1.000000D+00 E=-4.655412D-01
MO Center= 5.0D-01, 3.4D-01, 1.4D-06, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.453137 3 S pz 141 0.333582 2 S pz
181 0.239649 3 S pz 175 0.218712 3 S pz
144 0.189442 2 S pz 138 0.162421 2 S pz
168 -0.151189 3 S pz 131 -0.112282 2 S pz
17 0.097267 1 Zn pz 20 0.085870 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.219479D-01
MO Center= -5.2D-01, 3.9D-01, 9.7D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.469123 2 S pz 178 -0.368762 3 S pz
144 0.264569 2 S pz 32 0.232523 1 Zn dxz
138 0.228857 2 S pz 181 -0.192058 3 S pz
175 -0.178511 3 S pz 131 -0.157106 2 S pz
168 0.122538 3 S pz 128 -0.083344 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.071409D-01
MO Center= -1.9D+00, 3.5D-01, -1.4D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.493612 2 S py 143 0.291185 2 S py
139 0.270103 2 S px 137 0.240062 2 S py
31 0.170346 1 Zn dxy 130 -0.166142 2 S py
142 0.157453 2 S px 136 0.132639 2 S px
129 -0.091359 2 S px 127 -0.088210 2 S py
Vector 33 Occ=0.000000D+00 E=-2.929806D-01
MO Center= -3.8D-02, -6.4D-01, -1.7D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.449674 1 Zn s 30 -0.226979 1 Zn dxx
176 -0.222273 3 S px 139 0.208940 2 S px
140 -0.209537 2 S py 16 0.188904 1 Zn py
177 -0.181837 3 S py 143 -0.175811 2 S py
179 -0.164225 3 S px 142 0.162774 2 S px
Vector 34 Occ=0.000000D+00 E=-2.074385D-01
MO Center= -3.4D-02, -3.3D-01, 6.2D-06, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.593824 1 Zn pz 17 0.393700 1 Zn pz
20 0.330231 1 Zn pz 144 -0.212650 2 S pz
141 -0.205047 2 S pz 178 -0.202444 3 S pz
181 -0.190946 3 S pz 153 0.118358 2 S dxz
190 -0.108864 3 S dxz 138 -0.096997 2 S pz
Vector 35 Occ=0.000000D+00 E=-1.732958D-01
MO Center= -1.0D-01, 3.2D-01, -3.3D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.049519 1 Zn s 25 0.791297 1 Zn py
169 -0.363259 3 S s 132 -0.353740 2 S s
16 0.317469 1 Zn py 19 0.245760 1 Zn py
142 -0.232221 2 S px 139 -0.216286 2 S px
124 -0.210629 2 S s 54 -0.208402 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.273087D-01
MO Center= -1.2D+00, -2.9D-01, 1.6D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.368923 1 Zn s 132 -1.075619 2 S s
169 -0.920941 3 S s 8 -0.802893 1 Zn s
4 -0.565302 1 Zn s 25 0.423612 1 Zn py
133 -0.341628 2 S px 170 0.326473 3 S px
179 0.295333 3 S px 142 -0.279161 2 S px
Vector 37 Occ=0.000000D+00 E=-1.228187D-01
MO Center= 1.0D+00, -3.6D-01, -2.4D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.709631 1 Zn px 27 0.458432 1 Zn px
7 -0.438677 1 Zn s 132 0.425412 2 S s
8 0.373212 1 Zn s 169 0.308466 3 S s
162 -0.292035 3 S s 125 0.287859 2 S s
4 0.252875 1 Zn s 133 0.253225 2 S px
Vector 38 Occ=0.000000D+00 E=-8.976953D-02
MO Center= -1.9D-01, -8.5D-03, -1.0D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.053977 1 Zn s 28 -0.820853 1 Zn py
25 0.539528 1 Zn py 132 -0.525804 2 S s
169 -0.483532 3 S s 170 0.315984 3 S px
133 -0.288588 2 S px 134 -0.286891 2 S py
54 -0.221340 1 Zn dxx 16 0.201712 1 Zn py
Vector 39 Occ=0.000000D+00 E=-8.883723D-02
MO Center= -4.2D-01, -7.7D-03, 1.1D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.851371 1 Zn pz 135 0.414374 2 S pz
26 -0.313772 1 Zn pz 17 -0.192280 1 Zn pz
172 0.164473 3 S pz 20 -0.159246 1 Zn pz
58 -0.120688 1 Zn dyz 153 -0.108546 2 S dxz
141 -0.102862 2 S pz 190 0.086930 3 S dxz
Vector 40 Occ=0.000000D+00 E=-6.905238D-02
MO Center= -1.8D+00, 7.2D-01, 2.5D-07, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.288574 2 S px 7 0.771922 1 Zn s
8 -0.586495 1 Zn s 170 -0.524593 3 S px
134 -0.481271 2 S py 54 -0.475428 1 Zn dxx
57 -0.397821 1 Zn dyy 59 -0.353761 1 Zn dzz
171 0.345168 3 S py 132 0.315940 2 S s
Vector 41 Occ=0.000000D+00 E=-6.141435D-02
MO Center= 8.5D-01, 6.3D-01, -2.9D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -1.352425 3 S s 24 1.316271 1 Zn px
134 -1.271571 2 S py 170 1.168594 3 S px
132 1.081537 2 S s 171 1.079710 3 S py
133 0.346246 2 S px 7 -0.319584 1 Zn s
8 0.302172 1 Zn s 143 0.298892 2 S py
Vector 42 Occ=0.000000D+00 E=-5.572172D-02
MO Center= 7.6D-01, -5.0D-01, -1.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.552324 1 Zn px 169 -2.190861 3 S s
132 1.398004 2 S s 7 1.193256 1 Zn s
27 -0.674538 1 Zn px 55 -0.601201 1 Zn dxy
180 0.461384 3 S py 125 0.429141 2 S s
179 0.395702 3 S px 134 -0.364677 2 S py
Vector 43 Occ=0.000000D+00 E=-5.538222D-02
MO Center= -3.2D-02, 3.6D-01, 1.4D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.448736 2 S pz 172 -0.994119 3 S pz
144 -0.537858 2 S pz 181 0.355759 3 S pz
29 -0.280976 1 Zn pz 141 -0.158679 2 S pz
58 0.147474 1 Zn dyz 178 0.129139 3 S pz
138 -0.095026 2 S pz 190 -0.094739 3 S dxz
Vector 44 Occ=0.000000D+00 E=-4.799777D-02
MO Center= 3.3D-01, -2.9D-01, 4.1D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.002233 1 Zn s 169 -2.405227 3 S s
132 -1.694264 2 S s 171 -0.990234 3 S py
170 0.974062 3 S px 25 0.966998 1 Zn py
28 0.933989 1 Zn py 57 -0.836952 1 Zn dyy
134 -0.671004 2 S py 133 -0.557628 2 S px
Vector 45 Occ=0.000000D+00 E=-4.522105D-02
MO Center= 3.0D-01, -1.6D-01, 1.4D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.325784 3 S pz 58 1.277647 1 Zn dyz
135 0.889745 2 S pz 29 -0.775273 1 Zn pz
181 -0.626398 3 S pz 144 -0.450719 2 S pz
26 -0.372245 1 Zn pz 192 0.178069 3 S dyz
155 0.146763 2 S dyz 52 -0.112738 1 Zn dyz
Vector 46 Occ=0.000000D+00 E=-3.890689D-02
MO Center= -3.2D-01, -8.1D-01, -9.0D-06, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.735074 2 S s 8 -2.678638 1 Zn s
169 1.271844 3 S s 7 0.935014 1 Zn s
54 -0.933721 1 Zn dxx 59 -0.874530 1 Zn dzz
24 0.775789 1 Zn px 142 0.617491 2 S px
133 0.597970 2 S px 134 -0.545139 2 S py
Vector 47 Occ=0.000000D+00 E=-3.775603D-02
MO Center= 6.2D-02, 7.3D-01, -2.4D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -3.658025 3 S s 132 3.636763 2 S s
24 2.404741 1 Zn px 133 2.036819 2 S px
170 1.753169 3 S px 7 -1.494593 1 Zn s
8 0.647981 1 Zn s 143 -0.516846 2 S py
134 0.379627 2 S py 162 0.376123 3 S s
Vector 48 Occ=0.000000D+00 E=-1.515204D-02
MO Center= 8.7D-02, -7.6D-01, 1.2D-05, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.104272 3 S s 132 -3.407520 2 S s
27 -2.215727 1 Zn px 24 -2.092413 1 Zn px
7 -1.648693 1 Zn s 171 -1.293377 3 S py
133 0.611445 2 S px 142 -0.593114 2 S px
179 -0.575998 3 S px 162 -0.494630 3 S s
Vector 49 Occ=0.000000D+00 E=-1.310566D-02
MO Center= 6.2D-02, -5.1D-01, -6.1D-06, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -1.389264 3 S pz 29 1.303832 1 Zn pz
58 1.191849 1 Zn dyz 135 -1.175850 2 S pz
26 0.370448 1 Zn pz 181 0.335686 3 S pz
56 -0.277256 1 Zn dxz 153 0.206241 2 S dxz
190 -0.164758 3 S dxz 192 0.132746 3 S dyz
Vector 50 Occ=0.000000D+00 E=-1.007944D-02
MO Center= 2.9D-01, 1.0D+00, 6.7D-06, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.801025 1 Zn s 8 -2.426965 1 Zn s
132 -2.138178 2 S s 134 1.620337 2 S py
57 -1.212489 1 Zn dyy 28 -1.141120 1 Zn py
24 -1.027981 1 Zn px 171 1.032367 3 S py
133 -1.003016 2 S px 170 0.958422 3 S px
Vector 51 Occ=0.000000D+00 E= 3.191935D-04
MO Center= 1.0D-01, -1.9D-01, 1.7D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.257666 1 Zn dxz 144 0.752882 2 S pz
181 -0.740134 3 S pz 135 -0.311557 2 S pz
155 0.258303 2 S dyz 190 -0.258895 3 S dxz
153 -0.237928 2 S dxz 192 -0.229501 3 S dyz
32 -0.174077 1 Zn dxz 58 0.173614 1 Zn dyz
Vector 52 Occ=0.000000D+00 E= 7.549873D-03
MO Center= -9.8D-03, -1.7D+00, 3.2D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.302324 1 Zn s 169 -5.832043 3 S s
132 -5.568823 2 S s 133 -2.460651 2 S px
170 2.417775 3 S px 8 -1.549034 1 Zn s
59 -1.299802 1 Zn dzz 54 -1.246825 1 Zn dxx
162 1.070330 3 S s 125 1.049972 2 S s
Vector 53 Occ=0.000000D+00 E= 4.740288D-02
MO Center= 2.3D-02, -1.3D-01, 3.1D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.624055 1 Zn pz 17 -0.904056 1 Zn pz
20 -0.736610 1 Zn pz 29 -0.704279 1 Zn pz
172 -0.559018 3 S pz 135 -0.542964 2 S pz
58 0.441778 1 Zn dyz 14 -0.300362 1 Zn pz
89 0.272387 1 Zn fzzz 87 0.268023 1 Zn fyyz
Vector 54 Occ=0.000000D+00 E= 6.402813D-02
MO Center= 2.8D-01, 3.1D-01, -4.1D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.043842 1 Zn s 169 -6.995549 3 S s
132 -6.098361 2 S s 25 4.496935 1 Zn py
170 3.236745 3 S px 133 -2.607007 2 S px
57 1.227436 1 Zn dyy 4 1.111790 1 Zn s
54 1.008133 1 Zn dxx 19 -0.815847 1 Zn py
Vector 55 Occ=0.000000D+00 E= 6.688731D-02
MO Center= -9.4D-02, 2.4D-01, 1.5D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -4.928808 3 S s 24 4.684056 1 Zn px
132 4.482244 2 S s 133 3.129403 2 S px
170 3.077234 3 S px 142 -1.374130 2 S px
125 -1.311521 2 S s 15 -1.140320 1 Zn px
134 -1.142404 2 S py 179 -1.121864 3 S px
Vector 56 Occ=0.000000D+00 E= 9.255544D-02
MO Center= 1.4D-01, -3.3D-01, -4.7D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 12.719742 1 Zn px 132 11.101130 2 S s
169 -10.328338 3 S s 55 3.579609 1 Zn dxy
125 2.691985 2 S s 171 2.594634 3 S py
134 -2.245960 2 S py 133 2.234026 2 S px
170 2.187384 3 S px 142 2.173244 2 S px
Vector 57 Occ=0.000000D+00 E= 1.005157D-01
MO Center= 2.7D-03, 5.9D-01, 2.3D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.835177 1 Zn s 169 -6.340840 3 S s
132 -4.255364 2 S s 25 3.355196 1 Zn py
162 -2.766636 3 S s 59 -2.568899 1 Zn dzz
179 2.261592 3 S px 125 -1.963326 2 S s
57 -1.830400 1 Zn dyy 142 -1.692916 2 S px
Vector 58 Occ=0.000000D+00 E= 1.417980D-01
MO Center= -2.2D-01, 2.8D-01, 3.6D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.404151 1 Zn dxx 169 -4.333466 3 S s
132 -2.022306 2 S s 57 1.792455 1 Zn dyy
59 1.654421 1 Zn dzz 180 1.445910 3 S py
24 1.411098 1 Zn px 170 1.390052 3 S px
8 1.354943 1 Zn s 133 -1.279223 2 S px
Vector 59 Occ=0.000000D+00 E= 1.660509D-01
MO Center= 2.7D-03, 3.4D-01, 9.8D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.915277 1 Zn px 7 2.316619 1 Zn s
132 2.091874 2 S s 143 -1.897073 2 S py
142 1.660822 2 S px 169 -1.564283 3 S s
180 1.495420 3 S py 125 1.437522 2 S s
54 -1.345390 1 Zn dxx 179 1.085283 3 S px
Vector 60 Occ=0.000000D+00 E= 1.753661D-01
MO Center= 1.3D-01, 5.0D-01, 2.0D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.669736 2 S pz 135 -1.272711 2 S pz
181 -1.169576 3 S pz 192 -0.829070 3 S dyz
172 0.766885 3 S pz 141 -0.558187 2 S pz
190 0.455999 3 S dxz 155 0.452650 2 S dyz
178 0.393712 3 S pz 153 0.375661 2 S dxz
Vector 61 Occ=0.000000D+00 E= 1.796828D-01
MO Center= 1.4D+00, 5.4D-02, 2.7D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.499504 1 Zn s 54 -1.919280 1 Zn dxx
179 -1.638524 3 S px 132 1.362740 2 S s
170 1.299827 3 S px 59 -1.226226 1 Zn dzz
57 -1.116676 1 Zn dyy 171 -1.008505 3 S py
180 0.943406 3 S py 142 0.900083 2 S px
Vector 62 Occ=0.000000D+00 E= 1.797664D-01
MO Center= -4.2D-01, 3.6D-01, -3.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.895747 2 S pz 135 -1.622971 2 S pz
181 -0.845947 3 S pz 192 0.703542 3 S dyz
172 0.678410 3 S pz 153 -0.627080 2 S dxz
141 -0.605930 2 S pz 190 -0.467009 3 S dxz
178 0.305783 3 S pz 50 0.246622 1 Zn dxz
Vector 63 Occ=0.000000D+00 E= 1.863771D-01
MO Center= -9.0D-01, -4.3D-01, -1.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.865852 1 Zn s 54 -3.654074 1 Zn dxx
57 -2.673182 1 Zn dyy 59 -2.531542 1 Zn dzz
179 -2.042600 3 S px 142 1.999116 2 S px
169 1.994846 3 S s 8 -1.757724 1 Zn s
133 -1.311362 2 S px 162 1.277814 3 S s
Vector 64 Occ=0.000000D+00 E= 1.986528D-01
MO Center= 9.7D-01, 4.3D-01, 4.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.470947 3 S pz 172 -2.236347 3 S pz
144 1.416053 2 S pz 135 -1.391077 2 S pz
29 0.804903 1 Zn pz 178 -0.746364 3 S pz
190 0.508660 3 S dxz 155 0.447921 2 S dyz
141 -0.410002 2 S pz 153 -0.230423 2 S dxz
Vector 65 Occ=0.000000D+00 E= 2.064292D-01
MO Center= 1.6D-01, 7.1D-01, -3.0D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.385254 1 Zn s 132 -3.195863 2 S s
133 -2.630577 2 S px 180 -2.157908 3 S py
142 1.964560 2 S px 57 -1.923877 1 Zn dyy
125 1.903933 2 S s 59 -1.888805 1 Zn dzz
54 -1.818425 1 Zn dxx 171 1.778037 3 S py
Vector 66 Occ=0.000000D+00 E= 2.101127D-01
MO Center= -3.1D-01, 6.5D-01, 1.9D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.786223 1 Zn s 169 -2.997343 3 S s
170 2.519613 3 S px 57 -2.035533 1 Zn dyy
143 -2.024910 2 S py 162 1.995190 3 S s
54 -1.955515 1 Zn dxx 179 -1.950192 3 S px
59 -1.835041 1 Zn dzz 134 1.688641 2 S py
Vector 67 Occ=0.000000D+00 E= 2.169421D-01
MO Center= -7.0D-01, 2.8D-01, -2.0D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.185830 2 S dyz 181 -0.828747 3 S pz
192 0.753237 3 S dyz 172 0.733718 3 S pz
144 -0.669482 2 S pz 135 0.656777 2 S pz
58 -0.490319 1 Zn dyz 178 0.281524 3 S pz
149 0.263272 2 S dyz 29 -0.255151 1 Zn pz
Vector 68 Occ=0.000000D+00 E= 2.481807D-01
MO Center= -2.8D-01, 8.5D-02, 1.1D-06, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.923841 1 Zn s 132 -5.086045 2 S s
169 -4.808319 3 S s 25 2.078316 1 Zn py
170 1.987465 3 S px 133 -1.607096 2 S px
59 -1.433644 1 Zn dzz 162 1.095552 3 S s
125 0.888396 2 S s 134 0.860601 2 S py
Vector 69 Occ=0.000000D+00 E= 2.740204D-01
MO Center= -2.8D-01, -4.4D-04, -7.9D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.747504 2 S s 132 -4.375086 2 S s
169 3.458582 3 S s 162 -3.211126 3 S s
7 1.615610 1 Zn s 24 -1.593168 1 Zn px
179 -1.494325 3 S px 124 -1.416656 2 S s
27 -1.265664 1 Zn px 151 -1.245717 2 S dxx
Vector 70 Occ=0.000000D+00 E= 2.910604D-01
MO Center= 3.0D-01, 6.2D-02, 3.2D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.444985 1 Zn s 169 -5.080072 3 S s
162 4.971669 3 S s 125 4.103491 2 S s
132 -3.141321 2 S s 57 -2.447268 1 Zn dyy
54 -2.276813 1 Zn dxx 59 -2.176025 1 Zn dzz
161 -1.380244 3 S s 170 1.258511 3 S px
Vector 71 Occ=0.000000D+00 E= 2.924351D-01
MO Center= -4.3D-01, 3.0D-01, -3.3D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.290328 2 S pz 153 1.164627 2 S dxz
58 -0.954344 1 Zn dyz 181 0.839476 3 S pz
190 -0.832053 3 S dxz 135 -0.623436 2 S pz
56 0.589744 1 Zn dxz 172 -0.519332 3 S pz
52 0.390154 1 Zn dyz 17 -0.354883 1 Zn pz
Vector 72 Occ=0.000000D+00 E= 3.255120D-01
MO Center= 4.2D-01, 1.6D-02, 9.3D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.738376 1 Zn dxz 181 -1.409970 3 S pz
144 0.964244 2 S pz 50 -0.947226 1 Zn dxz
190 0.905895 3 S dxz 155 -0.697088 2 S dyz
192 0.688023 3 S dyz 153 0.486026 2 S dxz
32 0.447281 1 Zn dxz 172 0.443653 3 S pz
Vector 73 Occ=0.000000D+00 E= 3.488159D-01
MO Center= 1.7D-01, -1.4D-02, -5.9D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 7.235506 1 Zn px 132 5.236416 2 S s
169 -4.933775 3 S s 55 4.322873 1 Zn dxy
162 -3.260542 3 S s 125 2.818187 2 S s
133 1.565219 2 S px 170 1.395476 3 S px
171 1.375024 3 S py 134 -1.240345 2 S py
Vector 74 Occ=0.000000D+00 E= 3.969918D-01
MO Center= -1.4D-01, -7.8D-02, -8.9D-07, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.256378 1 Zn dxx 162 -3.933886 3 S s
125 -3.492140 2 S s 143 1.702859 2 S py
180 1.644938 3 S py 169 -1.617578 3 S s
7 1.231841 1 Zn s 188 0.894970 3 S dxx
151 0.862840 2 S dxx 25 0.789904 1 Zn py
Vector 75 Occ=0.000000D+00 E= 4.717537D-01
MO Center= -4.0D-01, 4.8D-01, 4.5D-07, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.873288 2 S s 162 6.158145 3 S s
4 4.788802 1 Zn s 5 3.977944 1 Zn s
142 2.954115 2 S px 59 2.385876 1 Zn dzz
179 -2.212371 3 S px 7 -2.147880 1 Zn s
124 -1.974459 2 S s 57 1.916696 1 Zn dyy
Vector 76 Occ=0.000000D+00 E= 4.945675D-01
MO Center= 4.0D-01, -1.2D-01, -7.1D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.210036 3 S s 125 -5.202753 2 S s
24 -3.783761 1 Zn px 55 -3.525601 1 Zn dxy
179 -2.958604 3 S px 142 -2.234814 2 S px
15 -2.197299 1 Zn px 169 2.086187 3 S s
132 -1.809208 2 S s 18 -1.771592 1 Zn px
Vector 77 Occ=0.000000D+00 E= 5.198662D-01
MO Center= 3.4D-03, -3.0D-01, -5.2D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.729315 1 Zn dyz 58 -1.592023 1 Zn dyz
34 -1.347855 1 Zn dyz 40 0.653861 1 Zn dyz
135 0.345027 2 S pz 172 0.338937 3 S pz
116 0.272377 1 Zn gyyyz 118 0.271978 1 Zn gyzzz
109 0.269747 1 Zn gxxyz 153 -0.247245 2 S dxz
Vector 78 Occ=0.000000D+00 E= 5.360287D-01
MO Center= 3.4D-03, -2.3D-01, -3.0D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.170564 1 Zn s 169 -2.338530 3 S s
132 -2.041899 2 S s 51 -1.360144 1 Zn dyy
53 1.302218 1 Zn dzz 59 -1.273214 1 Zn dzz
25 1.154908 1 Zn py 162 -0.984329 3 S s
54 0.861935 1 Zn dxx 33 0.807028 1 Zn dyy
Vector 79 Occ=0.000000D+00 E= 5.910255D-01
MO Center= 4.5D-02, -3.0D-01, 1.9D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.818497 1 Zn dxz 56 -1.466850 1 Zn dxz
32 -1.322075 1 Zn dxz 38 0.640820 1 Zn dxz
190 0.612467 3 S dxz 153 0.539448 2 S dxz
114 0.267497 1 Zn gxzzz 112 0.265098 1 Zn gxyyz
107 0.260257 1 Zn gxxxz 192 0.258414 3 S dyz
Vector 80 Occ=0.000000D+00 E= 6.084789D-01
MO Center= -2.3D-02, -3.2D-01, 4.0D-08, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.686766 1 Zn s 5 -9.332617 1 Zn s
54 -8.679872 1 Zn dxx 4 -8.168847 1 Zn s
57 -7.822701 1 Zn dyy 59 -7.610994 1 Zn dzz
162 3.522905 3 S s 125 3.245406 2 S s
3 -3.101319 1 Zn s 6 -2.054074 1 Zn s
Vector 81 Occ=0.000000D+00 E= 7.482781D-01
MO Center= -3.6D-03, 1.0D-01, -8.5D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.783961 1 Zn px 169 -3.797069 3 S s
49 -3.354577 1 Zn dxy 132 3.016101 2 S s
55 1.969542 1 Zn dxy 162 1.852541 3 S s
7 1.632662 1 Zn s 15 -1.551848 1 Zn px
170 1.539687 3 S px 31 1.347212 1 Zn dxy
Vector 82 Occ=0.000000D+00 E= 7.530553D-01
MO Center= 9.5D-03, -3.8D-01, 2.0D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.549155 1 Zn pz 82 -1.552698 1 Zn fxxz
87 -1.409270 1 Zn fyyz 89 -1.376757 1 Zn fzzz
26 -1.353777 1 Zn pz 20 0.968625 1 Zn pz
14 0.875055 1 Zn pz 23 -0.352443 1 Zn pz
172 0.324863 3 S pz 135 0.313142 2 S pz
Vector 83 Occ=0.000000D+00 E= 7.632840D-01
MO Center= -2.2D-02, -3.3D-01, -2.3D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.187293 1 Zn s 132 -3.129827 2 S s
169 -2.925662 3 S s 25 2.278727 1 Zn py
48 -1.934117 1 Zn dxx 59 -1.807585 1 Zn dzz
16 -1.757458 1 Zn py 125 1.752575 2 S s
162 1.652996 3 S s 170 1.565929 3 S px
Vector 84 Occ=0.000000D+00 E= 7.862826D-01
MO Center= 6.2D-02, -4.0D-01, 1.4D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.014509 1 Zn px 15 -2.561269 1 Zn px
169 -2.355643 3 S s 132 2.058310 2 S s
80 1.844645 1 Zn fxxx 18 -1.805445 1 Zn px
83 1.804957 1 Zn fxyy 85 1.671155 1 Zn fxzz
12 -1.374070 1 Zn px 54 1.182870 1 Zn dxx
Vector 85 Occ=0.000000D+00 E= 8.185310D-01
MO Center= 6.2D-02, -5.7D-01, 1.6D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.597866 1 Zn dxx 4 3.529471 1 Zn s
5 3.400165 1 Zn s 132 -2.415167 2 S s
169 -2.074877 3 S s 48 -1.987224 1 Zn dxx
7 1.940324 1 Zn s 57 1.785375 1 Zn dyy
59 1.528854 1 Zn dzz 35 -1.157163 1 Zn dzz
Vector 86 Occ=0.000000D+00 E= 1.273306D+00
MO Center= -1.6D+00, 3.4D-01, -1.2D-07, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.087608 2 S s 151 -3.625843 2 S dxx
154 -3.565885 2 S dyy 156 -3.548938 2 S dzz
162 -2.117033 3 S s 132 -1.970081 2 S s
7 1.642532 1 Zn s 4 1.463681 1 Zn s
123 -1.457693 2 S s 142 1.085784 2 S px
Vector 87 Occ=0.000000D+00 E= 1.283333D+00
MO Center= 1.6D+00, 3.9D-01, 1.2D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.539745 3 S s 188 -3.720206 3 S dxx
191 -3.640461 3 S dyy 193 -3.588790 3 S dzz
125 3.322713 2 S s 7 2.654254 1 Zn s
4 2.590572 1 Zn s 169 -2.167627 3 S s
160 -1.460387 3 S s 5 1.351877 1 Zn s
Vector 88 Occ=0.000000D+00 E= 1.352079D+00
MO Center= 2.0D-01, 4.9D-02, -8.7D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.738197 1 Zn fxyy 177 0.932962 3 S py
180 -0.923226 3 S py 174 -0.878854 3 S py
125 0.872789 2 S s 140 -0.764647 2 S py
137 0.734233 2 S py 143 0.723647 2 S py
85 -0.719212 1 Zn fxzz 55 0.680156 1 Zn dxy
Vector 89 Occ=0.000000D+00 E= 1.355914D+00
MO Center= -8.4D-01, -1.6D-02, 8.9D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.850061 1 Zn fxyz 82 -1.282676 1 Zn fxxz
141 -1.201756 2 S pz 144 1.192346 2 S pz
138 1.117425 2 S pz 135 -0.716340 2 S pz
89 0.452374 1 Zn fzzz 87 0.412672 1 Zn fyyz
147 0.321770 2 S dxz 56 0.265525 1 Zn dxz
Vector 90 Occ=0.000000D+00 E= 1.369160D+00
MO Center= 8.1D-01, -5.2D-02, -1.7D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.525074 1 Zn fxyz 181 -1.136005 3 S pz
178 1.125430 3 S pz 175 -1.058565 3 S pz
82 0.979169 1 Zn fxxz 172 0.660087 3 S pz
87 -0.498920 1 Zn fyyz 56 0.357643 1 Zn dxz
184 0.311355 3 S dxz 89 -0.289664 1 Zn fzzz
Vector 91 Occ=0.000000D+00 E= 1.378049D+00
MO Center= 2.7D-02, -3.6D-01, -1.6D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.438460 1 Zn fyyz 89 -0.792516 1 Zn fzzz
84 0.189324 1 Zn fxyz 88 -0.187801 1 Zn fyzz
82 -0.180874 1 Zn fxxz 77 -0.172281 1 Zn fyyz
181 -0.171935 3 S pz 178 0.169101 3 S pz
175 -0.157896 3 S pz 172 0.105057 3 S pz
Vector 92 Occ=0.000000D+00 E= 1.378049D+00
MO Center= 4.4D-03, -3.5D-01, 1.6D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.378604 1 Zn fyzz 86 -0.839910 1 Zn fyyy
162 -0.262147 3 S s 143 0.236719 2 S py
180 0.209087 3 S py 140 -0.199000 2 S py
87 0.192519 1 Zn fyyz 137 0.179595 2 S py
177 -0.168357 3 S py 78 -0.159973 1 Zn fyzz
Vector 93 Occ=0.000000D+00 E= 1.422846D+00
MO Center= -2.6D-01, 1.7D-01, -3.3D-07, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.162235 1 Zn s 7 -3.893697 1 Zn s
5 3.070069 1 Zn s 162 -2.725175 3 S s
125 -2.471796 2 S s 54 2.267801 1 Zn dxx
59 2.068498 1 Zn dzz 57 1.922204 1 Zn dyy
3 1.872304 1 Zn s 132 1.517001 2 S s
Vector 94 Occ=0.000000D+00 E= 1.468817D+00
MO Center= -3.4D-01, 1.1D-01, 1.6D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.922864 1 Zn fxzz 140 -1.079560 2 S py
169 1.077696 3 S s 137 0.999272 2 S py
143 0.933287 2 S py 24 -0.850945 1 Zn px
7 -0.800422 1 Zn s 179 -0.798963 3 S px
173 -0.684675 3 S px 132 -0.664921 2 S s
Vector 95 Occ=0.000000D+00 E= 1.498385D+00
MO Center= 4.7D-01, 2.5D-01, 7.8D-07, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.940780 1 Zn s 5 4.125945 1 Zn s
3 2.544165 1 Zn s 57 2.546165 1 Zn dyy
59 2.533840 1 Zn dzz 48 2.500095 1 Zn dxx
54 2.393547 1 Zn dxx 7 -2.352388 1 Zn s
51 1.735348 1 Zn dyy 53 1.710689 1 Zn dzz
Vector 96 Occ=0.000000D+00 E= 1.518343D+00
MO Center= -4.5D-01, 2.2D-01, 4.3D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.273918 1 Zn fxyz 141 1.368333 2 S pz
138 -1.183061 2 S pz 144 -1.000482 2 S pz
178 -1.002600 3 S pz 175 0.874916 3 S pz
181 0.711327 3 S pz 135 0.575768 2 S pz
172 -0.391259 3 S pz 147 0.302136 2 S dxz
Vector 97 Occ=0.000000D+00 E= 1.575155D+00
MO Center= 4.8D-01, 1.5D-01, 4.7D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.603852 1 Zn fxxz 178 -1.347786 3 S pz
175 1.131832 3 S pz 181 1.045026 3 S pz
141 -0.911184 2 S pz 138 0.760042 2 S pz
144 0.740490 2 S pz 172 -0.656366 3 S pz
89 -0.557261 1 Zn fzzz 135 -0.481633 2 S pz
Vector 98 Occ=0.000000D+00 E= 1.585716D+00
MO Center= -1.9D-01, 1.6D-01, -8.2D-07, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.590527 1 Zn s 5 2.613775 1 Zn s
7 -1.918395 1 Zn s 54 1.781268 1 Zn dxx
57 1.704181 1 Zn dyy 59 1.687064 1 Zn dzz
83 1.595833 1 Zn fxyy 3 1.545777 1 Zn s
48 1.196900 1 Zn dxx 51 1.169985 1 Zn dyy
Vector 99 Occ=0.000000D+00 E= 1.607557D+00
MO Center= 1.6D-01, -2.2D-01, -4.3D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 13.961890 1 Zn s 5 10.202976 1 Zn s
7 -7.906889 1 Zn s 54 7.151909 1 Zn dxx
57 6.727504 1 Zn dyy 59 6.658133 1 Zn dzz
3 6.058902 1 Zn s 48 4.627869 1 Zn dxx
51 4.596111 1 Zn dyy 53 4.586394 1 Zn dzz
Vector 100 Occ=0.000000D+00 E= 1.845834D+00
MO Center= -6.7D-01, 8.5D-02, -3.8D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.956575 1 Zn fxzz 139 -1.491409 2 S px
15 -1.016425 1 Zn px 125 0.982900 2 S s
176 -0.872342 3 S px 4 0.865633 1 Zn s
136 0.828327 2 S px 83 0.798954 1 Zn fxyy
151 -0.784728 2 S dxx 154 -0.779104 2 S dyy
Vector 101 Occ=0.000000D+00 E= 1.874059D+00
MO Center= 8.9D-01, 2.2D-01, -2.5D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.333182 1 Zn s 48 1.497584 1 Zn dxx
81 1.414197 1 Zn fxxy 5 1.238138 1 Zn s
176 1.193870 3 S px 3 1.056738 1 Zn s
54 0.933753 1 Zn dxx 51 0.924512 1 Zn dyy
7 0.902356 1 Zn s 53 0.880051 1 Zn dzz
Vector 102 Occ=0.000000D+00 E= 1.880116D+00
MO Center= -6.0D-01, 4.3D-01, 1.6D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.408180 2 S dyz 186 -1.027179 3 S dyz
155 -0.891723 2 S dyz 192 0.646531 3 S dyz
147 0.600329 2 S dxz 84 -0.578621 1 Zn fxyz
184 0.468543 3 S dxz 153 -0.378598 2 S dxz
190 -0.300291 3 S dxz 56 0.151459 1 Zn dxz
Vector 103 Occ=0.000000D+00 E= 1.889742D+00
MO Center= -1.6D+00, 4.1D-01, 2.8D-07, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.928130 2 S dzz 162 0.777049 3 S s
148 -0.745388 2 S dyy 146 -0.603265 2 S dxy
156 -0.583211 2 S dzz 176 -0.516521 3 S px
55 -0.499194 1 Zn dxy 154 0.498877 2 S dyy
4 -0.487457 1 Zn s 83 0.485434 1 Zn fxyy
Vector 104 Occ=0.000000D+00 E= 1.895947D+00
MO Center= 5.9D-01, 3.9D-01, -1.0D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.429397 3 S dyz 149 1.072948 2 S dyz
192 -0.928579 3 S dyz 155 -0.700131 2 S dyz
184 -0.552382 3 S dxz 147 0.370373 2 S dxz
190 0.356058 3 S dxz 82 -0.269030 1 Zn fxxz
87 0.257885 1 Zn fyyz 153 -0.236941 2 S dxz
Vector 105 Occ=0.000000D+00 E= 1.908916D+00
MO Center= 1.4D+00, 3.1D-01, 7.4D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.516235 2 S s 162 1.194057 3 S s
193 -1.064716 3 S dzz 81 1.043338 1 Zn fxxy
7 1.018773 1 Zn s 176 0.941601 3 S px
4 0.792984 1 Zn s 185 -0.717423 3 S dyy
187 0.715353 3 S dzz 48 0.677768 1 Zn dxx
Vector 106 Occ=0.000000D+00 E= 2.023225D+00
MO Center= -1.7D+00, 3.5D-01, -9.0D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.700221 2 S dxz 153 -1.407759 2 S dxz
82 0.721346 1 Zn fxxz 149 -0.652452 2 S dyz
84 -0.588184 1 Zn fxyz 155 0.540525 2 S dyz
184 -0.387670 3 S dxz 89 -0.366345 1 Zn fzzz
56 -0.331595 1 Zn dxz 190 0.306606 3 S dxz
Vector 107 Occ=0.000000D+00 E= 2.039814D+00
MO Center= -1.4D+00, 3.3D-01, 3.1D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.267520 2 S dxy 152 -1.113340 2 S dxy
24 -0.946681 1 Zn px 162 0.939833 3 S s
83 -0.879726 1 Zn fxyy 55 -0.767027 1 Zn dxy
132 -0.661092 2 S s 169 0.660942 3 S s
148 -0.613724 2 S dyy 154 0.575964 2 S dyy
Vector 108 Occ=0.000000D+00 E= 2.045391D+00
MO Center= 1.4D+00, 3.7D-01, 1.0D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.325779 3 S dxy 189 -1.217840 3 S dxy
125 -1.106510 2 S s 54 0.630568 1 Zn dxx
185 0.618088 3 S dyy 146 -0.589267 2 S dxy
48 0.582983 1 Zn dxx 152 0.581231 2 S dxy
182 -0.557043 3 S dxx 162 -0.553990 3 S s
Vector 109 Occ=0.000000D+00 E= 2.055117D+00
MO Center= 1.7D+00, 3.6D-01, -9.9D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.693632 3 S dxz 190 -1.446138 3 S dxz
84 -0.928620 1 Zn fxyz 186 0.724735 3 S dyz
192 -0.614421 3 S dyz 50 -0.519712 1 Zn dxz
82 -0.457918 1 Zn fxxz 56 -0.442324 1 Zn dxz
147 0.354712 2 S dxz 32 0.347195 1 Zn dxz
Vector 110 Occ=0.000000D+00 E= 2.097075D+00
MO Center= 9.7D-03, -3.4D-01, -8.4D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.704588 1 Zn dyz 34 -3.957397 1 Zn dyz
52 2.446756 1 Zn dyz 118 1.517858 1 Zn gyzzz
109 1.508232 1 Zn gxxyz 116 1.515639 1 Zn gyyyz
46 -1.378554 1 Zn dyz 58 -0.851691 1 Zn dyz
94 0.216093 1 Zn gxxyz 101 0.214437 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.104582D+00
MO Center= 1.8D-02, -3.3D-01, -3.8D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.537382 1 Zn dyy 33 -2.146365 1 Zn dyy
41 -2.133282 1 Zn dzz 35 1.785506 1 Zn dzz
7 -1.440011 1 Zn s 51 1.355742 1 Zn dyy
53 -1.101714 1 Zn dzz 115 0.818511 1 Zn gyyyy
110 -0.812039 1 Zn gxxzz 169 0.774440 3 S s
Vector 112 Occ=0.000000D+00 E= 2.150745D+00
MO Center= 1.7D-02, -4.0D-01, 6.4D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.846047 1 Zn dxz 32 -4.112998 1 Zn dxz
50 2.751362 1 Zn dxz 114 1.559794 1 Zn gxzzz
107 1.544894 1 Zn gxxxz 112 1.549725 1 Zn gxyyz
44 -1.422534 1 Zn dxz 56 -1.122732 1 Zn dxz
84 0.269399 1 Zn fxyz 153 0.228701 2 S dxz
Vector 113 Occ=0.000000D+00 E= 2.222956D+00
MO Center= 1.6D-01, -1.7D-01, -1.1D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 -2.671046 1 Zn dxx 4 2.640517 1 Zn s
37 -2.595562 1 Zn dxy 49 -2.344035 1 Zn dxy
31 2.278219 1 Zn dxy 169 -2.201640 3 S s
5 2.172675 1 Zn s 176 -2.046699 3 S px
24 1.641944 1 Zn px 81 -1.573029 1 Zn fxxy
Vector 114 Occ=0.000000D+00 E= 2.235143D+00
MO Center= -1.5D-01, -2.3D-01, -4.1D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.953932 1 Zn dxy 31 -3.481156 1 Zn dxy
49 3.417547 1 Zn dxy 24 -2.393826 1 Zn px
132 -2.343406 2 S s 139 1.829840 2 S px
48 -1.730533 1 Zn dxx 4 1.614855 1 Zn s
85 -1.562232 1 Zn fxzz 15 1.469837 1 Zn px
Vector 115 Occ=0.000000D+00 E= 2.351802D+00
MO Center= -3.8D-01, 1.8D-01, -5.5D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.438492 2 S s 162 -1.856262 3 S s
37 -1.822635 1 Zn dxy 15 1.709266 1 Zn px
31 1.484109 1 Zn dxy 55 1.429868 1 Zn dxy
85 -1.388239 1 Zn fxzz 18 1.328072 1 Zn px
132 1.241759 2 S s 24 1.200156 1 Zn px
Vector 116 Occ=0.000000D+00 E= 2.387818D+00
MO Center= 4.2D-01, -1.3D-01, 4.3D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.415339 1 Zn s 36 -2.292539 1 Zn dxx
162 -2.189137 3 S s 30 2.137683 1 Zn dxx
169 -1.897857 3 S s 132 -1.536493 2 S s
125 -1.400043 2 S s 41 1.375621 1 Zn dzz
54 1.346706 1 Zn dxx 48 -1.278188 1 Zn dxx
Vector 117 Occ=0.000000D+00 E= 3.577183D+00
MO Center= -2.7D-01, 3.9D-01, 2.0D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.846655 2 S s 125 5.412122 2 S s
161 -5.112608 3 S s 162 -4.674242 3 S s
151 -2.703777 2 S dxx 154 -2.581700 2 S dyy
156 -2.569024 2 S dzz 188 2.365810 3 S dxx
123 -2.323715 2 S s 191 2.247836 3 S dyy
Vector 118 Occ=0.000000D+00 E= 3.620105D+00
MO Center= 2.4D-01, 4.1D-01, -2.8D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.370422 3 S s 125 5.644277 2 S s
161 5.666518 3 S s 124 5.013268 2 S s
7 3.405784 1 Zn s 193 -2.765253 3 S dzz
191 -2.748553 3 S dyy 188 -2.724099 3 S dxx
156 -2.457109 2 S dzz 154 -2.435775 2 S dyy
Vector 119 Occ=0.000000D+00 E= 3.736750D+00
MO Center= 1.2D-02, -3.8D-01, -6.4D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.459427 1 Zn fxxz 77 1.424440 1 Zn fyyz
79 1.411190 1 Zn fzzz 14 -1.222237 1 Zn pz
87 -0.933643 1 Zn fyyz 89 -0.932899 1 Zn fzzz
82 -0.920534 1 Zn fxxz 17 0.538235 1 Zn pz
26 -0.492938 1 Zn pz 23 -0.399045 1 Zn pz
Vector 120 Occ=0.000000D+00 E= 3.780343D+00
MO Center= 9.1D-03, -3.7D-01, -5.9D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.081942 1 Zn s 76 -1.437581 1 Zn fyyy
78 -1.429327 1 Zn fyzz 71 -1.339573 1 Zn fxxy
13 1.187836 1 Zn py 81 1.133916 1 Zn fxxy
125 1.094342 2 S s 162 1.055587 3 S s
86 0.960001 1 Zn fyyy 88 0.949402 1 Zn fyzz
Vector 121 Occ=0.000000D+00 E= 3.906122D+00
MO Center= 3.2D-02, -3.3D-01, -1.8D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.561626 1 Zn fxzz 73 1.439492 1 Zn fxyy
70 1.337023 1 Zn fxxx 12 -1.235947 1 Zn px
80 -1.063165 1 Zn fxxx 83 -0.951116 1 Zn fxyy
161 0.935184 3 S s 85 -0.847327 1 Zn fxzz
124 -0.658116 2 S s 49 -0.513427 1 Zn dxy
Vector 122 Occ=0.000000D+00 E= 4.189497D+00
MO Center= 1.0D-02, -4.1D-01, 6.0D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.499141 1 Zn s 3 14.575359 1 Zn s
48 11.138093 1 Zn dxx 51 11.007447 1 Zn dyy
53 10.980393 1 Zn dzz 6 -10.534126 1 Zn s
5 9.360555 1 Zn s 7 -6.331046 1 Zn s
54 6.142456 1 Zn dxx 57 6.154738 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665179D+00
MO Center= 1.2D-02, -3.8D-01, -1.3D-08, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.906581 1 Zn fyyz 87 -1.604827 1 Zn fyyz
79 -0.840733 1 Zn fzzz 89 0.470551 1 Zn fzzz
72 -0.394070 1 Zn fxxz 82 0.222050 1 Zn fxxz
67 0.162350 1 Zn fyyz 69 -0.047154 1 Zn fzzz
20 -0.036373 1 Zn pz 192 0.035851 3 S dyz
Vector 124 Occ=0.000000D+00 E= 4.666449D+00
MO Center= 1.2D-02, -3.7D-01, -1.3D-08, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.796595 1 Zn fyzz 88 -1.551528 1 Zn fyzz
76 -0.979508 1 Zn fyyy 86 0.542678 1 Zn fyyy
71 0.168553 1 Zn fxxy 68 0.156501 1 Zn fyzz
81 -0.097789 1 Zn fxxy 66 -0.054672 1 Zn fyyy
189 0.043009 3 S dxy 152 -0.042730 2 S dxy
Vector 125 Occ=0.000000D+00 E= 4.714281D+00
MO Center= 9.3D-03, -3.6D-01, -1.8D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.654257 1 Zn fxyz 84 -2.716573 1 Zn fxyz
64 0.262499 1 Zn fxyz 153 -0.188061 2 S dxz
72 -0.174491 1 Zn fxxz 190 -0.173123 3 S dxz
56 -0.144822 1 Zn dxz 50 -0.111303 1 Zn dxz
82 0.098115 1 Zn fxxz 141 -0.077497 2 S pz
Vector 126 Occ=0.000000D+00 E= 4.739192D+00
MO Center= 1.2D-02, -3.5D-01, -3.1D-08, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.759695 1 Zn fxyy 75 -1.764239 1 Zn fxzz
83 -1.563803 1 Zn fxyy 85 1.164289 1 Zn fxzz
24 -0.438734 1 Zn px 55 -0.379992 1 Zn dxy
169 0.333936 3 S s 125 -0.329868 2 S s
162 0.329013 3 S s 132 -0.320957 2 S s
Vector 127 Occ=0.000000D+00 E= 4.759497D+00
MO Center= 1.5D-02, -3.7D-01, 4.7D-08, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.923429 1 Zn fxxz 82 -1.721431 1 Zn fxxz
79 -0.875660 1 Zn fzzz 89 0.601439 1 Zn fzzz
77 -0.362459 1 Zn fyyz 87 0.286897 1 Zn fyyz
74 0.281127 1 Zn fxyz 190 -0.222690 3 S dxz
153 0.189791 2 S dxz 84 -0.173537 1 Zn fxyz
Vector 128 Occ=0.000000D+00 E= 4.930463D+00
MO Center= -2.4D-03, -3.9D-01, 6.2D-09, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.254405 1 Zn fxzz 85 -2.090918 1 Zn fxzz
70 -1.352999 1 Zn fxxx 83 -1.166982 1 Zn fxyy
73 1.034357 1 Zn fxyy 15 0.955444 1 Zn px
125 0.822544 2 S s 49 0.772020 1 Zn dxy
162 -0.755126 3 S s 18 0.640729 1 Zn px
Vector 129 Occ=0.000000D+00 E= 4.988067D+00
MO Center= 2.3D-02, -3.0D-01, -4.4D-08, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.116302 1 Zn fxxy 81 -2.293510 1 Zn fxxy
48 -1.819545 1 Zn dxx 4 -0.968605 1 Zn s
3 -0.906228 1 Zn s 162 0.858097 3 S s
78 -0.850940 1 Zn fyzz 88 0.832567 1 Zn fyzz
51 -0.771602 1 Zn dyy 6 0.756873 1 Zn s
Vector 130 Occ=0.000000D+00 E= 6.001785D+00
MO Center= 1.2D-02, -3.6D-01, 1.1D-08, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.328234 1 Zn dyz 40 -3.970958 1 Zn dyz
116 -3.408469 1 Zn gyyyz 118 -3.406383 1 Zn gyzzz
109 -3.368781 1 Zn gxxyz 46 1.685461 1 Zn dyz
52 -1.393685 1 Zn dyz 58 0.437931 1 Zn dyz
26 0.074579 1 Zn pz 94 -0.070684 1 Zn gxxyz
Vector 131 Occ=0.000000D+00 E= 6.007472D+00
MO Center= 1.2D-02, -3.6D-01, 6.3D-09, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.842016 1 Zn dyy 35 -2.474285 1 Zn dzz
39 -2.130150 1 Zn dyy 41 1.837440 1 Zn dzz
115 -1.824639 1 Zn gyyyy 110 1.772662 1 Zn gxxzz
108 -1.583649 1 Zn gxxyy 119 1.568606 1 Zn gzzzz
45 0.906180 1 Zn dyy 7 0.773948 1 Zn s
Vector 132 Occ=0.000000D+00 E= 6.043948D+00
MO Center= 1.2D-02, -3.8D-01, 1.3D-07, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.482193 1 Zn dxz 38 -4.124133 1 Zn dxz
114 -3.490550 1 Zn gxzzz 112 -3.465444 1 Zn gxyyz
107 -3.415640 1 Zn gxxxz 44 1.739738 1 Zn dxz
50 -1.573368 1 Zn dxz 56 0.584449 1 Zn dxz
84 -0.106759 1 Zn fxyz 74 0.087035 1 Zn fxyz
Vector 133 Occ=0.000000D+00 E= 6.107419D+00
MO Center= 1.1D-02, -3.7D-01, -8.1D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.758072 1 Zn dxy 37 -4.400163 1 Zn dxy
113 -3.643921 1 Zn gxyzz 111 -3.603243 1 Zn gxyyy
106 -3.452644 1 Zn gxxxy 49 -1.976779 1 Zn dxy
43 1.835662 1 Zn dxy 24 1.539462 1 Zn px
169 -1.268766 3 S s 132 1.161282 2 S s
Vector 134 Occ=0.000000D+00 E= 6.151365D+00
MO Center= 1.5D-02, -4.3D-01, 1.5D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.424541 1 Zn dxx 36 -2.674534 1 Zn dxx
105 -2.098270 1 Zn gxxxx 35 -2.034641 1 Zn dzz
117 1.972964 1 Zn gyyzz 7 1.921059 1 Zn s
41 1.539860 1 Zn dzz 108 -1.399168 1 Zn gxxyy
33 -1.375130 1 Zn dyy 48 -1.340591 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.079919D+00
MO Center= 1.2D-02, -3.7D-01, 1.2D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.920830 1 Zn gyyzz 115 -0.828327 1 Zn gyyyy
119 -0.742095 1 Zn gzzzz 102 -0.713927 1 Zn gyyzz
4 -0.477906 1 Zn s 108 0.409923 1 Zn gxxyy
48 -0.173645 1 Zn dxx 53 -0.174055 1 Zn dzz
51 -0.173097 1 Zn dyy 113 0.155544 1 Zn gxyzz
Vector 136 Occ=0.000000D+00 E= 7.079947D+00
MO Center= 1.2D-02, -3.7D-01, 1.1D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.339143 1 Zn gyyyz 118 -3.149419 1 Zn gyzzz
109 -0.582292 1 Zn gxxyz 101 -0.514342 1 Zn gyyyz
103 0.484309 1 Zn gyzzz 112 0.225142 1 Zn gxyyz
94 0.089247 1 Zn gxxyz 114 -0.038017 1 Zn gxzzz
107 -0.037565 1 Zn gxxxz 97 -0.034679 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.081906D+00
MO Center= 1.2D-02, -3.7D-01, 1.6D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.354557 1 Zn gxyyz 114 -1.496220 1 Zn gxzzz
97 -1.132136 1 Zn gxyyz 107 -0.956207 1 Zn gxxxz
99 0.230171 1 Zn gxzzz 92 0.147152 1 Zn gxxxz
116 -0.100439 1 Zn gyyyz 118 0.097720 1 Zn gyzzz
Vector 138 Occ=0.000000D+00 E= 7.082169D+00
MO Center= 1.2D-02, -3.7D-01, 1.4D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.436684 1 Zn gxyzz 111 -2.667152 1 Zn gxyyy
98 -0.991308 1 Zn gxyzz 106 0.514004 1 Zn gxxxy
96 0.409866 1 Zn gxyyy 117 -0.127865 1 Zn gyyzz
91 -0.079704 1 Zn gxxxy 108 0.034312 1 Zn gxxyy
Vector 139 Occ=0.000000D+00 E= 7.086989D+00
MO Center= 1.3D-02, -3.7D-01, 2.1D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.356450 1 Zn gxxyz 118 -1.458173 1 Zn gyzzz
94 -1.127200 1 Zn gxxyz 116 -0.949245 1 Zn gyyyz
107 -0.276134 1 Zn gxxxz 114 0.252216 1 Zn gxzzz
103 0.228235 1 Zn gyzzz 101 0.150015 1 Zn gyyyz
112 0.056909 1 Zn gxyyz 92 0.042001 1 Zn gxxxz
Vector 140 Occ=0.000000D+00 E= 7.089322D+00
MO Center= 1.3D-02, -3.7D-01, -6.5D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.802956 1 Zn gxxyy 110 -1.860397 1 Zn gxxzz
93 -0.710952 1 Zn gxxyy 117 -0.670440 1 Zn gyyzz
115 -0.634353 1 Zn gyyyy 105 -0.453240 1 Zn gxxxx
119 0.446520 1 Zn gzzzz 95 0.307570 1 Zn gxxzz
4 -0.245399 1 Zn s 102 0.127397 1 Zn gyyzz
Vector 141 Occ=0.000000D+00 E= 7.091599D+00
MO Center= 1.3D-02, -3.7D-01, -2.3D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.390174 1 Zn gxxxz 114 -3.078363 1 Zn gxzzz
109 0.601368 1 Zn gxxyz 112 -0.554973 1 Zn gxyyz
92 -0.509416 1 Zn gxxxz 99 0.484457 1 Zn gxzzz
118 -0.126248 1 Zn gyzzz 32 -0.106289 1 Zn dxz
97 0.096919 1 Zn gxyyz 94 -0.091899 1 Zn gxxyz
Vector 142 Occ=0.000000D+00 E= 7.110488D+00
MO Center= 1.3D-02, -3.7D-01, -4.4D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 4.421775 1 Zn gxxzz 108 1.240920 1 Zn gxxyy
105 -1.134509 1 Zn gxxxx 95 -0.713044 1 Zn gxxzz
117 -0.688714 1 Zn gyyzz 119 -0.640534 1 Zn gzzzz
48 -0.374091 1 Zn dxx 3 0.338322 1 Zn s
5 0.286988 1 Zn s 93 -0.228096 1 Zn gxxyy
Vector 143 Occ=0.000000D+00 E= 7.123885D+00
MO Center= 1.3D-02, -3.7D-01, -2.0D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.586443 1 Zn gxxxy 113 -3.450817 1 Zn gxyzz
111 -2.083891 1 Zn gxyyy 98 0.559968 1 Zn gxyzz
91 -0.512507 1 Zn gxxxy 49 0.406050 1 Zn dxy
96 0.351697 1 Zn gxyyy 31 -0.333313 1 Zn dxy
85 -0.315568 1 Zn fxzz 15 0.303857 1 Zn px
Vector 144 Occ=0.000000D+00 E= 8.043597D+00
MO Center= 1.3D-02, -4.0D-01, 6.4D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.465113 1 Zn s 3 27.296927 1 Zn s
6 -24.355384 1 Zn s 48 20.076447 1 Zn dxx
51 19.824991 1 Zn dyy 53 19.770321 1 Zn dzz
117 -17.454806 1 Zn gyyzz 108 -17.364213 1 Zn gxxyy
110 -17.431134 1 Zn gxxzz 39 -11.855103 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200086D+01
MO Center= -1.3D+00, 4.2D-01, 2.4D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.623832 2 S s 125 3.072447 2 S s
122 -2.855094 2 S s 161 -2.289430 3 S s
145 -2.147889 2 S dxx 148 -2.147464 2 S dyy
150 -2.146568 2 S dzz 123 1.611785 2 S s
151 -1.526318 2 S dxx 154 -1.530185 2 S dyy
Vector 146 Occ=0.000000D+00 E= 1.203401D+01
MO Center= 1.3D+00, 4.2D-01, -3.4D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.596598 3 S s 162 3.377560 3 S s
159 -2.855964 3 S s 124 2.252693 2 S s
182 -2.165299 3 S dxx 185 -2.159914 3 S dyy
187 -2.158164 3 S dzz 125 1.851743 2 S s
160 1.595404 3 S s 193 -1.595104 3 S dzz
Vector 147 Occ=0.000000D+00 E= 1.542541D+01
MO Center= 1.1D-02, -4.6D-01, -4.1D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.772802 1 Zn pz 23 3.210220 1 Zn pz
109 2.877920 1 Zn gxxyz 116 2.878366 1 Zn gyyyz
118 2.877977 1 Zn gyzzz 77 -2.627862 1 Zn fyyz
79 -2.614218 1 Zn fzzz 40 2.597636 1 Zn dyz
72 -2.558493 1 Zn fxxz 17 1.958233 1 Zn pz
Vector 148 Occ=0.000000D+00 E= 1.542908D+01
MO Center= 1.1D-02, -4.6D-01, -1.2D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.265543 1 Zn py 22 2.780501 1 Zn py
76 -2.271615 1 Zn fyyy 78 -2.259622 1 Zn fyzz
71 -2.209813 1 Zn fxxy 16 1.694961 1 Zn py
115 1.581718 1 Zn gyyyy 81 -1.494960 1 Zn fxxy
86 -1.478547 1 Zn fyyy 88 -1.485437 1 Zn fyzz
Vector 149 Occ=0.000000D+00 E= 1.545875D+01
MO Center= -5.4D-02, -3.6D-01, -2.5D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.958955 1 Zn gxxxz 112 2.958241 1 Zn gxyyz
114 2.957091 1 Zn gxzzz 14 2.727005 1 Zn pz
38 2.724328 1 Zn dxz 23 2.325246 1 Zn pz
72 -1.898508 1 Zn fxxz 77 -1.883131 1 Zn fyyz
79 -1.883776 1 Zn fzzz 99 -1.820869 1 Zn gxzzz
Vector 150 Occ=0.000000D+00 E= 1.546951D+01
MO Center= 7.8D-02, -2.9D-01, -1.2D-08, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.668482 1 Zn pz 23 11.655321 1 Zn pz
72 -9.508679 1 Zn fxxz 77 -9.449274 1 Zn fyyz
79 -9.441823 1 Zn fzzz 17 7.056738 1 Zn pz
82 -6.174239 1 Zn fxxz 87 -6.192030 1 Zn fyyz
89 -6.193802 1 Zn fzzz 20 4.895846 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.549309D+01
MO Center= -7.3D-02, -3.6D-01, 6.1D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.742507 1 Zn py 22 10.892439 1 Zn py
71 -8.810668 1 Zn fxxy 76 -8.838347 1 Zn fyyy
78 -8.843012 1 Zn fyzz 16 6.567981 1 Zn py
81 -5.745122 1 Zn fxxy 86 -5.748565 1 Zn fyyy
88 -5.747328 1 Zn fyzz 19 4.514415 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.550016D+01
MO Center= 9.1D-02, -3.9D-01, 1.1D-07, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.477303 1 Zn py 22 2.971819 1 Zn py
106 -2.934269 1 Zn gxxxy 111 -2.931553 1 Zn gxyyy
113 -2.930434 1 Zn gxyzz 37 -2.782092 1 Zn dxy
76 -2.413418 1 Zn fyyy 78 -2.412289 1 Zn fyzz
71 -2.399353 1 Zn fxxy 16 1.792619 1 Zn py
Vector 153 Occ=0.000000D+00 E= 1.552466D+01
MO Center= -1.1D-02, -2.9D-01, -2.2D-07, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.583782 1 Zn py 22 3.913764 1 Zn py
76 -3.263987 1 Zn fyyy 78 -3.245067 1 Zn fyzz
71 -2.843350 1 Zn fxxy 16 2.368259 1 Zn py
81 -2.175037 1 Zn fxxy 86 -2.042455 1 Zn fyyy
88 -2.049756 1 Zn fyzz 117 -1.850728 1 Zn gyyzz
Vector 154 Occ=0.000000D+00 E= 1.556046D+01
MO Center= 1.7D-02, -3.5D-01, 1.4D-07, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.123155 1 Zn px 21 12.114305 1 Zn px
75 -10.032342 1 Zn fxzz 73 -9.900945 1 Zn fxyy
70 -9.729228 1 Zn fxxx 15 7.238608 1 Zn px
80 -6.355888 1 Zn fxxx 83 -6.300445 1 Zn fxyy
85 -6.259064 1 Zn fxzz 18 4.950674 1 Zn px
Vector 155 Occ=0.000000D+00 E= 1.560611D+01
MO Center= 1.2D-02, -3.7D-01, 6.8D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.669852 1 Zn fyyz 77 -1.514497 1 Zn fyyz
69 -0.782865 1 Zn fzzz 87 0.645114 1 Zn fyyz
79 0.475741 1 Zn fzzz 62 -0.314829 1 Zn fxxz
72 0.205254 1 Zn fxxz 89 -0.171995 1 Zn fzzz
82 -0.059884 1 Zn fxxz 14 -0.033603 1 Zn pz
Vector 156 Occ=0.000000D+00 E= 1.560663D+01
MO Center= 1.2D-02, -3.7D-01, 1.0D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.569891 1 Zn fyzz 78 -1.556583 1 Zn fyzz
66 -0.902573 1 Zn fyyy 88 0.562879 1 Zn fyzz
76 0.445603 1 Zn fyyy 86 -0.259938 1 Zn fyyy
71 -0.143267 1 Zn fxxy 61 0.118934 1 Zn fxxy
13 0.104154 1 Zn py 22 0.088484 1 Zn py
Vector 157 Occ=0.000000D+00 E= 1.563221D+01
MO Center= 1.3D-02, -3.8D-01, 2.6D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.236896 1 Zn fxyz 74 -2.471901 1 Zn fxyz
84 1.058386 1 Zn fxyz 38 0.233344 1 Zn dxz
112 0.229791 1 Zn gxyyz 107 0.224424 1 Zn gxxxz
114 0.220905 1 Zn gxzzz 62 -0.214155 1 Zn fxxz
32 -0.151710 1 Zn dxz 97 -0.139700 1 Zn gxyyz
Vector 158 Occ=0.000000D+00 E= 1.564220D+01
MO Center= 3.2D-02, -3.6D-01, 1.2D-07, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.595935 1 Zn gxxyy 110 7.617379 1 Zn gxxzz
117 7.572770 1 Zn gyyzz 6 7.192946 1 Zn s
4 -4.826098 1 Zn s 30 -3.910263 1 Zn dxx
33 -3.886543 1 Zn dyy 35 -3.898816 1 Zn dzz
105 3.821046 1 Zn gxxxx 119 3.797475 1 Zn gzzzz
Vector 159 Occ=0.000000D+00 E= 1.564392D+01
MO Center= 1.4D-02, -3.9D-01, 1.7D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.458573 1 Zn fxyy 73 -1.665123 1 Zn fxyy
65 -1.553245 1 Zn fxzz 108 -1.259652 1 Zn gxxyy
110 -1.255148 1 Zn gxxzz 117 -1.228976 1 Zn gyyzz
6 -1.178454 1 Zn s 4 0.787767 1 Zn s
75 0.690536 1 Zn fxzz 30 0.655141 1 Zn dxx
Vector 160 Occ=0.000000D+00 E= 1.565504D+01
MO Center= 1.1D-02, -3.7D-01, -4.2D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.678678 1 Zn fxxz 72 -1.295703 1 Zn fxxz
82 0.857184 1 Zn fxxz 69 -0.754396 1 Zn fzzz
79 0.729207 1 Zn fzzz 77 0.487458 1 Zn fyyz
14 -0.384386 1 Zn pz 23 -0.346313 1 Zn pz
67 -0.345863 1 Zn fyyz 64 0.338155 1 Zn fxyz
Vector 161 Occ=0.000000D+00 E= 1.575404D+01
MO Center= 2.2D-02, -3.7D-01, -1.1D-08, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.613252 1 Zn px 70 -2.378900 1 Zn fxxx
65 -2.199393 1 Zn fxzz 21 2.062016 1 Zn px
85 -1.933793 1 Zn fxzz 15 1.620885 1 Zn px
83 -1.555504 1 Zn fxyy 73 -1.120228 1 Zn fxyy
18 1.102168 1 Zn px 63 -1.076630 1 Zn fxyy
Vector 162 Occ=0.000000D+00 E= 1.579240D+01
MO Center= 4.1D-03, -4.0D-01, 1.8D-08, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -2.647794 1 Zn fxxy 61 2.564981 1 Zn fxxy
13 1.471620 1 Zn py 22 1.180526 1 Zn py
88 -0.967828 1 Zn fyzz 86 -0.905504 1 Zn fyyy
16 0.852286 1 Zn py 68 -0.830905 1 Zn fyzz
48 0.685654 1 Zn dxx 66 -0.659820 1 Zn fyyy
Vector 163 Occ=0.000000D+00 E= 1.703816D+01
MO Center= -2.0D+00, 4.3D-01, 1.4D-08, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.360328 2 S pz 128 -1.196586 2 S pz
138 -0.942192 2 S pz 141 0.585944 2 S pz
144 -0.401916 2 S pz 135 0.240829 2 S pz
168 -0.213313 3 S pz 165 0.188020 3 S pz
175 0.145825 3 S pz 84 0.092222 1 Zn fxyz
Vector 164 Occ=0.000000D+00 E= 1.704033D+01
MO Center= -1.6D+00, 4.3D-01, -6.4D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.208318 2 S py 127 -1.062843 2 S py
137 -0.837852 2 S py 140 0.523967 2 S py
129 0.483276 2 S px 126 -0.425152 2 S px
143 -0.374664 2 S py 167 0.372011 3 S py
136 -0.334829 2 S px 164 -0.327435 3 S py
Vector 165 Occ=0.000000D+00 E= 1.705366D+01
MO Center= 1.6D+00, 4.2D-01, 4.2D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.228361 3 S py 164 -1.080021 3 S py
174 -0.852365 3 S py 177 0.535194 3 S py
130 -0.456465 2 S py 166 -0.424316 3 S px
127 0.401013 2 S py 163 0.372988 3 S px
180 -0.367337 3 S py 137 0.319292 2 S py
Vector 166 Occ=0.000000D+00 E= 1.707031D+01
MO Center= 2.0D+00, 4.2D-01, -4.6D-08, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.360703 3 S pz 165 -1.196559 3 S pz
175 -0.943232 3 S pz 178 0.589265 3 S pz
181 -0.410043 3 S pz 172 0.252005 3 S pz
131 0.214032 2 S pz 128 -0.187833 2 S pz
138 -0.150257 2 S pz 72 0.122148 1 Zn fxxz
Vector 167 Occ=0.000000D+00 E= 1.724868D+01
MO Center= -1.2D+00, 4.2D-01, -6.0D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.158616 2 S px 126 -1.002513 2 S px
136 -0.895190 2 S px 7 -0.805564 1 Zn s
139 0.762922 2 S px 4 0.756599 1 Zn s
5 0.531848 1 Zn s 166 -0.533197 3 S px
130 -0.473532 2 S py 163 0.462224 3 S px
Vector 168 Occ=0.000000D+00 E= 1.730341D+01
MO Center= 1.2D+00, 4.1D-01, -3.4D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.196104 3 S px 163 -1.032980 3 S px
12 0.937034 1 Zn px 173 -0.935680 3 S px
176 0.835524 3 S px 15 0.775835 1 Zn px
85 -0.654812 1 Zn fxzz 129 0.616574 2 S px
70 -0.604401 1 Zn fxxx 21 0.594176 1 Zn px
Vector 169 Occ=0.000000D+00 E= 1.934727D+01
MO Center= 1.2D-02, -3.7D-01, 2.4D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.730601 1 Zn gyyzz 117 -3.103188 1 Zn gyyzz
100 -0.995095 1 Zn gyyyy 104 -0.929240 1 Zn gzzzz
115 0.549026 1 Zn gyyyy 119 0.513545 1 Zn gzzzz
98 0.283046 1 Zn gxyzz 93 0.252510 1 Zn gxxyy
113 -0.154053 1 Zn gxyzz 95 -0.143911 1 Zn gxxzz
Vector 170 Occ=0.000000D+00 E= 1.934727D+01
MO Center= 1.2D-02, -3.7D-01, 2.1D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.892546 1 Zn gyyyz 103 -3.761779 1 Zn gyzzz
116 -2.117977 1 Zn gyyyz 118 2.047450 1 Zn gyzzz
94 -0.393466 1 Zn gxxyz 97 0.372687 1 Zn gxyyz
109 0.214301 1 Zn gxxyz 112 -0.202801 1 Zn gxyyz
92 -0.062827 1 Zn gxxxz 99 -0.061530 1 Zn gxzzz
Vector 171 Occ=0.000000D+00 E= 1.934968D+01
MO Center= 1.2D-02, -3.7D-01, 2.8D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.611971 1 Zn gxyyz 112 -4.687146 1 Zn gxyyz
99 -1.930758 1 Zn gxzzz 114 1.050257 1 Zn gxzzz
92 -0.939799 1 Zn gxxxz 107 0.510688 1 Zn gxxxz
94 -0.224881 1 Zn gxxyz 103 0.204929 1 Zn gyzzz
101 -0.130064 1 Zn gyyyz 109 0.122497 1 Zn gxxyz
Vector 172 Occ=0.000000D+00 E= 1.934979D+01
MO Center= 1.2D-02, -3.7D-01, 3.0D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.620091 1 Zn gxyzz 113 -4.145878 1 Zn gxyzz
96 -3.109483 1 Zn gxyyy 111 1.693333 1 Zn gxyyy
91 0.568590 1 Zn gxxxy 106 -0.308489 1 Zn gxxxy
102 -0.233427 1 Zn gyyzz 117 0.126871 1 Zn gyyzz
93 0.123845 1 Zn gxxyy 95 -0.069848 1 Zn gxxzz
Vector 173 Occ=0.000000D+00 E= 1.935331D+01
MO Center= 1.2D-02, -3.7D-01, 8.7D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.578468 1 Zn gxxyz 109 -4.674825 1 Zn gxxyz
103 -1.590938 1 Zn gyzzz 101 -1.263990 1 Zn gyyyz
118 0.862583 1 Zn gyzzz 116 0.684448 1 Zn gyyyz
92 -0.655883 1 Zn gxxxz 99 0.516978 1 Zn gxzzz
97 0.413253 1 Zn gxyyz 107 0.358406 1 Zn gxxxz
Vector 174 Occ=0.000000D+00 E= 1.935496D+01
MO Center= 1.2D-02, -3.7D-01, -4.0D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.553833 1 Zn gxxyy 108 -3.018081 1 Zn gxxyy
95 -2.372726 1 Zn gxxzz 110 1.305611 1 Zn gxxzz
100 -0.811457 1 Zn gyyyy 102 -0.657833 1 Zn gyyzz
90 -0.528115 1 Zn gxxxx 104 0.506830 1 Zn gzzzz
115 0.444885 1 Zn gyyyy 117 0.369534 1 Zn gyyzz
Vector 175 Occ=0.000000D+00 E= 1.935629D+01
MO Center= 1.2D-02, -3.7D-01, 4.5D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.941009 1 Zn gxxxz 99 -3.573972 1 Zn gxzzz
107 -2.158069 1 Zn gxxxz 114 1.935629 1 Zn gxzzz
94 1.368677 1 Zn gxxyz 97 -1.066122 1 Zn gxyyz
109 -0.746324 1 Zn gxxyz 112 0.569117 1 Zn gxyyz
103 -0.275913 1 Zn gyzzz 101 -0.179383 1 Zn gyyyz
Vector 176 Occ=0.000000D+00 E= 1.936740D+01
MO Center= 1.2D-02, -3.7D-01, -2.5D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.295777 1 Zn gxxzz 110 -2.891402 1 Zn gxxzz
93 1.767570 1 Zn gxxyy 90 -1.191200 1 Zn gxxxx
108 -0.963099 1 Zn gxxyy 102 -0.855384 1 Zn gyyzz
104 -0.745057 1 Zn gzzzz 105 0.667442 1 Zn gxxxx
117 0.437949 1 Zn gyyzz 119 0.391926 1 Zn gzzzz
Vector 177 Occ=0.000000D+00 E= 1.937683D+01
MO Center= 1.2D-02, -3.7D-01, -1.3D-09, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -4.161879 1 Zn gxyzz 91 4.057534 1 Zn gxxxy
96 -2.649074 1 Zn gxyyy 106 -2.257030 1 Zn gxxxy
113 2.245172 1 Zn gxyzz 111 1.416760 1 Zn gxyyy
95 -0.464335 1 Zn gxxzz 110 0.260012 1 Zn gxxzz
15 -0.197370 1 Zn px 85 0.184895 1 Zn fxzz
Vector 178 Occ=0.000000D+00 E= 3.488828D+01
MO Center= 1.2D-02, -3.7D-01, 3.3D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.071592 1 Zn pz 72 -4.076991 1 Zn fxxz
77 -4.080754 1 Zn fyyz 79 -4.081396 1 Zn fzzz
62 -3.744708 1 Zn fxxz 67 -3.743251 1 Zn fyyz
69 -3.743026 1 Zn fzzz 23 2.946066 1 Zn pz
11 1.760931 1 Zn pz 17 1.751564 1 Zn pz
Vector 179 Occ=0.000000D+00 E= 3.492178D+01
MO Center= 1.2D-02, -3.7D-01, -3.6D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.108516 1 Zn py 71 -4.133240 1 Zn fxxy
76 -4.106949 1 Zn fyyy 78 -4.106063 1 Zn fyzz
61 -3.738225 1 Zn fxxy 66 -3.746763 1 Zn fyyy
68 -3.747049 1 Zn fyzz 22 2.982563 1 Zn py
10 1.763388 1 Zn py 16 1.772158 1 Zn py
Vector 180 Occ=0.000000D+00 E= 3.501331D+01
MO Center= 1.2D-02, -3.7D-01, -1.9D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.234263 1 Zn px 70 -4.208596 1 Zn fxxx
73 -4.187945 1 Zn fxyy 75 -4.169069 1 Zn fxzz
60 -3.750931 1 Zn fxxx 63 -3.757566 1 Zn fxyy
65 -3.763787 1 Zn fxzz 21 3.065734 1 Zn px
15 1.851122 1 Zn px 9 1.772935 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134947D+01
MO Center= 1.2D-02, -3.7D-01, -1.7D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.588261 1 Zn dyz 34 -17.192418 1 Zn dyz
94 14.591801 1 Zn gxxyz 101 14.592745 1 Zn gyyyz
103 14.592858 1 Zn gyzzz 109 10.803883 1 Zn gxxyz
116 10.802619 1 Zn gyyyz 118 10.802505 1 Zn gyzzz
40 -9.554020 1 Zn dyz 52 0.305717 1 Zn dyz
Vector 182 Occ=0.000000D+00 E= 4.135108D+01
MO Center= 1.2D-02, -3.7D-01, 1.9D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.846747 1 Zn dyy 47 -10.649169 1 Zn dzz
33 -9.023306 1 Zn dyy 35 8.104463 1 Zn dzz
95 -7.642952 1 Zn gxxzz 100 7.653307 1 Zn gyyyy
93 6.889961 1 Zn gxxyy 104 -6.880483 1 Zn gzzzz
110 -5.656271 1 Zn gxxzz 115 5.668055 1 Zn gyyyy
Vector 183 Occ=0.000000D+00 E= 4.136412D+01
MO Center= 1.2D-02, -3.7D-01, 5.0D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582362 1 Zn dxz 32 -17.227785 1 Zn dxz
92 14.592528 1 Zn gxxxz 97 14.593753 1 Zn gxyyz
99 14.594813 1 Zn gxzzz 107 10.822467 1 Zn gxxxz
112 10.820801 1 Zn gxyyz 114 10.819345 1 Zn gxzzz
38 -9.523520 1 Zn dxz 50 0.338740 1 Zn dxz
Vector 184 Occ=0.000000D+00 E= 4.137955D+01
MO Center= 1.2D-02, -3.7D-01, -4.5D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.572781 1 Zn dxy 31 -17.287003 1 Zn dxy
91 14.593103 1 Zn gxxxy 96 14.597395 1 Zn gxyyy
98 14.598904 1 Zn gxyzz 106 10.854440 1 Zn gxxxy
111 10.848227 1 Zn gxyyy 113 10.846104 1 Zn gxyzz
37 -9.472832 1 Zn dxy 49 0.406158 1 Zn dxy
Vector 185 Occ=0.000000D+00 E= 4.138937D+01
MO Center= 1.2D-02, -3.7D-01, 5.9D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 12.987733 1 Zn dxx 30 -9.943990 1 Zn dxx
90 8.383194 1 Zn gxxxx 102 -8.410196 1 Zn gyyzz
47 -7.499717 1 Zn dzz 117 -6.274647 1 Zn gyyzz
105 6.236068 1 Zn gxxxx 35 5.782346 1 Zn dzz
36 -5.451729 1 Zn dxx 45 -5.448794 1 Zn dyy
Vector 186 Occ=0.000000D+00 E= 4.673520D+01
MO Center= 1.2D-02, -3.8D-01, 1.4D-12, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.972481 1 Zn gxxyy 110 27.979420 1 Zn gxxzz
117 27.981013 1 Zn gyyzz 30 -21.139070 1 Zn dxx
33 -21.146018 1 Zn dyy 35 -21.157737 1 Zn dzz
93 20.626586 1 Zn gxxyy 95 20.632277 1 Zn gxxzz
102 20.630568 1 Zn gyyzz 6 17.220691 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.429695D+01
MO Center= 1.2D-02, -3.7D-01, 1.9D-10, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.958277 1 Zn s 30 -26.445365 1 Zn dxx
33 -26.408827 1 Zn dyy 35 -26.404257 1 Zn dzz
108 25.674344 1 Zn gxxyy 110 25.669969 1 Zn gxxzz
117 25.655974 1 Zn gyyzz 3 20.826805 1 Zn s
6 20.209185 1 Zn s 5 -15.764903 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942486D+02
MO Center= -1.6D+00, 4.3D-01, 2.1D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.838448 2 S s 122 -1.637255 2 S s
120 -1.465245 2 S s 124 1.109010 2 S s
123 0.813319 2 S s 125 0.765711 2 S s
158 -0.647736 3 S s 159 0.576275 3 S s
145 -0.546888 2 S dxx 148 -0.546751 2 S dyy
Vector 189 Occ=0.000000D+00 E= 1.942901D+02
MO Center= 1.6D+00, 4.2D-01, 6.4D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.838578 3 S s 159 -1.638028 3 S s
157 -1.465281 3 S s 161 1.104091 3 S s
162 0.821666 3 S s 160 0.811093 3 S s
121 0.648036 2 S s 122 -0.577923 2 S s
182 -0.550238 3 S dxx 185 -0.549414 3 S dyy
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.022683 -0.705874 0.000000 -0.003449 -0.009309 -0.000000
2 S -3.930651 0.807739 0.000000 0.002833 0.003926 0.000000
3 S 3.907969 0.794231 0.000000 0.000615 0.005384 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 25.57 |
----------------------------------------
| WALL | 0.04 | 27.36 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -2575.56990716 -1.4D-02 0.01053 0.00629 0.26481 0.50905 66913.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.24011 -0.00124
2 Stretch 1 3 2.20393 0.00251
3 Bend 2 1 3 137.93813 -0.01053
Restricting large step in mode 1 eval= 2.4D-02 step= 4.0D-01 new= 3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.65D-06 2.33D-06 2.53D-06 4.23D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5701523636 6.86D-02 9.25D-03 63578.4
2 -2575.5721711745 8.63D-03 3.21D-03 63661.1
3 -2575.5722319965 2.96D-03 1.13D-03 63771.4
4 -2575.5722410442 1.21D-03 4.38D-04 63867.2
5 -2575.5722426199 5.05D-04 1.86D-04 63949.1
6 -2575.5722429002 2.14D-04 8.42D-05 64017.5
Total DFT energy = -2575.572242900162
One electron energy = -4080.192976518286
Coulomb energy = 1370.067703093029
Exchange-Corr. energy = -122.271985515626
Nuclear repulsion energy = 256.825016040721
Numeric. integr. density = 60.999999950393
Total iterative time = 451.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475167D+02
MO Center= 1.7D-02, -2.7D-01, -3.4D-13, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001185 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914595D+01
MO Center= -2.2D+00, 3.8D-01, -9.0D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654168 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910063D+01
MO Center= 2.2D+00, 3.7D-01, -6.7D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654162 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246336D+01
MO Center= 1.7D-02, -2.7D-01, -3.4D-10, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986516 1 Zn s 3 -0.044959 1 Zn s
4 0.033490 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744098D+01
MO Center= 1.7D-02, -2.7D-01, 5.9D-08, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998888 1 Zn pz
Vector 6 Occ=1.000000D+00 E=-3.744095D+01
MO Center= 1.7D-02, -2.7D-01, -5.9D-08, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998046 1 Zn py 9 -0.040984 1 Zn px
Vector 7 Occ=1.000000D+00 E=-3.743920D+01
MO Center= 1.7D-02, -2.7D-01, -4.2D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998025 1 Zn px 10 0.040984 1 Zn py
Vector 8 Occ=1.000000D+00 E=-8.225913D+00
MO Center= -2.2D+00, 3.8D-01, -6.7D-10, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.589156 2 S s 122 0.522387 2 S s
121 -0.320721 2 S s 120 -0.119653 2 S s
124 0.027120 2 S s
Vector 9 Occ=1.000000D+00 E=-8.181771D+00
MO Center= 2.1D+00, 3.7D-01, -9.3D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590431 3 S s 159 0.521401 3 S s
158 -0.320590 3 S s 157 -0.119616 3 S s
161 0.027145 3 S s
Vector 10 Occ=1.000000D+00 E=-6.194694D+00
MO Center= -2.2D+00, 3.8D-01, -1.2D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.656625 2 S py 127 0.351557 2 S py
129 0.261831 2 S px 126 0.140192 2 S px
137 0.055401 2 S py
Vector 11 Occ=1.000000D+00 E=-6.188447D+00
MO Center= -2.2D+00, 3.8D-01, 1.0D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707050 2 S pz 128 0.378578 2 S pz
138 0.059175 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.180895D+00
MO Center= -2.2D+00, 3.8D-01, -8.6D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.656798 2 S px 126 0.351551 2 S px
130 -0.261943 2 S py 127 -0.140196 2 S py
136 0.055543 2 S px
Vector 13 Occ=1.000000D+00 E=-6.142101D+00
MO Center= 2.2D+00, 3.7D-01, 4.1D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707397 3 S pz 165 0.378414 3 S pz
175 0.058802 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.140524D+00
MO Center= 2.2D+00, 3.7D-01, -4.0D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.663719 3 S px 163 0.354874 3 S px
167 0.244444 3 S py 164 0.130689 3 S py
173 0.056402 3 S px
Vector 15 Occ=1.000000D+00 E=-6.138250D+00
MO Center= 2.2D+00, 3.7D-01, -6.3D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.664314 3 S py 164 0.354270 3 S py
166 -0.244624 3 S px 163 -0.130465 3 S px
174 0.055718 3 S py
Vector 16 Occ=1.000000D+00 E=-5.097843D+00
MO Center= 1.6D-02, -2.7D-01, -8.4D-09, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622108 1 Zn s 4 0.315442 1 Zn s
5 -0.145907 1 Zn s 30 0.145505 1 Zn dxx
33 0.146124 1 Zn dyy 35 0.145934 1 Zn dzz
6 0.087182 1 Zn s 48 0.069582 1 Zn dxx
51 0.069188 1 Zn dyy 53 0.069127 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.489588D+00
MO Center= 1.6D-02, -2.7D-01, 1.3D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984749 1 Zn py 19 -0.026882 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.489014D+00
MO Center= 1.6D-02, -2.7D-01, -1.2D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984890 1 Zn pz 20 -0.026502 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.486369D+00
MO Center= 1.7D-02, -2.7D-01, -5.9D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985397 1 Zn px 18 -0.028013 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.660069D-01
MO Center= -2.0D+00, 3.3D-01, -2.4D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.720950 2 S s 123 -0.363829 2 S s
125 0.271847 2 S s 122 -0.222276 2 S s
30 0.107211 1 Zn dxx 121 0.103192 2 S s
31 -0.084992 1 Zn dxy 154 0.063202 2 S dyy
151 0.054842 2 S dxx 35 -0.054478 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-8.878203D-01
MO Center= 1.9D+00, 2.9D-01, -1.2D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.663519 3 S s 160 -0.342555 3 S s
162 0.285527 3 S s 159 -0.215442 3 S s
31 0.189428 1 Zn dxy 30 0.181230 1 Zn dxx
158 0.099389 3 S s 35 -0.095816 1 Zn dzz
33 -0.073431 1 Zn dyy 188 0.066668 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.685445D-01
MO Center= 1.2D-02, -2.7D-01, -6.7D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631301 1 Zn dxz 50 0.218860 1 Zn dxz
34 -0.131899 1 Zn dyz 141 -0.038009 2 S pz
44 0.033696 1 Zn dxz 178 0.028706 3 S pz
Vector 23 Occ=1.000000D+00 E=-7.684029D-01
MO Center= 7.6D-03, -2.7D-01, 9.9D-07, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.847111 1 Zn dxy 33 -0.722807 1 Zn dyy
35 0.685989 1 Zn dzz 49 0.114818 1 Zn dxy
51 -0.091216 1 Zn dyy 53 0.084150 1 Zn dzz
161 -0.043105 3 S s 124 0.036038 2 S s
30 0.034066 1 Zn dxx 139 -0.030175 2 S px
Vector 24 Occ=1.000000D+00 E=-7.679973D-01
MO Center= 1.7D-02, -2.7D-01, 7.7D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.652102 1 Zn dyz 52 0.205423 1 Zn dyz
32 0.131130 1 Zn dxz 46 0.035502 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.675289D-01
MO Center= -2.5D-02, -2.6D-01, -3.5D-07, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.304146 1 Zn dxy 33 0.562456 1 Zn dyy
30 -0.323213 1 Zn dxx 35 -0.233735 1 Zn dzz
49 0.177220 1 Zn dxy 124 0.079719 2 S s
51 0.072757 1 Zn dyy 139 -0.051882 2 S px
48 -0.045042 1 Zn dxx 123 -0.038992 2 S s
Vector 26 Occ=1.000000D+00 E=-7.626637D-01
MO Center= 1.3D-01, -2.0D-01, -1.6D-08, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.838672 1 Zn dxx 35 -0.609211 1 Zn dzz
31 0.441125 1 Zn dxy 33 -0.253059 1 Zn dyy
161 -0.180176 3 S s 48 0.112226 1 Zn dxx
160 0.091267 3 S s 53 -0.081826 1 Zn dzz
162 -0.081000 3 S s 124 -0.077774 2 S s
Vector 27 Occ=1.000000D+00 E=-5.829130D-01
MO Center= -1.1D+00, 2.1D-01, 9.4D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.439740 2 S px 4 -0.320469 1 Zn s
136 0.214563 2 S px 176 -0.164974 3 S px
3 -0.163169 1 Zn s 35 0.152546 1 Zn dzz
129 -0.149381 2 S px 125 -0.141592 2 S s
124 -0.136583 2 S s 142 0.132576 2 S px
Vector 28 Occ=1.000000D+00 E=-5.583055D-01
MO Center= -2.1D+00, 3.5D-01, 1.1D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.617927 2 S py 137 0.299793 2 S py
143 0.238190 2 S py 130 -0.203988 2 S py
31 0.125046 1 Zn dxy 127 -0.107199 2 S py
139 0.103640 2 S px 33 -0.068357 1 Zn dyy
134 -0.064279 2 S py 30 0.058144 1 Zn dxx
Vector 29 Occ=1.000000D+00 E=-5.438666D-01
MO Center= -2.0D+00, 3.5D-01, -5.7D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.622869 2 S pz 138 0.302683 2 S pz
144 0.263478 2 S pz 131 -0.205575 2 S pz
32 0.153253 1 Zn dxz 128 -0.108190 2 S pz
135 -0.078062 2 S pz 34 -0.054367 1 Zn dyz
153 0.049268 2 S dxz 178 0.049353 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.225752D-01
MO Center= 9.7D-01, 2.6D-01, 2.6D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.416105 3 S px 139 0.306079 2 S px
173 0.213131 3 S px 31 0.169776 1 Zn dxy
177 0.163758 3 S py 162 0.151586 3 S s
179 0.149434 3 S px 136 0.147707 2 S px
166 -0.146727 3 S px 4 0.135601 1 Zn s
Vector 31 Occ=1.000000D+00 E=-4.853965D-01
MO Center= 2.0D+00, 3.3D-01, 6.3D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.596798 3 S pz 175 0.292353 3 S pz
181 0.292506 3 S pz 168 -0.199188 3 S pz
32 -0.178285 1 Zn dxz 165 -0.105240 3 S pz
172 -0.079416 3 S pz 141 -0.072421 2 S pz
17 0.052117 1 Zn pz 20 0.046400 1 Zn pz
Vector 32 Occ=0.000000D+00 E=-3.878298D-01
MO Center= 2.0D+00, 2.9D-01, -1.2D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.515510 3 S py 180 0.301795 3 S py
174 0.249478 3 S py 176 -0.208209 3 S px
167 -0.173714 3 S py 31 -0.152374 1 Zn dxy
179 -0.127382 3 S px 173 -0.099826 3 S px
164 -0.092138 3 S py 16 0.079147 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.904855D-01
MO Center= -4.6D-05, -5.1D-01, -6.6D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.456157 1 Zn s 139 0.253540 2 S px
176 -0.251191 3 S px 30 -0.234971 1 Zn dxx
142 0.199109 2 S px 177 -0.188054 3 S py
179 -0.185998 3 S px 16 0.158013 1 Zn py
140 -0.150343 2 S py 124 0.147467 2 S s
Vector 34 Occ=0.000000D+00 E=-2.129678D-01
MO Center= -2.1D-02, -2.5D-01, -1.2D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.573072 1 Zn pz 17 0.391197 1 Zn pz
20 0.328750 1 Zn pz 178 -0.184938 3 S pz
141 -0.170123 2 S pz 181 -0.159778 3 S pz
144 -0.151377 2 S pz 153 0.146229 2 S dxz
190 -0.116428 3 S dxz 175 -0.088671 3 S pz
Vector 35 Occ=0.000000D+00 E=-1.876609D-01
MO Center= -3.9D-02, 2.9D-01, 1.8D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.764345 1 Zn s 25 0.685534 1 Zn py
16 0.337776 1 Zn py 19 0.268993 1 Zn py
132 -0.257456 2 S s 169 -0.245583 3 S s
54 -0.217213 1 Zn dxx 180 -0.195094 3 S py
176 0.190315 3 S px 139 -0.187387 2 S px
Vector 36 Occ=0.000000D+00 E=-1.307474D-01
MO Center= -1.5D+00, -1.2D-01, 6.8D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.209224 2 S s 7 1.127434 1 Zn s
8 -0.746402 1 Zn s 169 -0.607087 3 S s
4 -0.545815 1 Zn s 133 -0.327139 2 S px
142 -0.312379 2 S px 25 0.263523 1 Zn py
124 0.231061 2 S s 27 0.229874 1 Zn px
Vector 37 Occ=0.000000D+00 E=-1.215269D-01
MO Center= 1.0D+00, -2.2D-01, 4.2D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.679047 1 Zn px 27 0.475405 1 Zn px
8 0.450095 1 Zn s 132 0.372778 2 S s
7 -0.342452 1 Zn s 162 -0.305182 3 S s
125 0.296739 2 S s 133 0.263925 2 S px
4 0.259441 1 Zn s 169 0.241182 3 S s
Vector 38 Occ=0.000000D+00 E=-9.017761D-02
MO Center= -6.9D-01, -1.8D-02, -5.2D-06, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.813438 1 Zn py 7 -0.726008 1 Zn s
25 -0.425364 1 Zn py 134 0.405654 2 S py
132 0.331006 2 S s 169 0.319089 3 S s
54 0.245323 1 Zn dxx 170 -0.238001 3 S px
133 0.231317 2 S px 16 -0.187492 1 Zn py
Vector 39 Occ=0.000000D+00 E=-8.941080D-02
MO Center= -5.8D-01, 6.0D-02, 5.3D-06, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.828207 1 Zn pz 135 0.456440 2 S pz
26 -0.342876 1 Zn pz 17 -0.187523 1 Zn pz
172 0.165519 3 S pz 20 -0.155200 1 Zn pz
153 -0.140753 2 S dxz 141 -0.111949 2 S pz
58 -0.098100 1 Zn dyz 190 0.089454 3 S dxz
Vector 40 Occ=0.000000D+00 E=-7.003822D-02
MO Center= -1.4D+00, 6.2D-01, 2.5D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.504070 2 S px 132 1.038441 2 S s
8 -0.647971 1 Zn s 7 0.637754 1 Zn s
169 -0.586264 3 S s 24 0.577852 1 Zn px
54 -0.472599 1 Zn dxx 170 -0.459033 3 S px
59 -0.394424 1 Zn dzz 57 -0.383574 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-6.242705D-02
MO Center= 7.0D-01, 3.8D-01, -1.2D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.401101 2 S s 134 -1.324267 2 S py
24 1.269665 1 Zn px 169 -1.178246 3 S s
170 1.093587 3 S px 171 0.948379 3 S py
133 0.516669 2 S px 28 0.354347 1 Zn py
143 0.237663 2 S py 142 0.233823 2 S px
Vector 42 Occ=0.000000D+00 E=-5.872583D-02
MO Center= 9.9D-02, 3.3D-01, 3.6D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.329618 2 S pz 172 -0.973400 3 S pz
144 -0.403172 2 S pz 181 0.330459 3 S pz
29 -0.310232 1 Zn pz 141 -0.155663 2 S pz
178 0.137332 3 S pz 138 -0.091611 2 S pz
58 0.088888 1 Zn dyz 190 -0.081050 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.168071D-02
MO Center= 9.7D-02, -4.0D-01, -1.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.875004 1 Zn px 132 2.374160 2 S s
169 -1.915460 3 S s 55 -0.703850 1 Zn dxy
27 -0.679848 1 Zn px 170 0.574796 3 S px
143 -0.566439 2 S py 133 0.554981 2 S px
142 0.502010 2 S px 125 0.445090 2 S s
Vector 44 Occ=0.000000D+00 E=-4.680186D-02
MO Center= 2.1D-01, 1.6D-01, 2.8D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.116420 2 S s 7 -2.107226 1 Zn s
133 1.256244 2 S px 24 0.946331 1 Zn px
170 0.756752 3 S px 57 0.662364 1 Zn dyy
169 -0.660743 3 S s 28 -0.656628 1 Zn py
134 0.609765 2 S py 171 0.598867 3 S py
Vector 45 Occ=0.000000D+00 E=-4.492609D-02
MO Center= 9.4D-02, -1.1D-01, 5.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.379887 1 Zn dyz 172 1.123308 3 S pz
135 0.770189 2 S pz 29 -0.678083 1 Zn pz
181 -0.535014 3 S pz 144 -0.340704 2 S pz
26 -0.322497 1 Zn pz 155 0.275881 2 S dyz
192 0.153303 3 S dyz 52 -0.132020 1 Zn dyz
Vector 46 Occ=0.000000D+00 E=-4.356777D-02
MO Center= 5.1D-01, 4.7D-02, -6.2D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.785865 3 S s 7 2.682042 1 Zn s
132 2.387410 2 S s 24 1.737621 1 Zn px
170 1.631890 3 S px 8 -1.050931 1 Zn s
171 -0.829258 3 S py 57 -0.742445 1 Zn dyy
133 0.601398 2 S px 180 0.574952 3 S py
Vector 47 Occ=0.000000D+00 E=-3.727616D-02
MO Center= -4.8D-01, -5.6D-01, 1.3D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.802330 3 S s 8 2.770973 1 Zn s
7 -2.456036 1 Zn s 54 1.075114 1 Zn dxx
59 1.060153 1 Zn dzz 132 -1.023126 2 S s
170 0.931444 3 S px 24 0.850096 1 Zn px
133 0.808043 2 S px 57 0.525062 1 Zn dyy
Vector 48 Occ=0.000000D+00 E=-1.705414D-02
MO Center= 4.7D-02, -4.1D-01, 1.5D-07, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.554671 3 S pz 29 -1.358621 1 Zn pz
135 1.183651 2 S pz 58 -0.984732 1 Zn dyz
181 -0.468865 3 S pz 26 -0.395486 1 Zn pz
56 0.385956 1 Zn dxz 153 -0.271218 2 S dxz
178 -0.110107 3 S pz 190 0.105757 3 S dxz
Vector 49 Occ=0.000000D+00 E=-1.488560D-02
MO Center= 9.6D-01, -2.7D-01, -2.8D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.291581 3 S s 132 -3.408818 2 S s
24 -2.189511 1 Zn px 27 -2.138162 1 Zn px
7 2.022405 1 Zn s 8 -1.263815 1 Zn s
134 1.043802 2 S py 179 -0.757061 3 S px
162 -0.719051 3 S s 28 -0.483622 1 Zn py
Vector 50 Occ=0.000000D+00 E=-1.292046D-02
MO Center= 1.9D-01, 6.9D-01, 2.1D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.950521 1 Zn s 171 1.837708 3 S py
8 -1.650233 1 Zn s 169 -1.629988 3 S s
132 1.326563 2 S s 28 -1.263541 1 Zn py
24 0.945005 1 Zn px 134 0.900519 2 S py
57 -0.890818 1 Zn dyy 27 0.802952 1 Zn px
Vector 51 Occ=0.000000D+00 E=-7.943539D-03
MO Center= 1.2D-01, -9.9D-02, 6.1D-06, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.153758 1 Zn dxz 144 0.718508 2 S pz
181 -0.664026 3 S pz 135 -0.433550 2 S pz
153 -0.318139 2 S dxz 190 -0.304427 3 S dxz
155 0.298899 2 S dyz 29 0.240291 1 Zn pz
32 -0.176065 1 Zn dxz 58 0.171428 1 Zn dyz
Vector 52 Occ=0.000000D+00 E= 1.201125D-02
MO Center= 4.0D-02, -1.6D+00, -2.3D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 16.074121 1 Zn s 132 -6.152155 2 S s
169 -5.747385 3 S s 170 2.796470 3 S px
133 -2.683958 2 S px 8 -1.675272 1 Zn s
59 -1.258703 1 Zn dzz 162 1.262275 3 S s
54 -1.129415 1 Zn dxx 57 -0.964845 1 Zn dyy
Vector 53 Occ=0.000000D+00 E= 4.802672D-02
MO Center= 8.7D-03, -9.4D-02, 6.6D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.595970 1 Zn pz 17 -0.911143 1 Zn pz
20 -0.741565 1 Zn pz 29 -0.702059 1 Zn pz
172 -0.565927 3 S pz 135 -0.531439 2 S pz
58 0.313335 1 Zn dyz 14 -0.302691 1 Zn pz
89 0.276485 1 Zn fzzz 87 0.273095 1 Zn fyyz
Vector 54 Occ=0.000000D+00 E= 5.618043D-02
MO Center= -1.1D+00, 2.5D-01, -4.6D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.380577 1 Zn s 132 -5.515364 2 S s
133 -3.761218 2 S px 25 2.361289 1 Zn py
169 -2.148160 3 S s 24 -1.718907 1 Zn px
179 1.266990 3 S px 55 1.191184 1 Zn dxy
125 1.126387 2 S s 142 1.095279 2 S px
Vector 55 Occ=0.000000D+00 E= 6.546929D-02
MO Center= 8.4D-01, 4.5D-01, 4.1D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.214333 1 Zn s 169 -6.356361 3 S s
170 3.716205 3 S px 132 -3.410707 2 S s
25 3.365175 1 Zn py 24 1.357385 1 Zn px
142 -0.939437 2 S px 162 0.792196 3 S s
55 -0.750837 1 Zn dxy 133 -0.732038 2 S px
Vector 56 Occ=0.000000D+00 E= 8.646278D-02
MO Center= -8.7D-01, 1.3D-01, -1.1D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -12.637379 3 S s 24 11.860466 1 Zn px
132 8.076755 2 S s 7 6.148154 1 Zn s
170 3.061068 3 S px 162 -2.673611 3 S s
133 2.590508 2 S px 134 -2.522690 2 S py
55 2.370996 1 Zn dxy 179 2.179255 3 S px
Vector 57 Occ=0.000000D+00 E= 9.973029D-02
MO Center= 7.0D-01, 4.9D-01, 1.3D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.359283 2 S s 7 7.921679 1 Zn s
24 -7.202120 1 Zn px 169 3.923960 3 S s
125 -2.881834 2 S s 142 -2.588038 2 S px
59 -2.192750 1 Zn dzz 171 -1.980052 3 S py
57 -1.908499 1 Zn dyy 170 -1.888180 3 S px
Vector 58 Occ=0.000000D+00 E= 1.360460D-01
MO Center= -1.5D+00, 3.6D-01, -1.2D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.312790 2 S dyz 153 0.533308 2 S dxz
58 -0.502976 1 Zn dyz 190 0.372354 3 S dxz
144 0.325100 2 S pz 149 0.301710 2 S dyz
192 -0.279849 3 S dyz 26 -0.197083 1 Zn pz
181 -0.169253 3 S pz 172 0.161852 3 S pz
Vector 59 Occ=0.000000D+00 E= 1.408661D-01
MO Center= -1.1D+00, 2.7D-01, -1.6D-07, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.269466 2 S s 24 3.102728 1 Zn px
169 -2.278847 3 S s 7 1.975217 1 Zn s
54 -1.955136 1 Zn dxx 59 -1.104940 1 Zn dzz
55 0.734571 1 Zn dxy 142 0.710499 2 S px
156 0.650505 2 S dzz 8 -0.645714 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.508817D-01
MO Center= -4.9D-01, 4.2D-01, 6.9D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -4.213976 2 S s 54 4.156995 1 Zn dxx
143 1.736718 2 S py 57 1.663077 1 Zn dyy
24 -1.646424 1 Zn px 133 -1.566100 2 S px
169 -1.352108 3 S s 125 -1.338503 2 S s
59 1.312179 1 Zn dzz 8 1.245324 1 Zn s
Vector 61 Occ=0.000000D+00 E= 1.640511D-01
MO Center= -1.6D+00, 3.7D-01, -2.5D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.674354 2 S pz 135 -2.307303 2 S pz
181 -1.019437 3 S pz 141 -0.811616 2 S pz
172 0.630112 3 S pz 153 -0.396137 2 S dxz
29 0.381239 1 Zn pz 178 0.363516 3 S pz
50 0.142026 1 Zn dxz 58 0.130819 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.686477D-01
MO Center= -4.8D-01, 1.0D-01, -1.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -5.693103 3 S s 24 5.269201 1 Zn px
132 2.222750 2 S s 143 -2.068721 2 S py
179 1.887543 3 S px 162 -1.844594 3 S s
7 1.795992 1 Zn s 54 1.516084 1 Zn dxx
180 1.484366 3 S py 125 1.033860 2 S s
Vector 63 Occ=0.000000D+00 E= 1.803826D-01
MO Center= -1.2D+00, -2.9D-01, 2.1D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.179416 1 Zn s 54 -4.007033 1 Zn dxx
142 3.371498 2 S px 57 -2.796685 1 Zn dyy
59 -2.718210 1 Zn dzz 125 2.174823 2 S s
133 -1.936388 2 S px 8 -1.873692 1 Zn s
24 1.238579 1 Zn px 132 1.150732 2 S s
Vector 64 Occ=0.000000D+00 E= 1.908311D-01
MO Center= 1.3D+00, 4.1D-01, 4.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.484144 3 S pz 172 -2.197361 3 S pz
135 -0.961811 2 S pz 29 0.717650 1 Zn pz
178 -0.718489 3 S pz 144 0.709999 2 S pz
153 -0.570081 2 S dxz 192 0.562629 3 S dyz
190 0.410921 3 S dxz 56 -0.313537 1 Zn dxz
Vector 65 Occ=0.000000D+00 E= 1.952289D-01
MO Center= 1.2D+00, 2.3D-01, -4.6D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.998975 1 Zn s 179 -3.275237 3 S px
54 -2.908370 1 Zn dxx 170 2.394418 3 S px
57 -2.360768 1 Zn dyy 59 -2.329607 1 Zn dzz
162 2.297957 3 S s 8 -1.780345 1 Zn s
125 -1.595997 2 S s 143 -1.057218 2 S py
Vector 66 Occ=0.000000D+00 E= 2.138040D-01
MO Center= 1.2D+00, 2.1D-01, -4.9D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.192997 3 S pz 181 -1.196561 3 S pz
192 1.143836 3 S dyz 144 -1.053196 2 S pz
135 0.861483 2 S pz 56 -0.458931 1 Zn dxz
155 0.435204 2 S dyz 29 -0.407269 1 Zn pz
178 0.405924 3 S pz 58 -0.391524 1 Zn dyz
Vector 67 Occ=0.000000D+00 E= 2.147312D-01
MO Center= 1.4D+00, 5.4D-01, 4.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.885753 1 Zn s 132 -2.874383 2 S s
180 -2.482157 3 S py 171 2.076862 3 S py
133 -1.626683 2 S px 57 -1.568244 1 Zn dyy
24 -1.430265 1 Zn px 134 1.381053 2 S py
59 -1.369871 1 Zn dzz 8 -1.280386 1 Zn s
Vector 68 Occ=0.000000D+00 E= 2.436146D-01
MO Center= 9.9D-01, 8.8D-02, 4.0D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.479526 1 Zn s 132 -4.740138 2 S s
169 -4.199573 3 S s 133 -1.747170 2 S px
170 1.701257 3 S px 25 1.544424 1 Zn py
59 -1.536794 1 Zn dzz 125 1.244918 2 S s
171 0.759629 3 S py 57 -0.728105 1 Zn dyy
Vector 69 Occ=0.000000D+00 E= 2.671696D-01
MO Center= 2.2D-01, 3.2D-01, -4.2D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.292790 2 S pz 181 1.040124 3 S pz
153 0.936512 2 S dxz 190 -0.926662 3 S dxz
58 -0.779454 1 Zn dyz 135 -0.760362 2 S pz
172 -0.705402 3 S pz 192 0.484836 3 S dyz
56 0.388289 1 Zn dxz 17 -0.342846 1 Zn pz
Vector 70 Occ=0.000000D+00 E= 2.706510D-01
MO Center= -8.7D-01, -3.7D-02, 2.5D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.984065 2 S s 7 5.301240 1 Zn s
132 -4.803708 2 S s 124 -1.714571 2 S s
162 -1.567224 3 S s 54 -1.550277 1 Zn dxx
151 -1.453678 2 S dxx 179 -1.458505 3 S px
27 -1.225168 1 Zn px 57 -1.222258 1 Zn dyy
Vector 71 Occ=0.000000D+00 E= 2.920764D-01
MO Center= 9.7D-01, 3.9D-02, 5.5D-07, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.600905 1 Zn s 169 -7.014231 3 S s
162 5.546949 3 S s 132 -2.689600 2 S s
57 -2.178562 1 Zn dyy 59 -2.010319 1 Zn dzz
170 1.706484 3 S px 161 -1.645896 3 S s
133 -1.483769 2 S px 125 1.439754 2 S s
Vector 72 Occ=0.000000D+00 E= 3.290013D-01
MO Center= 5.5D-01, -7.1D-03, -1.1D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.957141 1 Zn dxz 181 -1.471026 3 S pz
144 1.110586 2 S pz 50 -0.971423 1 Zn dxz
190 0.973164 3 S dxz 192 0.659078 3 S dyz
153 0.647673 2 S dxz 172 0.474516 3 S pz
155 -0.468254 2 S dyz 32 0.445057 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.607193D-01
MO Center= -2.4D-01, 2.2D-02, -1.3D-06, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 7.283397 1 Zn px 169 -5.685473 3 S s
132 4.640735 2 S s 162 -4.372342 3 S s
55 3.920373 1 Zn dxy 54 2.051153 1 Zn dxx
170 1.681956 3 S px 143 1.410723 2 S py
134 -1.358644 2 S py 133 1.242134 2 S px
Vector 74 Occ=0.000000D+00 E= 4.020522D-01
MO Center= 5.1D-01, 9.1D-02, 1.6D-06, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.569764 1 Zn dxx 132 -3.096007 2 S s
24 -2.009688 1 Zn px 7 1.536905 1 Zn s
180 1.380075 3 S py 125 -1.276980 2 S s
133 -1.277421 2 S px 4 1.132689 1 Zn s
5 1.116036 1 Zn s 55 -1.110839 1 Zn dxy
Vector 75 Occ=0.000000D+00 E= 4.607798D-01
MO Center= -6.3D-01, 2.7D-01, -1.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.951142 2 S s 162 6.947437 3 S s
4 4.106157 1 Zn s 54 -3.891558 1 Zn dxx
142 3.600234 2 S px 5 3.122738 1 Zn s
124 -2.353999 2 S s 179 -1.973176 3 S px
180 -1.699731 3 S py 143 -1.673725 2 S py
Vector 76 Occ=0.000000D+00 E= 5.085029D-01
MO Center= 7.7D-01, -1.4D-01, -3.2D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.593318 3 S s 24 -4.385074 1 Zn px
125 -4.046307 2 S s 55 -3.351403 1 Zn dxy
179 -3.230685 3 S px 132 -2.548641 2 S s
169 2.532177 3 S s 142 -2.053760 2 S px
15 -2.038975 1 Zn px 161 -1.882165 3 S s
Vector 77 Occ=0.000000D+00 E= 5.147222D-01
MO Center= 9.8D-03, -2.3D-01, -6.0D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.723959 1 Zn dyz 58 -1.588765 1 Zn dyz
34 -1.354458 1 Zn dyz 40 0.655842 1 Zn dyz
135 0.300271 2 S pz 172 0.289870 3 S pz
116 0.273654 1 Zn gyyyz 109 0.272172 1 Zn gxxyz
118 0.273227 1 Zn gyzzz 46 -0.217699 1 Zn dyz
Vector 78 Occ=0.000000D+00 E= 5.247107D-01
MO Center= 9.9D-02, -1.8D-01, 3.1D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.292651 1 Zn s 162 -2.662837 3 S s
169 -1.843975 3 S s 59 -1.463748 1 Zn dzz
132 -1.416057 2 S s 53 1.371486 1 Zn dzz
51 -1.238040 1 Zn dyy 54 1.186040 1 Zn dxx
179 1.045564 3 S px 4 -0.999536 1 Zn s
Vector 79 Occ=0.000000D+00 E= 5.865931D-01
MO Center= 7.2D-02, -2.1D-01, 8.4D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.815069 1 Zn dxz 56 -1.490137 1 Zn dxz
32 -1.325851 1 Zn dxz 38 0.639977 1 Zn dxz
190 0.621703 3 S dxz 153 0.501018 2 S dxz
112 0.266599 1 Zn gxyyz 114 0.267831 1 Zn gxzzz
107 0.260668 1 Zn gxxxz 172 0.217663 3 S pz
Vector 80 Occ=0.000000D+00 E= 6.096034D-01
MO Center= -1.7D-02, -2.4D-01, 7.4D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.800452 1 Zn s 5 -9.398804 1 Zn s
54 -8.941266 1 Zn dxx 4 -8.227623 1 Zn s
57 -7.896764 1 Zn dyy 59 -7.805032 1 Zn dzz
162 3.956007 3 S s 3 -3.190556 1 Zn s
125 2.991837 2 S s 6 -2.036936 1 Zn s
Vector 81 Occ=0.000000D+00 E= 7.009702D-01
MO Center= 8.6D-02, 2.2D-01, -2.3D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.985188 1 Zn px 49 -2.995055 1 Zn dxy
169 -2.970567 3 S s 132 2.569936 2 S s
162 1.794340 3 S s 55 1.738503 1 Zn dxy
125 -1.471983 2 S s 31 1.256760 1 Zn dxy
7 1.237463 1 Zn s 170 1.240486 3 S px
Vector 82 Occ=0.000000D+00 E= 7.561379D-01
MO Center= 1.5D-02, -2.8D-01, 1.3D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.550892 1 Zn fxxz 17 1.541846 1 Zn pz
87 -1.399137 1 Zn fyyz 89 -1.377654 1 Zn fzzz
26 -1.346116 1 Zn pz 20 0.963123 1 Zn pz
14 0.872477 1 Zn pz 23 -0.351877 1 Zn pz
172 0.324328 3 S pz 135 0.307055 2 S pz
Vector 83 Occ=0.000000D+00 E= 7.641865D-01
MO Center= 1.6D-02, -2.7D-01, -1.6D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.104493 1 Zn s 169 -2.075550 3 S s
132 -1.954705 2 S s 25 1.847840 1 Zn py
54 -1.736014 1 Zn dxx 59 -1.716786 1 Zn dzz
16 -1.701649 1 Zn py 81 1.583932 1 Zn fxxy
162 1.549870 3 S s 57 -1.520915 1 Zn dyy
Vector 84 Occ=0.000000D+00 E= 7.869720D-01
MO Center= 8.4D-02, -2.9D-01, 4.1D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.204933 1 Zn px 169 -3.650495 3 S s
15 -2.641750 1 Zn px 132 2.588615 2 S s
18 -1.897466 1 Zn px 80 1.902229 1 Zn fxxx
83 1.816442 1 Zn fxyy 85 1.702990 1 Zn fxzz
170 1.628543 3 S px 12 -1.414964 1 Zn px
Vector 85 Occ=0.000000D+00 E= 8.475558D-01
MO Center= 6.9D-02, -4.6D-01, 1.0D-08, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.839438 1 Zn s 5 3.691413 1 Zn s
54 3.677985 1 Zn dxx 132 -2.771320 2 S s
7 2.590372 1 Zn s 48 -2.282108 1 Zn dxx
169 -2.107409 3 S s 57 1.714851 1 Zn dyy
59 1.526912 1 Zn dzz 35 -1.259282 1 Zn dzz
Vector 86 Occ=0.000000D+00 E= 1.252840D+00
MO Center= -1.6D+00, 3.0D-01, 3.2D-07, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.404070 2 S s 151 -3.626685 2 S dxx
154 -3.611339 2 S dyy 156 -3.594926 2 S dzz
7 2.219384 1 Zn s 132 -1.971253 2 S s
162 -1.797720 3 S s 123 -1.448826 2 S s
142 1.305232 2 S px 54 -1.256415 1 Zn dxx
Vector 87 Occ=0.000000D+00 E= 1.295743D+00
MO Center= 1.4D+00, 3.3D-01, 3.7D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.169003 3 S s 188 -3.536715 3 S dxx
191 -3.451510 3 S dyy 193 -3.433145 3 S dzz
125 3.080006 2 S s 4 2.818173 1 Zn s
7 2.723174 1 Zn s 169 -2.112684 3 S s
5 1.451760 1 Zn s 54 -1.448587 1 Zn dxx
Vector 88 Occ=0.000000D+00 E= 1.336959D+00
MO Center= -9.0D-01, 7.0D-02, -3.0D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.326731 2 S pz 82 1.306238 1 Zn fxxz
84 -1.312438 1 Zn fxyz 144 -1.288448 2 S pz
138 -1.199410 2 S pz 135 0.806814 2 S pz
89 -0.477960 1 Zn fzzz 181 -0.455674 3 S pz
178 0.416837 3 S pz 175 -0.386681 3 S pz
Vector 89 Occ=0.000000D+00 E= 1.352819D+00
MO Center= -5.2D-01, 9.4D-02, 9.9D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.204333 3 S s 83 -1.567664 1 Zn fxyy
7 1.356716 1 Zn s 143 -1.194876 2 S py
140 1.151623 2 S py 188 -1.043142 3 S dxx
137 -1.030993 2 S py 191 -0.981810 3 S dyy
193 -0.955466 3 S dzz 85 0.942028 1 Zn fxzz
Vector 90 Occ=0.000000D+00 E= 1.367683D+00
MO Center= 7.0D-01, -3.8D-02, 1.7D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.860823 1 Zn fxyz 181 -1.068969 3 S pz
178 1.062452 3 S pz 175 -0.986912 3 S pz
82 0.757708 1 Zn fxxz 172 0.618017 3 S pz
56 0.383484 1 Zn dxz 87 -0.380179 1 Zn fyyz
184 0.301544 3 S dxz 141 -0.239629 2 S pz
Vector 91 Occ=0.000000D+00 E= 1.382187D+00
MO Center= 2.3D-02, -2.7D-01, 7.3D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.466857 1 Zn fyyz 89 -0.793148 1 Zn fzzz
84 0.186806 1 Zn fxyz 77 -0.170760 1 Zn fyyz
82 -0.158959 1 Zn fxxz 178 0.097952 3 S pz
181 -0.097321 3 S pz 175 -0.090172 3 S pz
20 0.078538 1 Zn pz 186 -0.077177 3 S dyz
Vector 92 Occ=0.000000D+00 E= 1.382369D+00
MO Center= 2.9D-02, -2.6D-01, 1.8D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.406542 1 Zn fyzz 86 -0.846227 1 Zn fyyy
4 -0.221852 1 Zn s 78 -0.162092 1 Zn fyzz
83 -0.150855 1 Zn fxyy 180 0.150162 3 S py
5 -0.145196 1 Zn s 177 -0.129426 3 S py
81 0.123530 1 Zn fxxy 174 0.120735 3 S py
Vector 93 Occ=0.000000D+00 E= 1.401867D+00
MO Center= 9.1D-02, 8.4D-02, -2.6D-07, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.590786 3 S s 125 3.514587 2 S s
7 3.468746 1 Zn s 4 -2.905454 1 Zn s
5 -2.241785 1 Zn s 54 -2.215817 1 Zn dxx
59 -1.594629 1 Zn dzz 57 -1.504435 1 Zn dyy
3 -1.405712 1 Zn s 169 -1.394442 3 S s
Vector 94 Occ=0.000000D+00 E= 1.448323D+00
MO Center= -9.1D-01, 1.4D-01, 4.0D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.860607 1 Zn fxzz 140 -1.221775 2 S py
137 1.086513 2 S py 132 -1.042811 2 S s
24 -0.944162 1 Zn px 143 0.947695 2 S py
169 0.784347 3 S s 142 -0.694377 2 S px
179 -0.607581 3 S px 136 -0.568154 2 S px
Vector 95 Occ=0.000000D+00 E= 1.480554D+00
MO Center= -4.4D-01, 1.8D-01, -3.6D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.269648 1 Zn fxyz 141 1.327030 2 S pz
138 -1.145055 2 S pz 144 -0.980875 2 S pz
178 -0.976694 3 S pz 175 0.865285 3 S pz
181 0.714095 3 S pz 135 0.558191 2 S pz
82 -0.483951 1 Zn fxxz 172 -0.387510 3 S pz
Vector 96 Occ=0.000000D+00 E= 1.515028D+00
MO Center= 7.1D-01, 2.2D-01, -1.3D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.468577 1 Zn s 5 3.788774 1 Zn s
7 -2.555264 1 Zn s 3 2.393943 1 Zn s
59 2.378949 1 Zn dzz 48 2.363408 1 Zn dxx
57 2.370719 1 Zn dyy 54 2.336796 1 Zn dxx
51 1.643919 1 Zn dyy 53 1.618470 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.562684D+00
MO Center= 6.4D-01, 2.4D-01, 9.5D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.317284 1 Zn s 83 1.312138 1 Zn fxyy
177 -1.247525 3 S py 7 -1.128082 1 Zn s
5 1.057302 1 Zn s 174 1.037665 3 S py
139 0.997049 2 S px 180 0.962531 3 S py
136 -0.828257 2 S px 176 0.817224 3 S px
Vector 98 Occ=0.000000D+00 E= 1.569644D+00
MO Center= 6.6D-01, 1.5D-01, -9.6D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.628900 1 Zn fxxz 178 -1.387111 3 S pz
175 1.164528 3 S pz 181 1.083505 3 S pz
141 -0.797183 2 S pz 172 -0.684311 3 S pz
144 0.666001 2 S pz 138 0.654962 2 S pz
89 -0.526373 1 Zn fzzz 135 -0.447222 2 S pz
Vector 99 Occ=0.000000D+00 E= 1.602088D+00
MO Center= 1.8D-01, -2.0D-01, -1.2D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.798089 1 Zn s 5 10.764286 1 Zn s
7 -8.342454 1 Zn s 54 7.581107 1 Zn dxx
57 7.036777 1 Zn dyy 59 6.997238 1 Zn dzz
3 6.436013 1 Zn s 48 4.983960 1 Zn dxx
51 4.853268 1 Zn dyy 53 4.838702 1 Zn dzz
Vector 100 Occ=0.000000D+00 E= 1.825487D+00
MO Center= -1.4D+00, 1.8D-01, 1.6D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.779181 1 Zn s 139 -1.464567 2 S px
85 1.211131 1 Zn fxzz 48 1.132973 1 Zn dxx
125 1.134945 2 S s 169 -1.100999 3 S s
81 1.041198 1 Zn fxxy 7 1.001600 1 Zn s
154 -0.976975 2 S dyy 5 0.886899 1 Zn s
Vector 101 Occ=0.000000D+00 E= 1.836622D+00
MO Center= -2.1D+00, 3.7D-01, -3.4D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.799894 2 S dyz 155 -1.155651 2 S dyz
147 0.593822 2 S dxz 84 -0.496140 1 Zn fxyz
153 -0.381456 2 S dxz 181 -0.153120 3 S pz
58 0.144316 1 Zn dyz 186 -0.139243 3 S dyz
87 0.135467 1 Zn fyyz 82 -0.132496 1 Zn fxxz
Vector 102 Occ=0.000000D+00 E= 1.842776D+00
MO Center= -1.9D+00, 3.2D-01, 2.0D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.993519 3 S s 156 -0.951645 2 S dzz
150 0.872219 2 S dzz 139 -0.749144 2 S px
148 -0.752614 2 S dyy 83 0.743867 1 Zn fxyy
7 0.690992 1 Zn s 125 0.682876 2 S s
85 0.553025 1 Zn fxzz 81 0.516339 1 Zn fxxy
Vector 103 Occ=0.000000D+00 E= 1.876349D+00
MO Center= 1.2D+00, 1.2D-01, 4.8D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.856298 3 S px 4 1.531081 1 Zn s
85 -1.422601 1 Zn fxzz 48 1.305576 1 Zn dxx
7 1.225592 1 Zn s 81 1.176515 1 Zn fxxy
162 1.155678 3 S s 132 -1.035505 2 S s
173 -1.001935 3 S px 188 -0.970599 3 S dxx
Vector 104 Occ=0.000000D+00 E= 1.906913D+00
MO Center= 2.1D+00, 3.6D-01, -3.6D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.810671 3 S dyz 192 -1.157562 3 S dyz
184 -0.576976 3 S dxz 84 0.399097 1 Zn fxyz
190 0.363832 3 S dxz 149 0.168166 2 S dyz
82 -0.164482 1 Zn fxxz 58 0.158630 1 Zn dyz
87 0.159306 1 Zn fyyz 144 -0.122350 2 S pz
Vector 105 Occ=0.000000D+00 E= 1.911388D+00
MO Center= 2.1D+00, 3.6D-01, 2.5D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.973634 2 S s 187 0.952000 3 S dzz
185 -0.839577 3 S dyy 193 -0.664681 3 S dzz
183 0.572882 3 S dxy 191 0.489821 3 S dyy
54 -0.370395 1 Zn dxx 189 -0.355050 3 S dxy
24 0.337598 1 Zn px 7 0.324220 1 Zn s
Vector 106 Occ=0.000000D+00 E= 1.999368D+00
MO Center= -1.9D+00, 3.1D-01, 7.3D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.748946 2 S dxz 153 -1.434211 2 S dxz
82 0.751224 1 Zn fxxz 149 -0.567687 2 S dyz
84 -0.534319 1 Zn fxyz 155 0.461562 2 S dyz
56 -0.418859 1 Zn dxz 89 -0.349718 1 Zn fzzz
144 -0.280885 2 S pz 40 -0.241738 1 Zn dyz
Vector 107 Occ=0.000000D+00 E= 2.010862D+00
MO Center= -1.9D+00, 3.1D-01, -6.5D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.816506 3 S s 146 1.531123 2 S dxy
152 -1.348542 2 S dxy 24 -0.947797 1 Zn px
54 -0.878135 1 Zn dxx 132 -0.703621 2 S s
55 -0.626497 1 Zn dxy 83 -0.594046 1 Zn fxyy
125 0.570055 2 S s 148 -0.551926 2 S dyy
Vector 108 Occ=0.000000D+00 E= 2.048382D+00
MO Center= 1.9D+00, 3.2D-01, -1.2D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.771874 3 S dxz 190 -1.493591 3 S dxz
84 -0.736267 1 Zn fxyz 186 0.580175 3 S dyz
82 -0.548876 1 Zn fxxz 56 -0.487064 1 Zn dxz
192 -0.488749 3 S dyz 50 -0.434294 1 Zn dxz
181 0.319350 3 S pz 147 0.276427 2 S dxz
Vector 109 Occ=0.000000D+00 E= 2.071061D+00
MO Center= 1.9D+00, 3.0D-01, 9.7D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.599317 2 S s 183 -1.554454 3 S dxy
189 1.400781 3 S dxy 24 0.838422 1 Zn px
54 -0.706075 1 Zn dxx 37 0.658342 1 Zn dxy
169 -0.640072 3 S s 55 0.629086 1 Zn dxy
31 -0.607981 1 Zn dxy 49 0.600942 1 Zn dxy
Vector 110 Occ=0.000000D+00 E= 2.094518D+00
MO Center= 1.6D-02, -2.5D-01, -8.8D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.688724 1 Zn dyz 34 -3.940293 1 Zn dyz
52 2.413467 1 Zn dyz 109 1.506268 1 Zn gxxyz
116 1.511016 1 Zn gyyyz 118 1.512785 1 Zn gyzzz
46 -1.373556 1 Zn dyz 58 -0.824931 1 Zn dyz
94 0.214809 1 Zn gxxyz 101 0.213768 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.097379D+00
MO Center= 1.6D-02, -2.4D-01, 4.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.488574 1 Zn dyy 41 -2.191787 1 Zn dzz
33 -2.099052 1 Zn dyy 35 1.835118 1 Zn dzz
51 1.288341 1 Zn dyy 53 -1.129344 1 Zn dzz
7 -0.880129 1 Zn s 115 0.801931 1 Zn gyyyy
110 -0.797284 1 Zn gxxzz 45 -0.727939 1 Zn dyy
Vector 112 Occ=0.000000D+00 E= 2.153397D+00
MO Center= 1.6D-02, -3.0D-01, 5.5D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.852309 1 Zn dxz 32 -4.119527 1 Zn dxz
50 2.756415 1 Zn dxz 112 1.554009 1 Zn gxyyz
114 1.561118 1 Zn gxzzz 107 1.545432 1 Zn gxxxz
44 -1.424232 1 Zn dxz 56 -1.129774 1 Zn dxz
153 0.242702 2 S dxz 92 0.223231 1 Zn gxxxz
Vector 113 Occ=0.000000D+00 E= 2.221165D+00
MO Center= 1.9D-02, -1.7D-01, -4.1D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.530909 1 Zn dxy 31 -3.935889 1 Zn dxy
49 3.429952 1 Zn dxy 24 -2.996743 1 Zn px
169 2.711417 3 S s 132 -2.001297 2 S s
55 -1.524865 1 Zn dxy 176 1.472666 3 S px
113 1.462926 1 Zn gxyzz 111 1.453693 1 Zn gxyyy
Vector 114 Occ=0.000000D+00 E= 2.235028D+00
MO Center= -2.4D-01, -1.1D-02, -4.7D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.117114 1 Zn dxx 4 -2.709830 1 Zn s
5 -2.536821 1 Zn s 139 -1.907538 2 S px
37 -1.598970 1 Zn dxy 81 1.572303 1 Zn fxxy
54 -1.560897 1 Zn dxx 151 -1.510936 2 S dxx
31 1.405621 1 Zn dxy 36 1.395272 1 Zn dxx
Vector 115 Occ=0.000000D+00 E= 2.341468D+00
MO Center= -3.0D-01, 1.5D-01, 5.0D-08, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.436924 2 S s 15 1.842013 1 Zn px
162 -1.750285 3 S s 85 -1.593798 1 Zn fxzz
18 1.396270 1 Zn px 176 1.332607 3 S px
37 -1.203329 1 Zn dxy 55 1.091367 1 Zn dxy
83 -1.069134 1 Zn fxyy 132 1.069797 2 S s
Vector 116 Occ=0.000000D+00 E= 2.409319D+00
MO Center= 6.1D-01, -1.1D-01, 2.6D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.907463 1 Zn s 162 -2.543362 3 S s
36 -2.399784 1 Zn dxx 30 2.134150 1 Zn dxx
54 1.867932 1 Zn dxx 169 -1.805775 3 S s
132 -1.381773 2 S s 48 -1.346144 1 Zn dxx
41 1.314861 1 Zn dzz 125 -1.287407 2 S s
Vector 117 Occ=0.000000D+00 E= 3.563950D+00
MO Center= -1.5D+00, 3.6D-01, -6.4D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.171657 2 S s 125 7.125521 2 S s
151 -3.354129 2 S dxx 154 -3.278119 2 S dyy
156 -3.271758 2 S dzz 161 -2.964026 3 S s
123 -2.894022 2 S s 148 -2.620790 2 S dyy
150 -2.623814 2 S dzz 145 -2.603208 2 S dxx
Vector 118 Occ=0.000000D+00 E= 3.628848D+00
MO Center= 1.5D+00, 3.5D-01, 3.7D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.703852 3 S s 161 7.004484 3 S s
125 3.709320 2 S s 7 3.431907 1 Zn s
188 -3.401851 3 S dxx 191 -3.353286 3 S dyy
193 -3.365738 3 S dzz 160 -2.896743 3 S s
124 2.805923 2 S s 182 -2.609419 3 S dxx
Vector 119 Occ=0.000000D+00 E= 3.739224D+00
MO Center= 1.7D-02, -2.8D-01, -4.5D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.461361 1 Zn fxxz 77 1.420821 1 Zn fyyz
79 1.410810 1 Zn fzzz 14 -1.221098 1 Zn pz
87 -0.935021 1 Zn fyyz 89 -0.934121 1 Zn fzzz
82 -0.920384 1 Zn fxxz 17 0.539110 1 Zn pz
26 -0.493743 1 Zn pz 23 -0.398544 1 Zn pz
Vector 120 Occ=0.000000D+00 E= 3.770002D+00
MO Center= 1.9D-02, -2.8D-01, -5.6D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.122723 1 Zn s 162 1.567280 3 S s
125 1.488912 2 S s 76 -1.420121 1 Zn fyyy
78 -1.412457 1 Zn fyzz 71 -1.378500 1 Zn fxxy
13 1.180477 1 Zn py 81 1.087423 1 Zn fxxy
54 -0.958981 1 Zn dxx 86 0.956694 1 Zn fyyy
Vector 121 Occ=0.000000D+00 E= 3.901505D+00
MO Center= 5.7D-02, -2.4D-01, -1.2D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.532460 1 Zn fxzz 73 1.465637 1 Zn fxyy
70 1.326268 1 Zn fxxx 12 -1.203597 1 Zn px
80 -1.079001 1 Zn fxxx 161 0.989685 3 S s
83 -0.941479 1 Zn fxyy 85 -0.882712 1 Zn fxzz
24 -0.845498 1 Zn px 132 -0.636027 2 S s
Vector 122 Occ=0.000000D+00 E= 4.196495D+00
MO Center= 1.0D-02, -3.0D-01, 4.4D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.434475 1 Zn s 3 14.574297 1 Zn s
48 11.138742 1 Zn dxx 51 10.995414 1 Zn dyy
53 10.976797 1 Zn dzz 6 -10.515734 1 Zn s
5 9.347943 1 Zn s 7 -6.465330 1 Zn s
54 6.218266 1 Zn dxx 57 6.170360 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.666169D+00
MO Center= 1.6D-02, -2.7D-01, -1.2D-08, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.884726 1 Zn fyyz 87 -1.592294 1 Zn fyyz
79 -0.882741 1 Zn fzzz 89 0.492713 1 Zn fzzz
72 -0.244276 1 Zn fxxz 67 0.161180 1 Zn fyyz
82 0.139306 1 Zn fxxz 74 -0.068393 1 Zn fxyz
69 -0.049493 1 Zn fzzz 84 0.038269 1 Zn fxyz
Vector 124 Occ=0.000000D+00 E= 4.666589D+00
MO Center= 1.6D-02, -2.7D-01, -1.1D-08, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.808941 1 Zn fyzz 88 -1.552593 1 Zn fyzz
76 -0.968876 1 Zn fyyy 86 0.539045 1 Zn fyyy
68 0.157141 1 Zn fyzz 71 0.117032 1 Zn fxxy
81 -0.065239 1 Zn fxxy 66 -0.054131 1 Zn fyyy
162 0.045238 3 S s 73 0.040951 1 Zn fxyy
Vector 125 Occ=0.000000D+00 E= 4.700853D+00
MO Center= 1.5D-02, -2.6D-01, -1.4D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.645587 1 Zn fxyz 84 -2.665532 1 Zn fxyz
64 0.261545 1 Zn fxyz 153 -0.156297 2 S dxz
72 -0.147436 1 Zn fxxz 190 -0.146784 3 S dxz
56 -0.134732 1 Zn dxz 82 0.081346 1 Zn fxxz
50 -0.078562 1 Zn dxz 77 0.068702 1 Zn fyyz
Vector 126 Occ=0.000000D+00 E= 4.712629D+00
MO Center= 1.6D-02, -2.6D-01, -1.5D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.579768 1 Zn fxyy 75 -2.032475 1 Zn fxzz
83 -1.431975 1 Zn fxyy 85 1.254709 1 Zn fxzz
24 -0.416706 1 Zn px 55 -0.314837 1 Zn dxy
125 -0.312812 2 S s 169 0.308774 3 S s
162 0.300838 3 S s 132 -0.291303 2 S s
Vector 127 Occ=0.000000D+00 E= 4.763686D+00
MO Center= 2.0D-02, -2.7D-01, 3.9D-08, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.940025 1 Zn fxxz 82 -1.734646 1 Zn fxxz
79 -0.833338 1 Zn fzzz 89 0.575512 1 Zn fzzz
77 -0.513502 1 Zn fyyz 87 0.379816 1 Zn fyyz
74 0.234012 1 Zn fxyz 190 -0.233242 3 S dxz
153 0.198749 2 S dxz 62 0.167101 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 4.934539D+00
MO Center= -9.2D-03, -2.1D-01, -3.6D-08, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.023510 1 Zn fxxy 81 -2.121232 1 Zn fxxy
48 -1.567724 1 Zn dxx 78 -0.812488 1 Zn fyzz
3 -0.739680 1 Zn s 88 0.733752 1 Zn fyzz
4 -0.727447 1 Zn s 6 0.688301 1 Zn s
76 -0.662241 1 Zn fyyy 139 0.636547 2 S px
Vector 129 Occ=0.000000D+00 E= 4.971836D+00
MO Center= 4.3D-02, -2.9D-01, 4.9D-09, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.012290 1 Zn fxzz 85 -1.973094 1 Zn fxzz
83 -1.439953 1 Zn fxyy 70 -1.366051 1 Zn fxxx
73 1.331715 1 Zn fxyy 15 0.971465 1 Zn px
162 -0.950161 3 S s 176 0.677692 3 S px
18 0.647336 1 Zn px 80 0.638504 1 Zn fxxx
Vector 130 Occ=0.000000D+00 E= 5.999976D+00
MO Center= 1.7D-02, -2.7D-01, 6.9D-09, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.314053 1 Zn dyz 40 -3.956796 1 Zn dyz
116 -3.402193 1 Zn gyyyz 118 -3.399723 1 Zn gyzzz
109 -3.373137 1 Zn gxxyz 46 1.680410 1 Zn dyz
52 -1.376512 1 Zn dyz 58 0.424070 1 Zn dyz
94 -0.068291 1 Zn gxxyz 32 -0.066925 1 Zn dxz
Vector 131 Occ=0.000000D+00 E= 6.002355D+00
MO Center= 1.7D-02, -2.6D-01, 4.1D-09, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.773671 1 Zn dyy 35 -2.535828 1 Zn dzz
39 -2.073812 1 Zn dyy 41 1.881934 1 Zn dzz
115 -1.781988 1 Zn gyyyy 110 1.741455 1 Zn gxxzz
108 -1.627199 1 Zn gxxyy 119 1.613215 1 Zn gzzzz
45 0.882654 1 Zn dyy 47 -0.796705 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.046653D+00
MO Center= 1.6D-02, -2.8D-01, 1.1D-07, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.485391 1 Zn dxz 38 -4.127652 1 Zn dxz
112 -3.475109 1 Zn gxyyz 114 -3.490029 1 Zn gxzzz
107 -3.415451 1 Zn gxxxz 44 1.741027 1 Zn dxz
50 -1.574134 1 Zn dxz 56 0.595891 1 Zn dxz
190 -0.083825 3 S dxz 153 -0.081446 2 S dxz
Vector 133 Occ=0.000000D+00 E= 6.094539D+00
MO Center= 1.5D-02, -2.6D-01, -7.4D-08, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.687355 1 Zn dxy 37 -4.329889 1 Zn dxy
113 -3.597173 1 Zn gxyzz 111 -3.576339 1 Zn gxyyy
106 -3.442050 1 Zn gxxxy 49 -1.862438 1 Zn dxy
43 1.811595 1 Zn dxy 24 1.518214 1 Zn px
169 -1.251855 3 S s 132 1.134983 2 S s
Vector 134 Occ=0.000000D+00 E= 6.173670D+00
MO Center= 1.8D-02, -3.2D-01, 1.3D-08, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.487084 1 Zn dxx 36 -2.748255 1 Zn dxx
105 -2.123743 1 Zn gxxxx 117 1.983113 1 Zn gyyzz
35 -1.953568 1 Zn dzz 7 1.653000 1 Zn s
33 -1.526310 1 Zn dyy 41 1.469374 1 Zn dzz
108 -1.404558 1 Zn gxxyy 48 -1.393532 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.081699D+00
MO Center= 1.7D-02, -2.7D-01, 9.0D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.919019 1 Zn gyyzz 115 -0.822471 1 Zn gyyyy
119 -0.739589 1 Zn gzzzz 102 -0.714885 1 Zn gyyzz
4 -0.468533 1 Zn s 113 -0.440429 1 Zn gxyzz
108 0.364159 1 Zn gxxyy 48 -0.169899 1 Zn dxx
111 0.170675 1 Zn gxyyy 51 -0.169391 1 Zn dyy
Vector 136 Occ=0.000000D+00 E= 7.081724D+00
MO Center= 1.7D-02, -2.7D-01, 8.9D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.327987 1 Zn gyyyz 118 -3.149287 1 Zn gyzzz
109 -0.548612 1 Zn gxxyz 112 -0.515780 1 Zn gxyyz
101 -0.512546 1 Zn gyyyz 103 0.484234 1 Zn gyzzz
114 0.129189 1 Zn gxzzz 94 0.084006 1 Zn gxxyz
97 0.079355 1 Zn gxyyz 107 0.042725 1 Zn gxxxz
Vector 137 Occ=0.000000D+00 E= 7.083834D+00
MO Center= 1.7D-02, -2.7D-01, 1.5D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.254503 1 Zn gxyyz 114 -1.765513 1 Zn gxzzz
97 -1.116689 1 Zn gxyyz 107 -0.656306 1 Zn gxxxz
99 0.271270 1 Zn gxzzz 116 0.250158 1 Zn gyyyz
118 -0.205246 1 Zn gyzzz 109 -0.133782 1 Zn gxxyz
92 0.100646 1 Zn gxxxz 101 -0.038483 1 Zn gyyyz
Vector 138 Occ=0.000000D+00 E= 7.083945D+00
MO Center= 1.7D-02, -2.7D-01, 1.1D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.581096 1 Zn gxyzz 111 -2.555301 1 Zn gxyyy
98 -1.012577 1 Zn gxyzz 96 0.393255 1 Zn gxyyy
106 0.361339 1 Zn gxxxy 117 0.316802 1 Zn gyyzz
108 0.125693 1 Zn gxxyy 115 -0.068419 1 Zn gyyyy
91 -0.055523 1 Zn gxxxy 110 -0.053610 1 Zn gxxzz
Vector 139 Occ=0.000000D+00 E= 7.087618D+00
MO Center= 1.7D-02, -2.7D-01, 1.3D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.358756 1 Zn gxxyz 118 -1.455100 1 Zn gyzzz
94 -1.128886 1 Zn gxxyz 116 -0.967312 1 Zn gyyyz
107 -0.240889 1 Zn gxxxz 103 0.226553 1 Zn gyzzz
114 0.179356 1 Zn gxzzz 112 0.177842 1 Zn gxyyz
101 0.151532 1 Zn gyyyz 92 0.036896 1 Zn gxxxz
Vector 140 Occ=0.000000D+00 E= 7.088460D+00
MO Center= 1.7D-02, -2.7D-01, -2.5D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.413775 1 Zn gxxyy 110 -2.726197 1 Zn gxxzz
93 -0.671447 1 Zn gxxyy 115 -0.626973 1 Zn gyyyy
117 -0.546547 1 Zn gyyzz 119 0.544335 1 Zn gzzzz
95 0.422892 1 Zn gxxzz 105 -0.268729 1 Zn gxxxx
4 -0.106476 1 Zn s 111 0.105509 1 Zn gxyyy
Vector 141 Occ=0.000000D+00 E= 7.093771D+00
MO Center= 1.7D-02, -2.7D-01, -6.0D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.464872 1 Zn gxxxz 114 -2.937938 1 Zn gxzzz
112 -1.197901 1 Zn gxyyz 92 -0.520603 1 Zn gxxxz
109 0.499935 1 Zn gxxyz 99 0.462784 1 Zn gxzzz
97 0.195643 1 Zn gxyyz 32 -0.106349 1 Zn dxz
118 -0.101567 1 Zn gyzzz 38 0.089699 1 Zn dxz
Vector 142 Occ=0.000000D+00 E= 7.116361D+00
MO Center= 1.8D-02, -2.7D-01, 1.3D-10, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.515848 1 Zn gxxxy 113 -3.134464 1 Zn gxyzz
111 -2.185278 1 Zn gxyyy 110 0.756002 1 Zn gxxzz
108 0.541017 1 Zn gxxyy 91 -0.509708 1 Zn gxxxy
98 0.505956 1 Zn gxyzz 96 0.361035 1 Zn gxyyy
49 0.280423 1 Zn dxy 31 -0.262874 1 Zn dxy
Vector 143 Occ=0.000000D+00 E= 7.122638D+00
MO Center= 1.7D-02, -2.7D-01, -4.7D-09, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.898298 1 Zn gxxzz 108 2.041932 1 Zn gxxyy
105 -1.215214 1 Zn gxxxx 117 -0.730335 1 Zn gyyzz
106 -0.702269 1 Zn gxxxy 95 -0.630481 1 Zn gxxzz
113 0.614111 1 Zn gxyzz 119 -0.535173 1 Zn gzzzz
48 -0.454448 1 Zn dxx 111 0.451051 1 Zn gxyyy
Vector 144 Occ=0.000000D+00 E= 8.055178D+00
MO Center= 1.7D-02, -3.0D-01, -1.8D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.491465 1 Zn s 3 27.352134 1 Zn s
6 -24.388035 1 Zn s 48 20.103246 1 Zn dxx
51 19.835853 1 Zn dyy 53 19.800744 1 Zn dzz
108 -17.396842 1 Zn gxxyy 110 -17.433935 1 Zn gxxzz
117 -17.478304 1 Zn gyyzz 39 -11.884390 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.198126D+01
MO Center= -2.0D+00, 3.7D-01, -1.8D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.016795 2 S s 125 3.493442 2 S s
122 -3.104962 2 S s 145 -2.343974 2 S dxx
148 -2.340746 2 S dyy 150 -2.340374 2 S dzz
123 1.742433 2 S s 154 -1.696902 2 S dyy
156 -1.698575 2 S dzz 151 -1.686992 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.204423D+01
MO Center= 1.9D+00, 3.7D-01, 1.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.999411 3 S s 162 3.705397 3 S s
159 -3.104387 3 S s 182 -2.355288 3 S dxx
185 -2.352216 3 S dyy 187 -2.348673 3 S dzz
160 1.730440 3 S s 191 -1.733013 3 S dyy
193 -1.738719 3 S dzz 188 -1.718859 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542541D+01
MO Center= 1.6D-02, -3.5D-01, -2.9D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.092195 1 Zn pz 109 2.910288 1 Zn gxxyz
116 2.910669 1 Zn gyyyz 118 2.910423 1 Zn gyzzz
23 2.631221 1 Zn pz 40 2.622591 1 Zn dyz
77 -2.156317 1 Zn fyyz 79 -2.141521 1 Zn fzzz
72 -2.097913 1 Zn fxxz 94 -1.804050 1 Zn gxxyz
Vector 148 Occ=0.000000D+00 E= 1.542692D+01
MO Center= 1.7D-02, -3.4D-01, -1.5D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.766998 1 Zn py 22 2.355660 1 Zn py
76 -1.924183 1 Zn fyyy 78 -1.910334 1 Zn fyzz
71 -1.876673 1 Zn fxxy 115 1.554575 1 Zn gyyyy
110 -1.463088 1 Zn gxxzz 108 1.454480 1 Zn gxxyy
16 1.436446 1 Zn py 39 1.394040 1 Zn dyy
Vector 149 Occ=0.000000D+00 E= 1.546043D+01
MO Center= -5.8D-02, -2.6D-01, -1.5D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.156247 1 Zn pz 107 2.946180 1 Zn gxxxz
112 2.944845 1 Zn gxyyz 114 2.944350 1 Zn gxzzz
38 2.714436 1 Zn dxz 23 2.691116 1 Zn pz
72 -2.191293 1 Zn fxxz 77 -2.181136 1 Zn fyyz
79 -2.181738 1 Zn fzzz 99 -1.811958 1 Zn gxzzz
Vector 150 Occ=0.000000D+00 E= 1.546975D+01
MO Center= 9.2D-02, -2.0D-01, -8.5D-08, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.746044 1 Zn pz 23 11.720993 1 Zn pz
72 -9.559911 1 Zn fxxz 77 -9.502025 1 Zn fyyz
79 -9.496143 1 Zn fzzz 17 7.097460 1 Zn pz
82 -6.210831 1 Zn fxxz 87 -6.227370 1 Zn fyyz
89 -6.229003 1 Zn fzzz 20 4.924314 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.548597D+01
MO Center= -8.3D-02, -2.6D-01, 4.5D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.028038 1 Zn py 22 11.128223 1 Zn py
71 -9.021615 1 Zn fxxy 76 -9.027035 1 Zn fyyy
78 -9.027482 1 Zn fyzz 16 6.719997 1 Zn py
81 -5.878755 1 Zn fxxy 86 -5.885579 1 Zn fyyy
88 -5.885633 1 Zn fyzz 19 4.630209 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.549207D+01
MO Center= 1.1D-01, -3.0D-01, 1.1D-07, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.224185 1 Zn py 22 3.607425 1 Zn py
71 -2.926140 1 Zn fxxy 76 -2.926783 1 Zn fyyy
78 -2.924373 1 Zn fyzz 106 -2.886863 1 Zn gxxxy
111 -2.883998 1 Zn gxyyy 113 -2.883468 1 Zn gxyzz
37 -2.718333 1 Zn dxy 16 2.178931 1 Zn py
Vector 153 Occ=0.000000D+00 E= 1.553791D+01
MO Center= -1.6D-02, -1.9D-01, -1.4D-07, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.469334 1 Zn py 22 2.959430 1 Zn py
76 -2.500652 1 Zn fyyy 78 -2.489279 1 Zn fyzz
71 -2.023094 1 Zn fxxy 117 -1.918592 1 Zn gyyzz
16 1.797180 1 Zn py 81 -1.690666 1 Zn fxxy
105 1.569248 1 Zn gxxxx 88 -1.540106 1 Zn fyzz
Vector 154 Occ=0.000000D+00 E= 1.556122D+01
MO Center= 3.4D-02, -2.4D-01, 1.1D-07, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.115798 1 Zn px 21 12.112326 1 Zn px
73 -9.938799 1 Zn fxyy 75 -9.972594 1 Zn fxzz
70 -9.730505 1 Zn fxxx 15 7.228820 1 Zn px
80 -6.351853 1 Zn fxxx 83 -6.283861 1 Zn fxyy
85 -6.275467 1 Zn fxzz 18 4.943533 1 Zn px
Vector 155 Occ=0.000000D+00 E= 1.560692D+01
MO Center= 1.6D-02, -2.7D-01, 7.2D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.652045 1 Zn fyyz 77 -1.503795 1 Zn fyyz
69 -0.813702 1 Zn fzzz 87 0.640923 1 Zn fyyz
79 0.493498 1 Zn fzzz 62 -0.204481 1 Zn fxxz
89 -0.178336 1 Zn fzzz 72 0.142299 1 Zn fxxz
64 -0.093291 1 Zn fxyz 74 0.053992 1 Zn fxyz
Vector 156 Occ=0.000000D+00 E= 1.560711D+01
MO Center= 1.7D-02, -2.7D-01, 8.0D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.581582 1 Zn fyzz 78 -1.542768 1 Zn fyzz
66 -0.892297 1 Zn fyyy 88 0.575668 1 Zn fyzz
76 0.459399 1 Zn fyyy 86 -0.245849 1 Zn fyyy
71 -0.101988 1 Zn fxxy 61 0.081451 1 Zn fxxy
13 0.076985 1 Zn py 22 0.064471 1 Zn py
Vector 157 Occ=0.000000D+00 E= 1.562500D+01
MO Center= 1.7D-02, -2.8D-01, 2.2D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.247134 1 Zn fxyz 74 -2.468042 1 Zn fxyz
84 1.041709 1 Zn fxyz 38 0.178275 1 Zn dxz
112 0.176208 1 Zn gxyyz 107 0.172338 1 Zn gxxxz
114 0.169554 1 Zn gxzzz 62 -0.142742 1 Zn fxxz
32 -0.115433 1 Zn dxz 97 -0.109727 1 Zn gxyyz
Vector 158 Occ=0.000000D+00 E= 1.563021D+01
MO Center= 1.7D-02, -2.8D-01, 1.0D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.348519 1 Zn fxyy 65 -1.854923 1 Zn fxzz
73 -1.331132 1 Zn fxyy 75 1.118407 1 Zn fxzz
83 0.586918 1 Zn fxyy 85 -0.457834 1 Zn fxzz
37 0.208142 1 Zn dxy 106 0.197277 1 Zn gxxxy
111 0.197413 1 Zn gxyyy 113 0.190596 1 Zn gxyzz
Vector 159 Occ=0.000000D+00 E= 1.564382D+01
MO Center= 3.6D-02, -2.6D-01, 9.0D-08, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.698281 1 Zn gxxyy 110 7.718189 1 Zn gxxzz
117 7.690695 1 Zn gyyzz 6 7.298836 1 Zn s
4 -4.908580 1 Zn s 30 -3.954141 1 Zn dxx
33 -3.939509 1 Zn dyy 35 -3.951119 1 Zn dzz
105 3.863807 1 Zn gxxxx 119 3.855434 1 Zn gzzzz
Vector 160 Occ=0.000000D+00 E= 1.565568D+01
MO Center= 1.5D-02, -2.7D-01, -3.1D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.695374 1 Zn fxxz 72 -1.290547 1 Zn fxxz
82 0.871225 1 Zn fxxz 69 -0.722983 1 Zn fzzz
79 0.726073 1 Zn fzzz 77 0.566672 1 Zn fyyz
67 -0.453051 1 Zn fyyz 14 -0.406417 1 Zn pz
23 -0.364255 1 Zn pz 64 0.217291 1 Zn fxyz
Vector 161 Occ=0.000000D+00 E= 1.576161D+01
MO Center= 4.5D-02, -3.0D-01, 1.6D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.319464 1 Zn fxxy 71 -2.093594 1 Zn fxxy
13 0.935595 1 Zn py 65 0.821234 1 Zn fxzz
70 0.799203 1 Zn fxxx 12 -0.783118 1 Zn px
22 0.747946 1 Zn py 68 -0.701300 1 Zn fyzz
88 -0.666393 1 Zn fyzz 105 0.661741 1 Zn gxxxx
Vector 162 Occ=0.000000D+00 E= 1.577396D+01
MO Center= -1.2D-02, -2.8D-01, -2.0D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.285228 1 Zn px 70 -2.122948 1 Zn fxxx
65 -1.814554 1 Zn fxzz 21 1.793414 1 Zn px
85 -1.681278 1 Zn fxzz 83 -1.481184 1 Zn fxyy
15 1.433431 1 Zn px 63 -1.246695 1 Zn fxyy
61 1.095751 1 Zn fxxy 71 -1.050390 1 Zn fxxy
Vector 163 Occ=0.000000D+00 E= 1.701110D+01
MO Center= -2.1D+00, 3.8D-01, 9.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.318951 2 S py 127 -1.159973 2 S py
137 -0.912808 2 S py 140 0.569333 2 S py
143 -0.402344 2 S py 129 0.386487 2 S px
126 -0.339795 2 S px 136 -0.267797 2 S px
134 0.236945 2 S py 139 0.167712 2 S px
Vector 164 Occ=0.000000D+00 E= 1.701510D+01
MO Center= -2.1D+00, 3.8D-01, -9.5D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.362854 2 S pz 128 -1.198652 2 S pz
138 -0.942405 2 S pz 141 0.585612 2 S pz
144 -0.405102 2 S pz 135 0.244164 2 S pz
168 -0.196638 3 S pz 165 0.173553 3 S pz
175 0.133178 3 S pz 72 0.092003 1 Zn fxxz
Vector 165 Occ=0.000000D+00 E= 1.706678D+01
MO Center= 2.1D+00, 3.7D-01, -2.2D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.363260 3 S pz 165 -1.198672 3 S pz
175 -0.944775 3 S pz 178 0.590135 3 S pz
181 -0.413388 3 S pz 172 0.256487 3 S pz
131 0.197680 2 S pz 128 -0.173215 2 S pz
138 -0.139725 2 S pz 72 0.127628 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707428D+01
MO Center= 2.1D+00, 3.7D-01, 2.2D-08, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.317486 3 S py 164 -1.158876 3 S py
174 -0.913661 3 S py 177 0.571016 3 S py
180 -0.400852 3 S py 166 -0.376705 3 S px
163 0.331429 3 S px 173 0.260716 3 S px
171 0.232504 3 S py 176 -0.161299 3 S px
Vector 167 Occ=0.000000D+00 E= 1.724584D+01
MO Center= -2.1D+00, 3.7D-01, 8.5D-10, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.332959 2 S px 126 -1.152871 2 S px
136 -1.029894 2 S px 4 0.871788 1 Zn s
139 0.869831 2 S px 7 -0.767064 1 Zn s
12 0.513738 1 Zn px 5 0.497281 1 Zn s
3 0.444688 1 Zn s 15 0.432913 1 Zn px
Vector 168 Occ=0.000000D+00 E= 1.729689D+01
MO Center= 2.1D+00, 3.6D-01, 1.0D-09, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.344877 3 S px 163 -1.162493 3 S px
173 -1.045896 3 S px 176 0.910087 3 S px
12 0.708462 1 Zn px 7 0.607867 1 Zn s
15 0.580548 1 Zn px 4 -0.523057 1 Zn s
85 -0.489716 1 Zn fxzz 70 -0.469311 1 Zn fxxx
Vector 169 Occ=0.000000D+00 E= 1.934872D+01
MO Center= 1.7D-02, -2.7D-01, 2.1D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.903993 1 Zn gyyyz 103 -3.708722 1 Zn gyzzz
116 -2.124192 1 Zn gyyyz 118 2.018692 1 Zn gyzzz
97 -0.858936 1 Zn gxyyz 94 -0.587112 1 Zn gxxyz
112 0.467468 1 Zn gxyyz 109 0.319932 1 Zn gxxyz
99 0.217671 1 Zn gxzzz 114 -0.118454 1 Zn gxzzz
Vector 170 Occ=0.000000D+00 E= 1.934873D+01
MO Center= 1.7D-02, -2.7D-01, 1.9D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.706745 1 Zn gyyzz 117 -3.090239 1 Zn gyyzz
100 -0.999690 1 Zn gyyyy 104 -0.911582 1 Zn gzzzz
98 -0.757514 1 Zn gxyzz 115 0.551542 1 Zn gyyyy
119 0.503989 1 Zn gzzzz 113 0.412243 1 Zn gxyzz
93 0.304208 1 Zn gxxyy 96 0.294583 1 Zn gxyyy
Vector 171 Occ=0.000000D+00 E= 1.935060D+01
MO Center= 1.7D-02, -2.7D-01, 3.3D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.461602 1 Zn gxyyz 112 -4.605110 1 Zn gxyyz
99 -2.205768 1 Zn gxzzz 114 1.200336 1 Zn gxzzz
92 -0.614661 1 Zn gxxxz 101 0.403745 1 Zn gyyyz
103 -0.362556 1 Zn gyzzz 107 0.334266 1 Zn gxxxz
116 -0.219735 1 Zn gyyyz 118 0.197288 1 Zn gyzzz
Vector 172 Occ=0.000000D+00 E= 1.935065D+01
MO Center= 1.7D-02, -2.7D-01, 2.9D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.782721 1 Zn gxyzz 113 -4.235207 1 Zn gxyzz
96 -2.965797 1 Zn gxyyy 111 1.614448 1 Zn gxyyy
102 0.547398 1 Zn gyyzz 91 0.371045 1 Zn gxxxy
117 -0.296188 1 Zn gyyzz 106 -0.201598 1 Zn gxxxy
93 0.108630 1 Zn gxxyy 100 -0.109136 1 Zn gyyyy
Vector 173 Occ=0.000000D+00 E= 1.935357D+01
MO Center= 1.7D-02, -2.7D-01, 2.0D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.669899 1 Zn gxxyz 109 -4.722629 1 Zn gxxyz
103 -1.706414 1 Zn gyzzz 101 -1.180411 1 Zn gyyyz
118 0.926488 1 Zn gyzzz 116 0.640146 1 Zn gyyyz
92 -0.170445 1 Zn gxxxz 97 0.136435 1 Zn gxyyz
99 0.124880 1 Zn gxzzz 107 0.092511 1 Zn gxxxz
Vector 174 Occ=0.000000D+00 E= 1.935429D+01
MO Center= 1.7D-02, -2.7D-01, -9.4D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.089385 1 Zn gxxyy 95 -3.376601 1 Zn gxxzz
108 -2.769345 1 Zn gxxyy 110 1.843905 1 Zn gxxzz
100 -0.749892 1 Zn gyyyy 104 0.659279 1 Zn gzzzz
102 -0.574186 1 Zn gyyzz 115 0.409588 1 Zn gyyyy
119 -0.354542 1 Zn gzzzz 117 0.318321 1 Zn gyyzz
Vector 175 Occ=0.000000D+00 E= 1.935734D+01
MO Center= 1.7D-02, -2.7D-01, 5.1D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.054533 1 Zn gxxxz 99 -3.441617 1 Zn gxzzz
107 -2.220302 1 Zn gxxxz 114 1.863532 1 Zn gxzzz
97 -1.803039 1 Zn gxyyz 112 0.970625 1 Zn gxyyz
94 0.356305 1 Zn gxxyz 109 -0.194673 1 Zn gxxyz
103 -0.063967 1 Zn gyzzz 101 -0.054588 1 Zn gyyyz
Vector 176 Occ=0.000000D+00 E= 1.937229D+01
MO Center= 1.6D-02, -2.7D-01, -1.0D-09, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.953029 1 Zn gxxxy 98 -3.679621 1 Zn gxyzz
96 -2.707773 1 Zn gxyyy 106 -2.189249 1 Zn gxxxy
113 1.984979 1 Zn gxyzz 111 1.453557 1 Zn gxyyy
95 1.157736 1 Zn gxxzz 93 0.822331 1 Zn gxxyy
110 -0.625076 1 Zn gxxzz 108 -0.441920 1 Zn gxxyy
Vector 177 Occ=0.000000D+00 E= 1.937499D+01
MO Center= 1.7D-02, -2.7D-01, -3.6D-10, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.593862 1 Zn gxxzz 93 2.703087 1 Zn gxxyy
110 -2.509312 1 Zn gxxzz 108 -1.473936 1 Zn gxxyy
90 -1.233708 1 Zn gxxxx 91 -1.055148 1 Zn gxxxy
98 0.940986 1 Zn gxyzz 102 -0.900733 1 Zn gyyzz
96 0.737660 1 Zn gxyyy 105 0.697490 1 Zn gxxxx
Vector 178 Occ=0.000000D+00 E= 3.488946D+01
MO Center= 1.7D-02, -2.7D-01, 2.4D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.071813 1 Zn pz 72 -4.076745 1 Zn fxxz
77 -4.081209 1 Zn fyyz 79 -4.081639 1 Zn fzzz
62 -3.744861 1 Zn fxxz 67 -3.743180 1 Zn fyyz
69 -3.743025 1 Zn fzzz 23 2.946291 1 Zn pz
11 1.760945 1 Zn pz 17 1.751553 1 Zn pz
Vector 179 Occ=0.000000D+00 E= 3.491203D+01
MO Center= 1.7D-02, -2.7D-01, -2.7D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.093388 1 Zn py 71 -4.113688 1 Zn fxxy
76 -4.097793 1 Zn fyyy 78 -4.097526 1 Zn fyzz
61 -3.739694 1 Zn fxxy 66 -3.744783 1 Zn fyyy
68 -3.744864 1 Zn fyzz 22 2.970749 1 Zn py
10 1.762173 1 Zn py 16 1.764079 1 Zn py
Vector 180 Occ=0.000000D+00 E= 3.500882D+01
MO Center= 1.7D-02, -2.7D-01, -2.3D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.218897 1 Zn px 70 -4.202708 1 Zn fxxx
73 -4.176468 1 Zn fxyy 75 -4.166431 1 Zn fxzz
60 -3.750021 1 Zn fxxx 63 -3.758526 1 Zn fxyy
65 -3.761802 1 Zn fxzz 21 3.062293 1 Zn px
15 1.832149 1 Zn px 9 1.771945 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134982D+01
MO Center= 1.7D-02, -2.7D-01, -3.5D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.589051 1 Zn dyz 34 -17.189262 1 Zn dyz
94 14.592201 1 Zn gxxyz 101 14.592764 1 Zn gyyyz
103 14.592841 1 Zn gyzzz 109 10.801821 1 Zn gxxyz
116 10.801063 1 Zn gyyyz 118 10.800995 1 Zn gyzzz
40 -9.556994 1 Zn dyz 52 0.302597 1 Zn dyz
Vector 182 Occ=0.000000D+00 E= 4.135048D+01
MO Center= 1.7D-02, -2.7D-01, 3.0D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.671984 1 Zn dyy 47 -10.875216 1 Zn dzz
33 -8.885962 1 Zn dyy 35 8.273802 1 Zn dzz
95 -7.532808 1 Zn gxxzz 100 7.540205 1 Zn gyyyy
93 7.032707 1 Zn gxxyy 104 -7.025823 1 Zn gzzzz
110 -5.573891 1 Zn gxxzz 115 5.582472 1 Zn gyyyy
Vector 183 Occ=0.000000D+00 E= 4.136497D+01
MO Center= 1.7D-02, -2.7D-01, 1.5D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582519 1 Zn dxz 32 -17.228791 1 Zn dxz
92 14.592685 1 Zn gxxxz 97 14.594245 1 Zn gxyyz
99 14.594937 1 Zn gxzzz 107 10.823110 1 Zn gxxxz
112 10.820953 1 Zn gxyyz 114 10.820037 1 Zn gxzzz
38 -9.522937 1 Zn dxz 50 0.339160 1 Zn dxz
Vector 184 Occ=0.000000D+00 E= 4.137735D+01
MO Center= 1.7D-02, -2.7D-01, -1.0D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.567828 1 Zn dxy 31 -17.266404 1 Zn dxy
91 14.588123 1 Zn gxxxy 96 14.591892 1 Zn gxyyy
98 14.592748 1 Zn gxyzz 106 10.842984 1 Zn gxxxy
111 10.837586 1 Zn gxyyy 113 10.836427 1 Zn gxyzz
37 -9.482483 1 Zn dxy 49 0.387144 1 Zn dxy
Vector 185 Occ=0.000000D+00 E= 4.139610D+01
MO Center= 1.7D-02, -2.7D-01, 5.5D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.016382 1 Zn dxx 30 -9.976004 1 Zn dxx
90 8.399942 1 Zn gxxxx 102 -8.429644 1 Zn gyyzz
47 -7.160914 1 Zn dzz 117 -6.296044 1 Zn gyyzz
105 6.253427 1 Zn gxxxx 45 -5.804586 1 Zn dyy
35 5.532590 1 Zn dzz 36 -5.457619 1 Zn dxx
Vector 186 Occ=0.000000D+00 E= 4.673838D+01
MO Center= 1.7D-02, -2.7D-01, 5.5D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.980925 1 Zn gxxyy 110 27.985106 1 Zn gxxzz
117 27.990866 1 Zn gyyzz 30 -21.135384 1 Zn dxx
33 -21.146938 1 Zn dyy 35 -21.155131 1 Zn dzz
93 20.629375 1 Zn gxxyy 95 20.633914 1 Zn gxxzz
102 20.634233 1 Zn gyyzz 6 17.231538 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.429665D+01
MO Center= 1.7D-02, -2.7D-01, 1.3D-10, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.956160 1 Zn s 30 -26.446401 1 Zn dxx
33 -26.402608 1 Zn dyy 35 -26.399571 1 Zn dzz
108 25.674811 1 Zn gxxyy 110 25.671518 1 Zn gxxzz
117 25.655379 1 Zn gyyzz 3 20.819902 1 Zn s
6 20.208794 1 Zn s 5 -15.776780 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942416D+02
MO Center= -1.9D+00, 3.8D-01, 3.8D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.879249 2 S s 122 -1.673761 2 S s
120 -1.497760 2 S s 124 1.132531 2 S s
123 0.830003 2 S s 125 0.804176 2 S s
145 -0.560257 2 S dxx 148 -0.559998 2 S dyy
150 -0.559938 2 S dzz 158 -0.517682 3 S s
Vector 189 Occ=0.000000D+00 E= 1.942970D+02
MO Center= 1.8D+00, 3.7D-01, 3.4D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.879388 3 S s 159 -1.674491 3 S s
157 -1.497782 3 S s 161 1.127772 3 S s
162 0.862782 3 S s 160 0.827489 3 S s
182 -0.563524 3 S dxx 185 -0.562887 3 S dyy
187 -0.562457 3 S dzz 121 0.518013 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475168D+02
MO Center= 1.7D-02, -2.7D-01, -3.9D-13, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001185 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913557D+01
MO Center= -2.2D+00, 3.8D-01, -4.6D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654161 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910417D+01
MO Center= 2.2D+00, 3.7D-01, -1.3D-12, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654165 3 S s 157 0.410919 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246277D+01
MO Center= 1.7D-02, -2.7D-01, -3.4D-10, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986546 1 Zn s 3 -0.044943 1 Zn s
4 0.033515 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744081D+01
MO Center= 1.7D-02, -2.7D-01, 1.1D-08, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998884 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744040D+01
MO Center= 1.7D-02, -2.7D-01, -1.1D-08, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998884 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.743857D+01
MO Center= 1.7D-02, -2.7D-01, 6.5D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998861 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.216541D+00
MO Center= -2.2D+00, 3.8D-01, -7.8D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.591038 2 S s 122 0.521003 2 S s
121 -0.320542 2 S s 120 -0.119602 2 S s
124 0.027017 2 S s
Vector 9 Occ=1.000000D+00 E=-8.185039D+00
MO Center= 2.1D+00, 3.7D-01, -8.9D-10, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589774 3 S s 159 0.521865 3 S s
158 -0.320647 3 S s 157 -0.119632 3 S s
161 0.027202 3 S s
Vector 10 Occ=1.000000D+00 E=-6.174698D+00
MO Center= -2.2D+00, 3.8D-01, 3.1D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.672616 2 S px 126 0.359555 2 S px
130 -0.219230 2 S py 127 -0.117246 2 S py
136 0.056828 2 S px
Vector 11 Occ=1.000000D+00 E=-6.173324D+00
MO Center= -2.2D+00, 3.8D-01, 2.8D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.673174 2 S py 127 0.358921 2 S py
129 0.219437 2 S px 126 0.116946 2 S px
137 0.056318 2 S py
Vector 12 Occ=1.000000D+00 E=-6.171951D+00
MO Center= -2.2D+00, 3.8D-01, -3.0D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707921 2 S pz 128 0.377807 2 S pz
138 0.058887 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.155560D+00
MO Center= 2.2D+00, 3.7D-01, -8.3D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.662792 3 S py 164 0.354660 3 S py
166 -0.246104 3 S px 163 -0.131701 3 S px
174 0.056007 3 S py
Vector 14 Occ=1.000000D+00 E=-6.142776D+00
MO Center= 2.2D+00, 3.7D-01, -6.9D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.662939 3 S px 163 0.354614 3 S px
167 0.246197 3 S py 164 0.131682 3 S py
173 0.056355 3 S px
Vector 15 Occ=1.000000D+00 E=-6.137781D+00
MO Center= 2.2D+00, 3.7D-01, 1.4D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707593 3 S pz 165 0.378202 3 S pz
175 0.058772 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.096904D+00
MO Center= 1.6D-02, -2.7D-01, -7.9D-09, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622050 1 Zn s 4 0.315353 1 Zn s
5 -0.145894 1 Zn s 33 0.146325 1 Zn dyy
30 0.145459 1 Zn dxx 35 0.145908 1 Zn dzz
6 0.087180 1 Zn s 48 0.069572 1 Zn dxx
51 0.069159 1 Zn dyy 53 0.069107 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.489301D+00
MO Center= 1.6D-02, -2.7D-01, 1.0D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984607 1 Zn py 19 -0.026885 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.487727D+00
MO Center= 1.6D-02, -2.7D-01, -1.1D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984793 1 Zn pz 20 -0.026487 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.484992D+00
MO Center= 1.7D-02, -2.7D-01, -1.9D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985267 1 Zn px 18 -0.027976 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.169247D-01
MO Center= 1.7D+00, 2.9D-01, 7.5D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.662585 3 S s 160 -0.339564 3 S s
162 0.272404 3 S s 159 -0.210092 3 S s
30 0.181373 1 Zn dxx 124 0.151661 2 S s
31 0.102938 1 Zn dxy 158 0.097278 3 S s
35 -0.095755 1 Zn dzz 123 -0.078454 2 S s
Vector 21 Occ=1.000000D+00 E=-8.911868D-01
MO Center= -1.7D+00, 3.2D-01, 9.6D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.646749 2 S s 123 -0.333538 2 S s
125 0.279378 2 S s 122 -0.213249 2 S s
31 -0.198661 1 Zn dxy 161 -0.189330 3 S s
30 0.121491 1 Zn dxx 121 0.098035 2 S s
160 0.096139 3 S s 151 0.074726 2 S dxx
Vector 22 Occ=1.000000D+00 E=-7.680912D-01
MO Center= 1.1D-02, -2.7D-01, -1.5D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.843230 1 Zn dyy 35 -0.663903 1 Zn dzz
31 0.593350 1 Zn dxy 30 -0.174258 1 Zn dxx
51 0.107640 1 Zn dyy 49 0.081024 1 Zn dxy
53 -0.081266 1 Zn dzz 124 0.049228 2 S s
48 -0.025537 1 Zn dxx
Vector 23 Occ=1.000000D+00 E=-7.676790D-01
MO Center= 1.7D-02, -2.7D-01, 2.9D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.656894 1 Zn dyz 52 0.207269 1 Zn dyz
32 0.040834 1 Zn dxz 46 0.035737 1 Zn dyz
Vector 24 Occ=1.000000D+00 E=-7.662683D-01
MO Center= 1.9D-03, -2.6D-01, -1.6D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.496051 1 Zn dxy 35 0.319037 1 Zn dzz
33 -0.307972 1 Zn dyy 49 0.204537 1 Zn dxy
124 0.083589 2 S s 161 -0.067147 3 S s
123 -0.042650 2 S s 125 0.040799 2 S s
51 -0.039197 1 Zn dyy 53 0.039031 1 Zn dzz
Vector 25 Occ=1.000000D+00 E=-7.646811D-01
MO Center= 1.6D-02, -2.7D-01, 1.7D-06, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.637286 1 Zn dxz 50 0.223716 1 Zn dxz
34 -0.041755 1 Zn dyz 44 0.034254 1 Zn dxz
178 0.028178 3 S pz 141 -0.026238 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.616903D-01
MO Center= 1.7D-02, -1.9D-01, -6.6D-08, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.880816 1 Zn dxx 35 -0.595553 1 Zn dzz
33 -0.312474 1 Zn dyy 31 0.141092 1 Zn dxy
161 -0.138716 3 S s 124 -0.137192 2 S s
48 0.119691 1 Zn dxx 53 -0.081474 1 Zn dzz
123 0.069705 2 S s 160 0.069290 3 S s
Vector 27 Occ=1.000000D+00 E=-5.725293D-01
MO Center= -2.7D-01, 1.9D-01, -5.0D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.339585 1 Zn s 139 -0.311336 2 S px
176 0.274067 3 S px 3 0.172166 1 Zn s
136 -0.160572 2 S px 35 -0.150027 1 Zn dzz
125 0.140985 2 S s 124 0.137364 2 S s
173 0.137537 3 S px 161 0.128443 3 S s
Vector 28 Occ=1.000000D+00 E=-5.241035D-01
MO Center= 1.5D+00, 3.4D-01, 1.3D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.540276 3 S py 174 0.261649 3 S py
180 0.217895 3 S py 139 0.200984 2 S px
167 -0.179614 3 S py 176 0.110893 3 S px
162 0.099889 3 S s 136 0.097642 2 S px
164 -0.094561 3 S py 142 0.087264 2 S px
Vector 29 Occ=1.000000D+00 E=-5.190254D-01
MO Center= 7.7D-01, 2.8D-01, -2.4D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.420020 3 S px 139 0.270126 2 S px
177 -0.266096 3 S py 31 0.217364 1 Zn dxy
173 0.204151 3 S px 179 0.158434 3 S px
140 -0.143499 2 S py 136 0.142237 2 S px
166 -0.141111 3 S px 174 -0.128586 3 S py
Vector 30 Occ=1.000000D+00 E=-4.626203D-01
MO Center= 5.5D-01, 3.1D-01, 1.1D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.456921 3 S pz 141 0.332647 2 S pz
181 0.245191 3 S pz 175 0.220618 3 S pz
144 0.193528 2 S pz 138 0.161950 2 S pz
168 -0.152411 3 S pz 131 -0.111889 2 S pz
17 0.094377 1 Zn pz 20 0.083190 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.217606D-01
MO Center= -5.7D-01, 3.5D-01, 6.4D-07, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.470988 2 S pz 178 -0.364871 3 S pz
144 0.265208 2 S pz 138 0.229893 2 S pz
32 0.226856 1 Zn dxz 181 -0.187857 3 S pz
175 -0.176770 3 S pz 131 -0.157769 2 S pz
168 0.121311 3 S pz 128 -0.083703 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.064369D-01
MO Center= -2.0D+00, 3.2D-01, -1.0D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.521594 2 S py 143 0.306294 2 S py
137 0.254022 2 S py 139 0.215703 2 S px
130 -0.175689 2 S py 31 0.163280 1 Zn dxy
142 0.127992 2 S px 136 0.104707 2 S px
127 -0.093280 2 S py 129 -0.072327 2 S px
Vector 33 Occ=0.000000D+00 E=-2.886263D-01
MO Center= -4.2D-02, -5.3D-01, -1.8D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.460450 1 Zn s 176 -0.254067 3 S px
139 0.247101 2 S px 30 -0.240027 1 Zn dxx
142 0.197330 2 S px 179 -0.189505 3 S px
140 -0.182284 2 S py 16 0.168984 1 Zn py
177 -0.157559 3 S py 143 -0.150084 2 S py
Vector 34 Occ=0.000000D+00 E=-2.081255D-01
MO Center= -3.2D-02, -2.4D-01, 8.6D-06, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.586013 1 Zn pz 17 0.391504 1 Zn pz
20 0.328556 1 Zn pz 144 -0.202277 2 S pz
141 -0.201022 2 S pz 178 -0.199765 3 S pz
181 -0.181673 3 S pz 153 0.120306 2 S dxz
190 -0.110148 3 S dxz 138 -0.095494 2 S pz
Vector 35 Occ=0.000000D+00 E=-1.872881D-01
MO Center= -6.9D-02, 3.1D-01, -6.2D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.808125 1 Zn s 25 0.690710 1 Zn py
16 0.339033 1 Zn py 132 -0.271108 2 S s
19 0.269439 1 Zn py 169 -0.265299 3 S s
54 -0.219107 1 Zn dxx 139 -0.201532 2 S px
176 0.187727 3 S px 142 -0.182561 2 S px
Vector 36 Occ=0.000000D+00 E=-1.277581D-01
MO Center= -1.1D+00, -1.2D-01, 1.1D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.103185 1 Zn s 132 -1.010641 2 S s
8 -0.848222 1 Zn s 169 -0.767827 3 S s
4 -0.562649 1 Zn s 133 -0.311431 2 S px
25 0.282466 1 Zn py 170 0.272394 3 S px
142 -0.270664 2 S px 179 0.271018 3 S px
Vector 37 Occ=0.000000D+00 E=-1.210134D-01
MO Center= 8.2D-01, -2.5D-01, -2.4D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.635048 1 Zn px 27 0.510738 1 Zn px
162 -0.311300 3 S s 125 0.306407 2 S s
8 0.303990 1 Zn s 169 0.260818 3 S s
161 -0.253038 3 S s 7 -0.247947 1 Zn s
55 -0.209378 1 Zn dxy 133 0.209319 2 S px
Vector 38 Occ=0.000000D+00 E=-8.922649D-02
MO Center= -2.1D-01, -2.1D-02, -4.8D-06, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.841859 1 Zn py 7 -0.729109 1 Zn s
25 -0.422413 1 Zn py 132 0.346897 2 S s
134 0.315181 2 S py 169 0.312483 3 S s
54 0.232242 1 Zn dxx 170 -0.231307 3 S px
133 0.202363 2 S px 16 -0.192096 1 Zn py
Vector 39 Occ=0.000000D+00 E=-8.812059D-02
MO Center= -4.4D-01, 2.2D-02, 4.6D-06, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.856276 1 Zn pz 135 0.424460 2 S pz
26 -0.319287 1 Zn pz 17 -0.189913 1 Zn pz
172 0.168370 3 S pz 20 -0.157344 1 Zn pz
153 -0.109276 2 S dxz 141 -0.104371 2 S pz
58 -0.093305 1 Zn dyz 190 0.087579 3 S dxz
Vector 40 Occ=0.000000D+00 E=-6.992558D-02
MO Center= -1.4D+00, 5.7D-01, -1.2D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.402769 2 S px 170 -0.601064 3 S px
132 0.538715 2 S s 7 0.507658 1 Zn s
8 -0.495981 1 Zn s 54 -0.408869 1 Zn dxx
134 -0.387091 2 S py 57 -0.369169 1 Zn dyy
59 -0.366126 1 Zn dzz 171 0.309801 3 S py
Vector 41 Occ=0.000000D+00 E=-6.125731D-02
MO Center= 8.9D-01, 5.7D-01, -1.3D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -1.416627 3 S s 24 1.329688 1 Zn px
134 -1.266665 2 S py 132 1.243405 2 S s
170 1.192116 3 S px 171 1.088531 3 S py
133 0.457983 2 S px 143 0.324769 2 S py
142 0.217368 2 S px 7 -0.186810 1 Zn s
Vector 42 Occ=0.000000D+00 E=-5.559417D-02
MO Center= 1.8D-02, 3.4D-01, 3.4D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.392463 2 S pz 172 -1.014924 3 S pz
144 -0.498278 2 S pz 181 0.362810 3 S pz
29 -0.263202 1 Zn pz 141 -0.156285 2 S pz
178 0.134338 3 S pz 58 0.102484 1 Zn dyz
138 -0.093246 2 S pz 190 -0.083455 3 S dxz
Vector 43 Occ=0.000000D+00 E=-4.951300D-02
MO Center= 3.2D-01, -5.2D-01, 3.2D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.750554 1 Zn px 169 -2.225902 3 S s
132 1.520497 2 S s 7 1.102648 1 Zn s
55 -0.734422 1 Zn dxy 27 -0.724661 1 Zn px
180 0.519061 3 S py 125 0.494623 2 S s
170 0.472171 3 S px 142 0.408569 2 S px
Vector 44 Occ=0.000000D+00 E=-4.509208D-02
MO Center= 5.3D-01, 4.9D-02, -8.6D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.810283 3 S s 7 -2.039116 1 Zn s
170 -1.458159 3 S px 132 -1.252619 2 S s
24 -1.070112 1 Zn px 171 0.838813 3 S py
57 0.675184 1 Zn dyy 133 -0.649372 2 S px
28 -0.589972 1 Zn py 134 0.469100 2 S py
Vector 45 Occ=0.000000D+00 E=-4.233481D-02
MO Center= 2.3D-01, -1.1D-01, 6.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.379921 1 Zn dyz 172 1.174683 3 S pz
135 0.841812 2 S pz 29 -0.713029 1 Zn pz
181 -0.545242 3 S pz 144 -0.408435 2 S pz
26 -0.336559 1 Zn pz 192 0.194354 3 S dyz
155 0.160656 2 S dyz 52 -0.128066 1 Zn dyz
Vector 46 Occ=0.000000D+00 E=-4.124679D-02
MO Center= -4.1D-02, 5.0D-01, -3.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.093021 2 S s 24 2.481089 1 Zn px
7 -2.164655 1 Zn s 169 -2.126217 3 S s
133 1.900459 2 S px 170 1.234553 3 S px
134 0.640794 2 S py 143 -0.632183 2 S py
171 0.617254 3 S py 57 0.611586 1 Zn dyy
Vector 47 Occ=0.000000D+00 E=-3.677744D-02
MO Center= -3.6D-01, -9.0D-01, -3.7D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.965472 1 Zn s 7 -2.613931 1 Zn s
132 -2.272210 2 S s 169 -1.778758 3 S s
54 1.122733 1 Zn dxx 59 1.049587 1 Zn dzz
142 -0.575943 2 S px 57 0.555791 1 Zn dyy
179 0.503183 3 S px 134 0.479057 2 S py
Vector 48 Occ=0.000000D+00 E=-1.420278D-02
MO Center= 1.2D-01, -4.1D-01, 2.9D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.547023 3 S pz 29 -1.363102 1 Zn pz
135 1.302677 2 S pz 58 -1.055842 1 Zn dyz
26 -0.425932 1 Zn pz 181 -0.420884 3 S pz
56 0.224904 1 Zn dxz 153 -0.184393 2 S dxz
144 -0.179500 2 S pz 190 0.144488 3 S dxz
Vector 49 Occ=0.000000D+00 E=-1.397568D-02
MO Center= -4.6D-02, -2.9D-01, -2.9D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.612335 3 S s 132 -3.230158 2 S s
7 -2.397195 1 Zn s 27 -1.964925 1 Zn px
24 -1.921617 1 Zn px 171 -1.430887 3 S py
8 0.919527 1 Zn s 28 0.769506 1 Zn py
142 -0.546158 2 S px 125 0.540848 2 S s
Vector 50 Occ=0.000000D+00 E=-1.141353D-02
MO Center= 5.1D-01, 7.1D-01, 1.5D-05, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.281766 1 Zn s 169 2.690609 3 S s
132 -2.625816 2 S s 8 -1.928980 1 Zn s
24 -1.718910 1 Zn px 134 1.583005 2 S py
27 -1.270372 1 Zn px 28 -1.064372 1 Zn py
57 -0.952816 1 Zn dyy 171 0.693383 3 S py
Vector 51 Occ=0.000000D+00 E= 2.081251D-03
MO Center= 8.8D-02, -1.3D-01, 6.6D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.263232 1 Zn dxz 144 0.749913 2 S pz
181 -0.742813 3 S pz 135 -0.308715 2 S pz
190 -0.290643 3 S dxz 153 -0.289098 2 S dxz
155 0.218501 2 S dyz 192 -0.191049 3 S dyz
32 -0.177860 1 Zn dxz 29 0.132949 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 1.232677D-02
MO Center= -3.8D-02, -1.6D+00, -2.5D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.926503 1 Zn s 169 -6.127564 3 S s
132 -5.833149 2 S s 133 -2.774570 2 S px
170 2.694501 3 S px 8 -1.606935 1 Zn s
59 -1.233257 1 Zn dzz 54 -1.104543 1 Zn dxx
162 1.109617 3 S s 125 1.084780 2 S s
Vector 53 Occ=0.000000D+00 E= 4.811076D-02
MO Center= 3.1D-02, -8.4D-02, 6.3D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.598551 1 Zn pz 17 -0.913045 1 Zn pz
20 -0.743358 1 Zn pz 29 -0.709997 1 Zn pz
172 -0.557633 3 S pz 135 -0.534526 2 S pz
58 0.333562 1 Zn dyz 14 -0.303258 1 Zn pz
89 0.275557 1 Zn fzzz 87 0.272206 1 Zn fyyz
Vector 54 Occ=0.000000D+00 E= 6.155681D-02
MO Center= 1.0D-01, 1.8D-01, -1.7D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.899745 3 S s 170 -2.710753 3 S px
133 -2.410239 2 S px 24 -2.370151 1 Zn px
132 -1.893260 2 S s 142 1.547798 2 S px
55 1.413961 1 Zn dxy 7 -1.389060 1 Zn s
179 1.349725 3 S px 125 1.316262 2 S s
Vector 55 Occ=0.000000D+00 E= 6.227469D-02
MO Center= 1.4D-01, 4.9D-01, -4.8D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.205458 1 Zn s 169 -6.361604 3 S s
132 -6.083165 2 S s 25 4.115175 1 Zn py
170 2.947034 3 S px 133 -2.715746 2 S px
54 0.965084 1 Zn dxx 4 0.894446 1 Zn s
19 -0.801566 1 Zn py 16 -0.754329 1 Zn py
Vector 56 Occ=0.000000D+00 E= 9.396853D-02
MO Center= 2.2D-02, -5.5D-02, -4.8D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.165521 1 Zn px 169 -12.694589 3 S s
132 11.756055 2 S s 170 3.334314 3 S px
133 3.106069 2 S px 55 2.993560 1 Zn dxy
171 2.522115 3 S py 134 -2.356282 2 S py
162 -1.702028 3 S s 125 1.605383 2 S s
Vector 57 Occ=0.000000D+00 E= 9.993005D-02
MO Center= 6.8D-02, 6.4D-01, 1.6D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.322431 1 Zn s 132 -3.592941 2 S s
169 -2.751875 3 S s 59 -2.589656 1 Zn dzz
162 -2.492833 3 S s 125 -2.372608 2 S s
57 -2.184973 1 Zn dyy 142 -2.135799 2 S px
179 2.094210 3 S px 25 2.038516 1 Zn py
Vector 58 Occ=0.000000D+00 E= 1.514140D-01
MO Center= -3.0D-02, 3.5D-01, 5.1D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.990828 1 Zn dxx 169 -4.653398 3 S s
132 -1.875535 2 S s 57 1.845695 1 Zn dyy
162 -1.821214 3 S s 59 1.687273 1 Zn dzz
180 1.645875 3 S py 24 1.593295 1 Zn px
8 1.464754 1 Zn s 143 1.317521 2 S py
Vector 59 Occ=0.000000D+00 E= 1.717372D-01
MO Center= -2.5D-01, 8.2D-02, 1.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.359562 1 Zn px 132 3.972275 2 S s
169 -3.909444 3 S s 7 3.698104 1 Zn s
142 2.393184 2 S px 125 1.897245 2 S s
143 -1.787781 2 S py 54 -1.695360 1 Zn dxx
180 1.555987 3 S py 162 -1.334100 3 S s
Vector 60 Occ=0.000000D+00 E= 1.748878D-01
MO Center= -2.2D-01, 4.7D-01, -1.0D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.013439 2 S pz 135 -1.566602 2 S pz
181 -1.375991 3 S pz 172 0.933154 3 S pz
192 -0.699542 3 S dyz 141 -0.659199 2 S pz
178 0.460884 3 S pz 155 0.450871 2 S dyz
190 0.254812 3 S dxz 56 0.195950 1 Zn dxz
Vector 61 Occ=0.000000D+00 E= 1.813695D-01
MO Center= 7.7D-01, 2.6D-01, -5.6D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.469800 1 Zn s 54 -0.885828 1 Zn dxx
179 -0.842039 3 S px 169 0.821677 3 S s
125 0.744240 2 S s 142 0.705799 2 S px
189 0.704649 3 S dxy 193 0.658198 3 S dzz
59 -0.593493 1 Zn dzz 156 -0.495274 2 S dzz
Vector 62 Occ=0.000000D+00 E= 1.813793D-01
MO Center= 8.3D-03, 3.0D-01, 5.5D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.485874 2 S pz 135 -1.284493 2 S pz
192 0.936531 3 S dyz 153 -0.626809 2 S dxz
181 -0.619632 3 S pz 172 0.491110 3 S pz
141 -0.473497 2 S pz 190 -0.447529 3 S dxz
155 -0.391521 2 S dyz 50 0.228173 1 Zn dxz
Vector 63 Occ=0.000000D+00 E= 1.878437D-01
MO Center= -1.7D-01, -6.3D-01, -2.8D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.481353 1 Zn s 54 -4.384672 1 Zn dxx
57 -3.129312 1 Zn dyy 59 -3.091135 1 Zn dzz
179 -2.731924 3 S px 8 -2.138848 1 Zn s
142 1.866237 2 S px 169 1.657635 3 S s
162 1.557707 3 S s 24 -1.422925 1 Zn px
Vector 64 Occ=0.000000D+00 E= 1.910023D-01
MO Center= 1.9D-01, 6.8D-01, -2.2D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.031438 2 S px 7 1.969096 1 Zn s
125 1.965940 2 S s 162 -1.907563 3 S s
142 1.845421 2 S px 179 1.669783 3 S px
170 -1.479502 3 S px 180 -1.443790 3 S py
132 -1.418489 2 S s 171 1.277195 3 S py
Vector 65 Occ=0.000000D+00 E= 2.011340D-01
MO Center= 9.0D-01, 3.9D-01, 2.5D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.406351 3 S pz 172 2.212872 3 S pz
135 1.438622 2 S pz 144 -1.417031 2 S pz
29 -0.808050 1 Zn pz 178 0.720651 3 S pz
190 -0.555978 3 S dxz 155 -0.464125 2 S dyz
141 0.410324 2 S pz 153 0.323002 2 S dxz
Vector 66 Occ=0.000000D+00 E= 2.110318D-01
MO Center= -3.5D-01, 5.0D-01, -6.1D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.418283 1 Zn s 57 -2.198145 1 Zn dyy
169 -2.054796 3 S s 59 -1.968981 1 Zn dzz
143 -1.851204 2 S py 134 1.841209 2 S py
132 -1.762024 2 S s 54 -1.744388 1 Zn dxx
180 -1.720148 3 S py 170 1.710701 3 S px
Vector 67 Occ=0.000000D+00 E= 2.192495D-01
MO Center= -7.4D-01, 2.5D-01, -2.0D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.200268 2 S dyz 181 -0.849740 3 S pz
172 0.775714 3 S pz 192 0.751751 3 S dyz
144 -0.712246 2 S pz 135 0.696453 2 S pz
58 -0.526597 1 Zn dyz 29 -0.283284 1 Zn pz
178 0.281313 3 S pz 149 0.267011 2 S dyz
Vector 68 Occ=0.000000D+00 E= 2.442534D-01
MO Center= -3.2D-01, 1.7D-01, 8.3D-07, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.544783 1 Zn s 132 -3.835579 2 S s
169 -3.763967 3 S s 170 1.706837 3 S px
25 1.407048 1 Zn py 133 -1.376498 2 S px
59 -1.108722 1 Zn dzz 54 0.994763 1 Zn dxx
134 0.772586 2 S py 171 0.753198 3 S py
Vector 69 Occ=0.000000D+00 E= 2.772734D-01
MO Center= -5.6D-01, -1.4D-02, 1.0D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.466784 2 S s 132 -4.826594 2 S s
7 3.676386 1 Zn s 162 -3.026807 3 S s
169 2.074262 3 S s 124 -1.614763 2 S s
151 -1.381764 2 S dxx 179 -1.333458 3 S px
27 -1.306574 1 Zn px 24 -1.016517 1 Zn px
Vector 70 Occ=0.000000D+00 E= 2.815972D-01
MO Center= -2.9D-01, 3.1D-01, 4.2D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.253728 2 S pz 153 1.101954 2 S dxz
181 1.013063 3 S pz 190 -0.869471 3 S dxz
58 -0.758844 1 Zn dyz 135 -0.707588 2 S pz
172 -0.672848 3 S pz 56 0.378642 1 Zn dxz
17 -0.353850 1 Zn pz 141 -0.306741 2 S pz
Vector 71 Occ=0.000000D+00 E= 2.916024D-01
MO Center= 5.7D-01, 1.6D-02, -4.9D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.784625 1 Zn s 169 -6.438104 3 S s
162 5.244352 3 S s 132 -4.163597 2 S s
125 3.110118 2 S s 57 -2.360596 1 Zn dyy
59 -2.265670 1 Zn dzz 133 -1.807049 2 S px
170 1.738259 3 S px 54 -1.638944 1 Zn dxx
Vector 72 Occ=0.000000D+00 E= 3.397405D-01
MO Center= 3.1D-01, 4.8D-04, 9.2D-06, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.958193 1 Zn dxz 181 -1.417181 3 S pz
144 1.127805 2 S pz 50 -1.028712 1 Zn dxz
190 0.936023 3 S dxz 153 0.690849 2 S dxz
155 -0.578828 2 S dyz 192 0.578325 3 S dyz
32 0.476060 1 Zn dxz 172 0.440432 3 S pz
Vector 73 Occ=0.000000D+00 E= 3.681273D-01
MO Center= 2.4D-01, 5.9D-02, -7.2D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 7.554314 1 Zn px 132 5.597762 2 S s
169 -5.211520 3 S s 55 4.122770 1 Zn dxy
125 2.622607 2 S s 162 -2.632797 3 S s
133 1.610185 2 S px 171 1.355261 3 S py
170 1.334068 3 S px 180 -1.213385 3 S py
Vector 74 Occ=0.000000D+00 E= 4.004161D-01
MO Center= -2.0D-01, 1.5D-02, -6.3D-07, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.380718 1 Zn dxx 162 -2.735277 3 S s
169 -2.407266 3 S s 125 -1.840674 2 S s
143 1.319076 2 S py 7 1.304370 1 Zn s
24 1.167952 1 Zn px 180 1.100009 3 S py
5 1.022183 1 Zn s 170 1.004199 3 S px
Vector 75 Occ=0.000000D+00 E= 4.690517D-01
MO Center= -2.8D-01, 3.4D-01, 2.3D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.967434 2 S s 162 7.922910 3 S s
4 4.523347 1 Zn s 5 3.561896 1 Zn s
54 -3.401685 1 Zn dxx 142 3.113520 2 S px
179 -2.531884 3 S px 124 -2.138416 2 S s
57 1.918288 1 Zn dyy 59 1.853391 1 Zn dzz
Vector 76 Occ=0.000000D+00 E= 5.078831D-01
MO Center= 2.7D-01, -1.7D-01, -8.2D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.763333 3 S s 125 -5.342408 2 S s
24 -4.431257 1 Zn px 55 -3.444683 1 Zn dxy
179 -2.978861 3 S px 169 2.574224 3 S s
142 -2.512657 2 S px 132 -2.499479 2 S s
15 -2.145684 1 Zn px 18 -1.692687 1 Zn px
Vector 77 Occ=0.000000D+00 E= 5.136708D-01
MO Center= 9.6D-03, -2.2D-01, -4.3D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.722839 1 Zn dyz 58 -1.587441 1 Zn dyz
34 -1.354202 1 Zn dyz 40 0.655868 1 Zn dyz
135 0.300028 2 S pz 172 0.294884 3 S pz
116 0.273420 1 Zn gyyyz 109 0.271867 1 Zn gxxyz
118 0.273046 1 Zn gyzzz 46 -0.217701 1 Zn dyz
Vector 78 Occ=0.000000D+00 E= 5.231166D-01
MO Center= 3.8D-02, -1.9D-01, 1.5D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.145272 1 Zn s 162 -2.362176 3 S s
169 -2.007146 3 S s 53 1.390792 1 Zn dzz
59 -1.344563 1 Zn dzz 54 1.301025 1 Zn dxx
132 -1.279677 2 S s 51 -1.241867 1 Zn dyy
125 -0.996270 2 S s 179 0.920752 3 S px
Vector 79 Occ=0.000000D+00 E= 5.902825D-01
MO Center= 5.3D-02, -2.1D-01, 2.6D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.794197 1 Zn dxz 56 -1.445203 1 Zn dxz
32 -1.314595 1 Zn dxz 38 0.632273 1 Zn dxz
190 0.630164 3 S dxz 153 0.542411 2 S dxz
114 0.264569 1 Zn gxzzz 112 0.263142 1 Zn gxyyz
107 0.256851 1 Zn gxxxz 172 0.216968 3 S pz
Vector 80 Occ=0.000000D+00 E= 6.101728D-01
MO Center= -2.2D-02, -2.4D-01, 8.0D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.819112 1 Zn s 5 -9.397111 1 Zn s
54 -8.975786 1 Zn dxx 4 -8.212164 1 Zn s
57 -7.899166 1 Zn dyy 59 -7.805170 1 Zn dzz
162 3.744288 3 S s 125 3.339264 2 S s
3 -3.189252 1 Zn s 6 -2.041610 1 Zn s
Vector 81 Occ=0.000000D+00 E= 7.012784D-01
MO Center= 1.4D-02, 2.3D-01, -1.1D-06, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.037263 1 Zn px 49 -3.004356 1 Zn dxy
169 -2.968883 3 S s 132 2.648939 2 S s
162 1.806769 3 S s 55 1.738700 1 Zn dxy
125 -1.509358 2 S s 31 1.259747 1 Zn dxy
170 1.240058 3 S px 15 -1.220313 1 Zn px
Vector 82 Occ=0.000000D+00 E= 7.547984D-01
MO Center= 1.4D-02, -2.8D-01, 1.1D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.553180 1 Zn fxxz 17 1.542930 1 Zn pz
87 -1.398760 1 Zn fyyz 89 -1.377724 1 Zn fzzz
26 -1.348118 1 Zn pz 20 0.963927 1 Zn pz
14 0.872704 1 Zn pz 23 -0.352005 1 Zn pz
172 0.324548 3 S pz 135 0.308924 2 S pz
Vector 83 Occ=0.000000D+00 E= 7.631841D-01
MO Center= 6.1D-03, -2.7D-01, -1.3D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.147489 1 Zn s 169 -2.218078 3 S s
25 1.844984 1 Zn py 132 -1.852514 2 S s
54 -1.743907 1 Zn dxx 59 -1.715432 1 Zn dzz
16 -1.700080 1 Zn py 81 1.582050 1 Zn fxxy
162 1.553327 3 S s 57 -1.521460 1 Zn dyy
Vector 84 Occ=0.000000D+00 E= 7.878326D-01
MO Center= 6.9D-02, -2.9D-01, 3.2D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.166650 1 Zn px 169 -3.451653 3 S s
132 2.725305 2 S s 15 -2.624098 1 Zn px
80 1.898041 1 Zn fxxx 18 -1.881657 1 Zn px
83 1.814307 1 Zn fxyy 85 1.702868 1 Zn fxzz
170 1.532758 3 S px 12 -1.406863 1 Zn px
Vector 85 Occ=0.000000D+00 E= 8.476933D-01
MO Center= 4.3D-02, -4.6D-01, -9.2D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.871454 1 Zn s 5 3.716169 1 Zn s
54 3.685354 1 Zn dxx 132 -2.701586 2 S s
7 2.598939 1 Zn s 48 -2.293417 1 Zn dxx
169 -2.190534 3 S s 57 1.724065 1 Zn dyy
59 1.538992 1 Zn dzz 35 -1.267689 1 Zn dzz
Vector 86 Occ=0.000000D+00 E= 1.270575D+00
MO Center= -1.0D+00, 2.7D-01, -3.5D-07, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.945376 2 S s 162 -4.804121 3 S s
151 -3.223727 2 S dxx 154 -3.220910 2 S dyy
156 -3.212062 2 S dzz 191 1.684364 3 S dyy
193 1.677012 3 S dzz 188 1.661329 3 S dxx
132 -1.523072 2 S s 123 -1.317368 2 S s
Vector 87 Occ=0.000000D+00 E= 1.291817D+00
MO Center= 1.0D+00, 3.8D-01, 2.5D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.695615 3 S s 125 5.804254 2 S s
188 -3.349830 3 S dxx 7 3.287958 1 Zn s
191 -3.258688 3 S dyy 193 -3.213098 3 S dzz
4 3.020476 1 Zn s 169 -2.123195 3 S s
54 -1.771451 1 Zn dxx 151 -1.737695 2 S dxx
Vector 88 Occ=0.000000D+00 E= 1.353397D+00
MO Center= -6.0D-01, 2.0D-02, -4.6D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.476722 1 Zn fxxz 84 -1.287105 1 Zn fxyz
141 1.122913 2 S pz 144 -1.119440 2 S pz
138 -1.035575 2 S pz 135 0.708076 2 S pz
181 -0.552855 3 S pz 178 0.530786 3 S pz
89 -0.517597 1 Zn fzzz 175 -0.496002 3 S pz
Vector 89 Occ=0.000000D+00 E= 1.358676D+00
MO Center= 2.0D-01, 3.2D-02, 3.5D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.801239 1 Zn fxyy 125 1.255326 2 S s
85 -1.032681 1 Zn fxzz 180 -0.916306 3 S py
177 0.900732 3 S py 174 -0.839828 3 S py
24 0.714953 1 Zn px 140 -0.710970 2 S py
137 0.675289 2 S py 55 0.664687 1 Zn dxy
Vector 90 Occ=0.000000D+00 E= 1.370470D+00
MO Center= 5.8D-01, -6.3D-02, -2.5D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.082507 1 Zn fxyz 181 -0.982587 3 S pz
178 0.962578 3 S pz 175 -0.901191 3 S pz
82 0.638600 1 Zn fxxz 172 0.562084 3 S pz
56 0.390961 1 Zn dxz 184 0.299443 3 S dxz
87 -0.285483 1 Zn fyyz 144 0.266508 2 S pz
Vector 91 Occ=0.000000D+00 E= 1.380431D+00
MO Center= 2.0D-02, -2.7D-01, -1.8D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.466468 1 Zn fyyz 89 -0.799091 1 Zn fzzz
77 -0.171360 1 Zn fyyz 82 -0.144203 1 Zn fxxz
84 0.090487 1 Zn fxyz 20 0.079833 1 Zn pz
181 -0.077913 3 S pz 186 -0.076660 3 S dyz
178 0.076137 3 S pz 175 -0.070605 3 S pz
Vector 92 Occ=0.000000D+00 E= 1.380445D+00
MO Center= 1.5D-02, -2.7D-01, 3.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.416105 1 Zn fyzz 86 -0.843888 1 Zn fyyy
162 -0.332949 3 S s 125 -0.217597 2 S s
78 -0.164236 1 Zn fyzz 143 0.147532 2 S py
180 0.134899 3 S py 4 -0.131567 1 Zn s
54 0.126244 1 Zn dxx 140 -0.115765 2 S py
Vector 93 Occ=0.000000D+00 E= 1.401577D+00
MO Center= -2.4D-01, 9.6D-02, 7.5D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.992572 3 S s 7 3.676943 1 Zn s
125 3.638562 2 S s 4 -2.981586 1 Zn s
5 -2.325691 1 Zn s 54 -2.329588 1 Zn dxx
59 -1.671160 1 Zn dzz 132 -1.596916 2 S s
57 -1.580251 1 Zn dyy 3 -1.446722 1 Zn s
Vector 94 Occ=0.000000D+00 E= 1.459897D+00
MO Center= -2.7D-01, 1.4D-01, 3.1D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.870285 1 Zn fxzz 169 1.124551 3 S s
140 -1.095578 2 S py 4 1.048087 1 Zn s
137 1.007431 2 S py 7 -0.923338 1 Zn s
143 0.926376 2 S py 24 -0.895953 1 Zn px
5 0.812900 1 Zn s 132 -0.712500 2 S s
Vector 95 Occ=0.000000D+00 E= 1.499484D+00
MO Center= -3.9D-01, 2.4D-01, -4.2D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.019186 1 Zn fxyz 141 1.379463 2 S pz
138 -1.207877 2 S pz 178 -1.093061 3 S pz
144 -1.029421 2 S pz 175 0.966133 3 S pz
181 0.803174 3 S pz 135 0.582705 2 S pz
172 -0.435938 3 S pz 131 0.273104 2 S pz
Vector 96 Occ=0.000000D+00 E= 1.511360D+00
MO Center= 3.9D-01, 2.8D-01, 9.6D-07, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.701709 1 Zn s 5 3.199604 1 Zn s
48 2.205442 1 Zn dxx 3 2.077701 1 Zn s
7 -2.033063 1 Zn s 57 1.991890 1 Zn dyy
59 1.997128 1 Zn dzz 54 1.916588 1 Zn dxx
177 1.472964 3 S py 51 1.389914 1 Zn dyy
Vector 97 Occ=0.000000D+00 E= 1.559109D+00
MO Center= -2.2D-01, 2.0D-01, -7.2D-07, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.383526 1 Zn s 5 2.448212 1 Zn s
7 -1.814015 1 Zn s 54 1.650298 1 Zn dxx
57 1.573401 1 Zn dyy 59 1.569284 1 Zn dzz
3 1.457722 1 Zn s 83 1.402721 1 Zn fxyy
48 1.170846 1 Zn dxx 51 1.081491 1 Zn dyy
Vector 98 Occ=0.000000D+00 E= 1.579951D+00
MO Center= 4.3D-01, 1.6D-01, 2.8D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.597255 1 Zn fxxz 178 -1.328449 3 S pz
175 1.116799 3 S pz 181 1.045571 3 S pz
141 -0.957367 2 S pz 138 0.800418 2 S pz
144 0.786514 2 S pz 172 -0.667043 3 S pz
135 -0.518591 2 S pz 89 -0.514221 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.602275D+00
MO Center= 1.7D-01, -1.9D-01, 1.4D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.689265 1 Zn s 5 10.696846 1 Zn s
7 -8.327287 1 Zn s 54 7.533382 1 Zn dxx
57 6.993250 1 Zn dyy 59 6.956718 1 Zn dzz
3 6.383981 1 Zn s 48 4.920258 1 Zn dxx
51 4.816781 1 Zn dyy 53 4.802738 1 Zn dzz
Vector 100 Occ=0.000000D+00 E= 1.840533D+00
MO Center= -1.3D+00, 1.5D-01, -5.0D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.887698 1 Zn s 139 -1.685741 2 S px
125 1.431195 2 S s 7 1.325055 1 Zn s
48 1.259790 1 Zn dxx 81 1.213117 1 Zn fxxy
85 1.194170 1 Zn fxzz 169 -1.102682 3 S s
136 0.973134 2 S px 154 -0.924484 2 S dyy
Vector 101 Occ=0.000000D+00 E= 1.864468D+00
MO Center= 1.4D+00, 1.4D-01, -2.5D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.622760 3 S px 85 -1.498919 1 Zn fxzz
4 1.398556 1 Zn s 48 1.108219 1 Zn dxx
132 -0.996364 2 S s 24 -0.919502 1 Zn px
191 -0.896165 3 S dyy 81 0.888389 1 Zn fxxy
173 -0.872100 3 S px 83 -0.793336 1 Zn fxyy
Vector 102 Occ=0.000000D+00 E= 1.879941D+00
MO Center= -1.1D+00, 3.8D-01, 2.2D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.576358 2 S dyz 155 -0.997751 2 S dyz
186 -0.877430 3 S dyz 84 -0.581777 1 Zn fxyz
192 0.550438 3 S dyz 147 0.516119 2 S dxz
153 -0.322570 2 S dxz 184 0.307114 3 S dxz
190 -0.194724 3 S dxz 181 -0.127919 3 S pz
Vector 103 Occ=0.000000D+00 E= 1.884007D+00
MO Center= -1.6D+00, 3.8D-01, 1.9D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.912514 2 S dzz 148 -0.790874 2 S dyy
162 0.604304 3 S s 156 -0.568043 2 S dzz
154 0.519131 2 S dyy 146 -0.512051 2 S dxy
83 0.491412 1 Zn fxyy 55 -0.333880 1 Zn dxy
152 0.326756 2 S dxy 187 -0.324331 3 S dzz
Vector 104 Occ=0.000000D+00 E= 1.893339D+00
MO Center= 1.1D+00, 3.5D-01, -6.6D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.585186 3 S dyz 192 -1.021666 3 S dyz
149 0.903774 2 S dyz 155 -0.586548 2 S dyz
184 -0.504000 3 S dxz 190 0.322166 3 S dxz
147 0.263756 2 S dxz 58 0.204374 1 Zn dyz
82 -0.195659 1 Zn fxxz 87 0.196377 1 Zn fyyz
Vector 105 Occ=0.000000D+00 E= 1.903318D+00
MO Center= 1.5D+00, 3.1D-01, 3.6D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.124617 2 S s 162 1.071299 3 S s
193 -1.018104 3 S dzz 7 1.012069 1 Zn s
176 0.801273 3 S px 187 0.772404 3 S dzz
185 -0.767406 3 S dyy 81 0.712234 1 Zn fxxy
188 -0.540223 3 S dxx 48 0.500276 1 Zn dxx
Vector 106 Occ=0.000000D+00 E= 2.018665D+00
MO Center= -1.8D+00, 3.1D-01, 1.1D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.738016 2 S dxz 153 -1.412364 2 S dxz
82 0.762135 1 Zn fxxz 149 -0.540998 2 S dyz
84 -0.479005 1 Zn fxyz 155 0.439272 2 S dyz
56 -0.385567 1 Zn dxz 89 -0.355719 1 Zn fzzz
184 -0.345440 3 S dxz 40 -0.315591 1 Zn dyz
Vector 107 Occ=0.000000D+00 E= 2.035733D+00
MO Center= -1.3D+00, 3.2D-01, 1.4D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.754888 3 S s 146 1.433319 2 S dxy
152 -1.263614 2 S dxy 125 1.161665 2 S s
54 -1.075572 1 Zn dxx 183 -0.705578 3 S dxy
7 0.678626 1 Zn s 189 0.620321 3 S dxy
48 -0.563687 1 Zn dxx 143 -0.527624 2 S py
Vector 108 Occ=0.000000D+00 E= 2.048560D+00
MO Center= 1.3D+00, 2.9D-01, 1.2D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -1.380379 3 S dxy 125 1.346757 2 S s
189 1.249264 3 S dxy 24 1.146849 1 Zn px
55 0.833222 1 Zn dxy 169 -0.815307 3 S s
83 0.767832 1 Zn fxyy 37 0.706733 1 Zn dxy
132 0.694806 2 S s 31 -0.657318 1 Zn dxy
Vector 109 Occ=0.000000D+00 E= 2.055454D+00
MO Center= 1.8D+00, 3.2D-01, -1.2D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.752863 3 S dxz 190 -1.476305 3 S dxz
84 -0.754914 1 Zn fxyz 186 0.588439 3 S dyz
56 -0.504843 1 Zn dxz 82 -0.496324 1 Zn fxxz
192 -0.493178 3 S dyz 50 -0.455755 1 Zn dxz
147 0.381948 2 S dxz 153 -0.347450 2 S dxz
Vector 110 Occ=0.000000D+00 E= 2.093654D+00
MO Center= 1.3D-02, -2.4D-01, -9.9D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.685838 1 Zn dyz 34 -3.938057 1 Zn dyz
52 2.413119 1 Zn dyz 109 1.505294 1 Zn gxxyz
116 1.510565 1 Zn gyyyz 118 1.512254 1 Zn gyzzz
46 -1.372803 1 Zn dyz 58 -0.823591 1 Zn dyz
94 0.214679 1 Zn gxxyz 101 0.213605 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.096521D+00
MO Center= 1.4D-02, -2.4D-01, 7.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.487906 1 Zn dyy 41 -2.190023 1 Zn dzz
33 -2.099637 1 Zn dyy 35 1.832608 1 Zn dzz
51 1.289243 1 Zn dyy 53 -1.128026 1 Zn dzz
7 -0.878360 1 Zn s 110 -0.798967 1 Zn gxxzz
115 0.800935 1 Zn gyyyy 45 -0.727243 1 Zn dyy
Vector 112 Occ=0.000000D+00 E= 2.153731D+00
MO Center= 1.8D-02, -3.0D-01, 7.2D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.852275 1 Zn dxz 32 -4.119279 1 Zn dxz
50 2.757706 1 Zn dxz 112 1.554628 1 Zn gxyyz
114 1.561675 1 Zn gxzzz 107 1.545944 1 Zn gxxxz
44 -1.424386 1 Zn dxz 56 -1.131839 1 Zn dxz
153 0.250814 2 S dxz 92 0.223261 1 Zn gxxxz
Vector 113 Occ=0.000000D+00 E= 2.219858D+00
MO Center= 3.5D-02, -1.6D-01, -4.7D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.503168 1 Zn dxy 31 -3.913736 1 Zn dxy
49 3.434996 1 Zn dxy 24 -2.986617 1 Zn px
169 2.705000 3 S s 132 -1.984990 2 S s
55 -1.506802 1 Zn dxy 176 1.492627 3 S px
113 1.454872 1 Zn gxyzz 111 1.445487 1 Zn gxyyy
Vector 114 Occ=0.000000D+00 E= 2.239942D+00
MO Center= -1.3D-02, -3.5D-02, -1.6D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.182788 1 Zn dxx 4 -2.686187 1 Zn s
5 -2.513308 1 Zn s 139 -1.814220 2 S px
37 -1.739187 1 Zn dxy 54 -1.580870 1 Zn dxx
81 1.571618 1 Zn fxxy 31 1.518350 1 Zn dxy
36 1.471054 1 Zn dxx 151 -1.404902 2 S dxx
Vector 115 Occ=0.000000D+00 E= 2.347468D+00
MO Center= -3.9D-01, 1.8D-01, -4.9D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.488030 2 S s 15 1.896032 1 Zn px
162 -1.837910 3 S s 85 -1.643055 1 Zn fxzz
18 1.437281 1 Zn px 176 1.232199 3 S px
139 1.181161 2 S px 37 -1.147477 1 Zn dxy
83 -1.101953 1 Zn fxyy 55 1.083376 1 Zn dxy
Vector 116 Occ=0.000000D+00 E= 2.408120D+00
MO Center= 4.2D-01, -1.3D-01, 4.3D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.944914 1 Zn s 36 -2.450438 1 Zn dxx
162 -2.376420 3 S s 30 2.171128 1 Zn dxx
54 1.922719 1 Zn dxx 169 -1.790896 3 S s
125 -1.561477 2 S s 132 -1.451245 2 S s
48 -1.367655 1 Zn dxx 41 1.329888 1 Zn dzz
Vector 117 Occ=0.000000D+00 E= 3.583401D+00
MO Center= -2.3D-01, 3.5D-01, 2.6D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.778074 2 S s 125 5.359891 2 S s
161 -5.182494 3 S s 162 -4.798465 3 S s
151 -2.648545 2 S dxx 154 -2.550129 2 S dyy
156 -2.536988 2 S dzz 188 2.383427 3 S dxx
123 -2.296375 2 S s 191 2.288661 3 S dyy
Vector 118 Occ=0.000000D+00 E= 3.628610D+00
MO Center= 1.8D-01, 3.6D-01, 2.4D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.476993 3 S s 125 5.867026 2 S s
161 5.573930 3 S s 124 5.085970 2 S s
7 3.694923 1 Zn s 188 -2.754420 3 S dxx
191 -2.748917 3 S dyy 193 -2.762182 3 S dzz
156 -2.521084 2 S dzz 151 -2.492694 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.738735D+00
MO Center= 1.6D-02, -2.8D-01, -4.8D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.461584 1 Zn fxxz 77 1.421263 1 Zn fyyz
79 1.411612 1 Zn fzzz 14 -1.222166 1 Zn pz
87 -0.934476 1 Zn fyyz 89 -0.933520 1 Zn fzzz
82 -0.919669 1 Zn fxxz 17 0.538563 1 Zn pz
26 -0.493777 1 Zn pz 23 -0.399210 1 Zn pz
Vector 120 Occ=0.000000D+00 E= 3.769715D+00
MO Center= 1.2D-02, -2.8D-01, -6.0D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.142150 1 Zn s 125 1.585063 2 S s
162 1.542361 3 S s 76 -1.419334 1 Zn fyyy
78 -1.412068 1 Zn fyzz 71 -1.378807 1 Zn fxxy
13 1.179906 1 Zn py 81 1.088851 1 Zn fxxy
54 -0.968951 1 Zn dxx 86 0.956232 1 Zn fyyy
Vector 121 Occ=0.000000D+00 E= 3.901521D+00
MO Center= 4.9D-02, -2.5D-01, -1.4D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.534527 1 Zn fxzz 73 1.467008 1 Zn fxyy
70 1.327137 1 Zn fxxx 12 -1.205351 1 Zn px
80 -1.078857 1 Zn fxxx 83 -0.941312 1 Zn fxyy
161 0.945324 3 S s 85 -0.882309 1 Zn fxzz
24 -0.845401 1 Zn px 132 -0.622075 2 S s
Vector 122 Occ=0.000000D+00 E= 4.196247D+00
MO Center= 1.1D-02, -3.0D-01, 4.5D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.434662 1 Zn s 3 14.573931 1 Zn s
48 11.138189 1 Zn dxx 51 10.994765 1 Zn dyy
53 10.976196 1 Zn dzz 6 -10.514075 1 Zn s
5 9.349121 1 Zn s 7 -6.468439 1 Zn s
54 6.218610 1 Zn dxx 57 6.171215 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665882D+00
MO Center= 1.6D-02, -2.7D-01, -1.1D-08, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.884521 1 Zn fyyz 87 -1.591696 1 Zn fyyz
79 -0.883647 1 Zn fzzz 89 0.493118 1 Zn fzzz
72 -0.241189 1 Zn fxxz 67 0.161088 1 Zn fyyz
82 0.137261 1 Zn fxxz 69 -0.049525 1 Zn fzzz
20 -0.037258 1 Zn pz 17 0.030566 1 Zn pz
Vector 124 Occ=0.000000D+00 E= 4.666294D+00
MO Center= 1.6D-02, -2.7D-01, -1.0D-08, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.809396 1 Zn fyzz 88 -1.552419 1 Zn fyzz
76 -0.968835 1 Zn fyyy 86 0.538857 1 Zn fyyy
68 0.157092 1 Zn fyzz 71 0.115940 1 Zn fxxy
81 -0.064283 1 Zn fxxy 66 -0.054104 1 Zn fyyy
162 0.043544 3 S s 19 -0.040020 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.701055D+00
MO Center= 1.5D-02, -2.6D-01, -1.9D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.646240 1 Zn fxyz 84 -2.665200 1 Zn fxyz
64 0.261317 1 Zn fxyz 153 -0.157080 2 S dxz
190 -0.146897 3 S dxz 72 -0.143618 1 Zn fxxz
56 -0.134668 1 Zn dxz 50 -0.078987 1 Zn dxz
82 0.079317 1 Zn fxxz 147 0.067107 2 S dxz
Vector 126 Occ=0.000000D+00 E= 4.712678D+00
MO Center= 1.6D-02, -2.6D-01, -1.9D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.581552 1 Zn fxyy 75 -2.030711 1 Zn fxzz
83 -1.433354 1 Zn fxyy 85 1.252329 1 Zn fxzz
24 -0.417293 1 Zn px 55 -0.314803 1 Zn dxy
125 -0.311921 2 S s 169 0.310203 3 S s
162 0.299828 3 S s 132 -0.291025 2 S s
Vector 127 Occ=0.000000D+00 E= 4.764238D+00
MO Center= 1.9D-02, -2.7D-01, 6.4D-08, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.940837 1 Zn fxxz 82 -1.734814 1 Zn fxxz
79 -0.831801 1 Zn fzzz 89 0.574853 1 Zn fzzz
77 -0.517559 1 Zn fyyz 87 0.382257 1 Zn fyyz
190 -0.233310 3 S dxz 74 0.231308 1 Zn fxyz
153 0.199772 2 S dxz 62 0.166954 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 4.934657D+00
MO Center= -9.3D-03, -2.1D-01, -6.2D-08, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.028428 1 Zn fxxy 81 -2.124804 1 Zn fxxy
48 -1.577605 1 Zn dxx 78 -0.812107 1 Zn fyzz
3 -0.747948 1 Zn s 4 -0.740175 1 Zn s
88 0.734236 1 Zn fyzz 6 0.694008 1 Zn s
76 -0.663594 1 Zn fyyy 139 0.636926 2 S px
Vector 129 Occ=0.000000D+00 E= 4.971838D+00
MO Center= 4.1D-02, -2.9D-01, 6.6D-09, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.016156 1 Zn fxzz 85 -1.975925 1 Zn fxzz
83 -1.441665 1 Zn fxyy 70 -1.368077 1 Zn fxxx
73 1.332937 1 Zn fxyy 15 0.972713 1 Zn px
162 -0.941233 3 S s 176 0.672181 3 S px
18 0.648159 1 Zn px 80 0.639182 1 Zn fxxx
Vector 130 Occ=0.000000D+00 E= 5.999659D+00
MO Center= 1.7D-02, -2.7D-01, 8.2D-09, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.313661 1 Zn dyz 40 -3.956347 1 Zn dyz
116 -3.402486 1 Zn gyyyz 118 -3.399710 1 Zn gyzzz
109 -3.372112 1 Zn gxxyz 46 1.680290 1 Zn dyz
52 -1.376400 1 Zn dyz 58 0.424089 1 Zn dyz
94 -0.068337 1 Zn gxxyz 103 -0.063029 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 6.002053D+00
MO Center= 1.7D-02, -2.6D-01, 6.2D-09, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.771915 1 Zn dyy 35 -2.537675 1 Zn dzz
39 -2.072587 1 Zn dyy 41 1.883080 1 Zn dzz
115 -1.781131 1 Zn gyyyy 110 1.739799 1 Zn gxxzz
108 -1.627962 1 Zn gxxyy 119 1.614533 1 Zn gzzzz
45 0.882234 1 Zn dyy 47 -0.797158 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.047189D+00
MO Center= 1.6D-02, -2.8D-01, 1.4D-07, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.484923 1 Zn dxz 38 -4.126995 1 Zn dxz
112 -3.476193 1 Zn gxyyz 114 -3.489915 1 Zn gxzzz
107 -3.415144 1 Zn gxxxz 44 1.740906 1 Zn dxz
50 -1.574256 1 Zn dxz 56 0.596087 1 Zn dxz
190 -0.083626 3 S dxz 153 -0.081513 2 S dxz
Vector 133 Occ=0.000000D+00 E= 6.094304D+00
MO Center= 1.6D-02, -2.6D-01, -1.1D-07, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.687419 1 Zn dxy 37 -4.329808 1 Zn dxy
113 -3.596513 1 Zn gxyzz 111 -3.576938 1 Zn gxyyy
106 -3.442240 1 Zn gxxxy 49 -1.862419 1 Zn dxy
43 1.811631 1 Zn dxy 24 1.518174 1 Zn px
169 -1.247071 3 S s 132 1.139562 2 S s
Vector 134 Occ=0.000000D+00 E= 6.173271D+00
MO Center= 1.8D-02, -3.2D-01, 1.1D-08, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.488081 1 Zn dxx 36 -2.749267 1 Zn dxx
105 -2.124709 1 Zn gxxxx 117 1.981756 1 Zn gyyzz
35 -1.950376 1 Zn dzz 7 1.652818 1 Zn s
33 -1.527907 1 Zn dyy 41 1.466608 1 Zn dzz
108 -1.405079 1 Zn gxxyy 48 -1.392658 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.081428D+00
MO Center= 1.7D-02, -2.7D-01, 9.7D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.932418 1 Zn gyyzz 115 -0.818402 1 Zn gyyyy
119 -0.746055 1 Zn gzzzz 102 -0.716883 1 Zn gyyzz
4 -0.469074 1 Zn s 108 0.328020 1 Zn gxxyy
113 0.181282 1 Zn gxyzz 48 -0.170589 1 Zn dxx
51 -0.169645 1 Zn dyy 53 -0.170371 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.081453D+00
MO Center= 1.7D-02, -2.7D-01, 9.6D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.323470 1 Zn gyyyz 118 -3.172475 1 Zn gyzzz
101 -0.511925 1 Zn gyyyz 103 0.487889 1 Zn gyzzz
109 -0.465786 1 Zn gxxyz 112 0.220638 1 Zn gxyyz
94 0.071322 1 Zn gxxyz 114 -0.049310 1 Zn gxzzz
97 -0.033999 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.083733D+00
MO Center= 1.7D-02, -2.7D-01, 1.5D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.270999 1 Zn gxyyz 114 -1.765808 1 Zn gxzzz
97 -1.119579 1 Zn gxyyz 107 -0.662714 1 Zn gxxxz
99 0.271331 1 Zn gxzzz 116 -0.112361 1 Zn gyyyz
109 0.103126 1 Zn gxxyz 92 0.101590 1 Zn gxxxz
118 0.078452 1 Zn gyzzz
Vector 138 Occ=0.000000D+00 E= 7.083847D+00
MO Center= 1.7D-02, -2.7D-01, 1.1D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.593071 1 Zn gxyzz 111 -2.561766 1 Zn gxyyy
98 -1.014640 1 Zn gxyzz 96 0.394403 1 Zn gxyyy
106 0.365006 1 Zn gxxxy 117 -0.137170 1 Zn gyyzz
91 -0.056018 1 Zn gxxxy
Vector 139 Occ=0.000000D+00 E= 7.087498D+00
MO Center= 1.7D-02, -2.7D-01, 1.6D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.366245 1 Zn gxxyz 118 -1.417025 1 Zn gyzzz
94 -1.130277 1 Zn gxxyz 116 -1.006819 1 Zn gyyyz
103 0.220796 1 Zn gyzzz 107 -0.219635 1 Zn gxxxz
114 0.219236 1 Zn gxzzz 101 0.157722 1 Zn gyyyz
99 -0.033932 1 Zn gxzzz 92 0.033578 1 Zn gxxxz
Vector 140 Occ=0.000000D+00 E= 7.088300D+00
MO Center= 1.7D-02, -2.7D-01, -3.8D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.424392 1 Zn gxxyy 110 -2.718810 1 Zn gxxzz
93 -0.672191 1 Zn gxxyy 115 -0.635095 1 Zn gyyyy
119 0.536319 1 Zn gzzzz 117 -0.496816 1 Zn gyyzz
95 0.422868 1 Zn gxxzz 105 -0.270915 1 Zn gxxxx
4 -0.114489 1 Zn s 100 0.102175 1 Zn gyyyy
Vector 141 Occ=0.000000D+00 E= 7.093685D+00
MO Center= 1.7D-02, -2.7D-01, -5.5D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.465638 1 Zn gxxxz 114 -2.937700 1 Zn gxzzz
112 -1.199511 1 Zn gxyyz 92 -0.520858 1 Zn gxxxz
109 0.490200 1 Zn gxxyz 99 0.462927 1 Zn gxzzz
97 0.195965 1 Zn gxyyz 32 -0.106698 1 Zn dxz
118 -0.097560 1 Zn gyzzz 38 0.089984 1 Zn dxz
Vector 142 Occ=0.000000D+00 E= 7.116172D+00
MO Center= 1.8D-02, -2.7D-01, 6.8D-10, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.519487 1 Zn gxxxy 113 -3.138393 1 Zn gxyzz
111 -2.187539 1 Zn gxyyy 110 0.744841 1 Zn gxxzz
108 0.522109 1 Zn gxxyy 91 -0.510324 1 Zn gxxxy
98 0.506671 1 Zn gxyzz 96 0.361426 1 Zn gxyyy
49 0.280845 1 Zn dxy 31 -0.263015 1 Zn dxy
Vector 143 Occ=0.000000D+00 E= 7.122519D+00
MO Center= 1.7D-02, -2.7D-01, -4.8D-09, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.905279 1 Zn gxxzz 108 2.035103 1 Zn gxxyy
105 -1.216817 1 Zn gxxxx 117 -0.733922 1 Zn gyyzz
106 -0.684326 1 Zn gxxxy 95 -0.632648 1 Zn gxxzz
113 0.603103 1 Zn gxyzz 119 -0.536952 1 Zn gzzzz
48 -0.452745 1 Zn dxx 111 0.437317 1 Zn gxyyy
Vector 144 Occ=0.000000D+00 E= 8.054491D+00
MO Center= 1.7D-02, -3.0D-01, 1.3D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.493686 1 Zn s 3 27.353179 1 Zn s
6 -24.388983 1 Zn s 48 20.104356 1 Zn dxx
51 19.836654 1 Zn dyy 53 19.801715 1 Zn dzz
108 -17.397391 1 Zn gxxyy 110 -17.435006 1 Zn gxxzz
117 -17.479306 1 Zn gyyzz 39 -11.884865 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200310D+01
MO Center= -1.4D+00, 3.7D-01, 5.6D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.659032 2 S s 125 3.152663 2 S s
122 -2.877807 2 S s 161 -2.215080 3 S s
145 -2.168620 2 S dxx 148 -2.167600 2 S dyy
150 -2.167375 2 S dzz 123 1.620234 2 S s
154 -1.556224 2 S dyy 156 -1.556553 2 S dzz
Vector 146 Occ=0.000000D+00 E= 1.203826D+01
MO Center= 1.4D+00, 3.7D-01, -2.5D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.628275 3 S s 162 3.520910 3 S s
159 -2.878417 3 S s 124 2.178854 2 S s
182 -2.188040 3 S dxx 185 -2.183260 3 S dyy
187 -2.182263 3 S dzz 125 1.901099 2 S s
191 -1.623571 3 S dyy 193 -1.629368 3 S dzz
Vector 147 Occ=0.000000D+00 E= 1.542568D+01
MO Center= 1.6D-02, -3.5D-01, -3.5D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.054760 1 Zn pz 109 2.911517 1 Zn gxxyz
116 2.912327 1 Zn gyyyz 118 2.911963 1 Zn gyzzz
40 2.623975 1 Zn dyz 23 2.599284 1 Zn pz
77 -2.130027 1 Zn fyyz 79 -2.115555 1 Zn fzzz
72 -2.072512 1 Zn fxxz 94 -1.804615 1 Zn gxxyz
Vector 148 Occ=0.000000D+00 E= 1.542715D+01
MO Center= 1.6D-02, -3.4D-01, -8.5D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.769268 1 Zn py 22 2.357591 1 Zn py
76 -1.925699 1 Zn fyyy 78 -1.912145 1 Zn fyzz
71 -1.878149 1 Zn fxxy 115 1.558065 1 Zn gyyyy
108 1.463162 1 Zn gxxyy 110 -1.453960 1 Zn gxxzz
16 1.437616 1 Zn py 39 1.395774 1 Zn dyy
Vector 149 Occ=0.000000D+00 E= 1.546173D+01
MO Center= -7.1D-02, -2.6D-01, -2.4D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.725086 1 Zn pz 23 3.176082 1 Zn pz
107 2.914884 1 Zn gxxxz 112 2.913939 1 Zn gxyyz
114 2.913065 1 Zn gxzzz 38 2.685836 1 Zn dxz
72 -2.588757 1 Zn fxxz 77 -2.573622 1 Zn fyyz
79 -2.574185 1 Zn fzzz 17 1.924199 1 Zn pz
Vector 150 Occ=0.000000D+00 E= 1.547035D+01
MO Center= 1.0D-01, -2.1D-01, -1.6D-07, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.610957 1 Zn pz 23 11.605747 1 Zn pz
72 -9.467334 1 Zn fxxz 77 -9.407440 1 Zn fyyz
79 -9.402648 1 Zn fzzz 17 7.027724 1 Zn pz
82 -6.149234 1 Zn fxxz 87 -6.166672 1 Zn fyyz
89 -6.167872 1 Zn fzzz 20 4.875938 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.548605D+01
MO Center= -8.0D-02, -2.6D-01, 5.8D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.054398 1 Zn py 22 11.150679 1 Zn py
71 -9.041598 1 Zn fxxy 76 -9.044481 1 Zn fyyy
78 -9.046137 1 Zn fyzz 16 6.733560 1 Zn py
81 -5.889953 1 Zn fxxy 86 -5.897783 1 Zn fyyy
88 -5.897347 1 Zn fyzz 19 4.639577 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.549239D+01
MO Center= 1.1D-01, -3.0D-01, 1.7D-07, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.146516 1 Zn py 22 3.541106 1 Zn py
106 -2.896810 1 Zn gxxxy 111 -2.894079 1 Zn gxyyy
113 -2.893123 1 Zn gxyzz 71 -2.867822 1 Zn fxxy
76 -2.873980 1 Zn fyyy 78 -2.872332 1 Zn fyzz
37 -2.727795 1 Zn dxy 16 2.139026 1 Zn py
Vector 153 Occ=0.000000D+00 E= 1.553803D+01
MO Center= -1.9D-02, -1.9D-01, -1.2D-07, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.464987 1 Zn py 22 2.955721 1 Zn py
76 -2.496859 1 Zn fyyy 78 -2.487565 1 Zn fyzz
71 -2.021122 1 Zn fxxy 117 -1.923969 1 Zn gyyzz
16 1.794965 1 Zn py 81 -1.688195 1 Zn fxxy
105 1.565349 1 Zn gxxxx 86 -1.533796 1 Zn fyyy
Vector 154 Occ=0.000000D+00 E= 1.556177D+01
MO Center= 3.4D-02, -2.4D-01, 9.9D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.102627 1 Zn px 21 12.101066 1 Zn px
73 -9.927050 1 Zn fxyy 75 -9.966365 1 Zn fxzz
70 -9.721164 1 Zn fxxx 15 7.221909 1 Zn px
80 -6.346063 1 Zn fxxx 83 -6.278961 1 Zn fxyy
85 -6.268228 1 Zn fxzz 18 4.938821 1 Zn px
Vector 155 Occ=0.000000D+00 E= 1.560731D+01
MO Center= 1.7D-02, -2.7D-01, 6.4D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.649878 1 Zn fyyz 77 -1.508315 1 Zn fyyz
69 -0.818017 1 Zn fzzz 87 0.636435 1 Zn fyyz
79 0.490110 1 Zn fzzz 62 -0.190830 1 Zn fxxz
89 -0.183278 1 Zn fzzz 72 0.128278 1 Zn fxxz
82 -0.034276 1 Zn fxxz 118 -0.027997 1 Zn gyzzz
Vector 156 Occ=0.000000D+00 E= 1.560748D+01
MO Center= 1.7D-02, -2.7D-01, 7.5D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.583263 1 Zn fyzz 78 -1.533122 1 Zn fyzz
66 -0.891528 1 Zn fyyy 88 0.582719 1 Zn fyzz
76 0.469449 1 Zn fyyy 86 -0.238934 1 Zn fyyy
71 -0.090475 1 Zn fxxy 61 0.080099 1 Zn fxxy
13 0.062157 1 Zn py 22 0.051833 1 Zn py
Vector 157 Occ=0.000000D+00 E= 1.562640D+01
MO Center= 1.8D-02, -2.8D-01, 2.7D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.244987 1 Zn fxyz 74 -2.466458 1 Zn fxyz
84 1.040945 1 Zn fxyz 38 0.178741 1 Zn dxz
112 0.176667 1 Zn gxyyz 62 -0.173088 1 Zn fxxz
107 0.172868 1 Zn gxxxz 114 0.170072 1 Zn gxzzz
32 -0.115660 1 Zn dxz 97 -0.109971 1 Zn gxyyz
Vector 158 Occ=0.000000D+00 E= 1.563143D+01
MO Center= 1.7D-02, -2.8D-01, 1.4D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.354672 1 Zn fxyy 65 -1.846264 1 Zn fxzz
73 -1.340396 1 Zn fxyy 75 1.107214 1 Zn fxzz
83 0.586021 1 Zn fxyy 85 -0.457568 1 Zn fxzz
37 0.204025 1 Zn dxy 106 0.193321 1 Zn gxxxy
111 0.193498 1 Zn gxyyy 113 0.186746 1 Zn gxyzz
Vector 159 Occ=0.000000D+00 E= 1.564411D+01
MO Center= 3.8D-02, -2.6D-01, 9.0D-08, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.694222 1 Zn gxxyy 110 7.717248 1 Zn gxxzz
117 7.684819 1 Zn gyyzz 6 7.295114 1 Zn s
4 -4.905293 1 Zn s 30 -3.953854 1 Zn dxx
33 -3.936468 1 Zn dyy 35 -3.949714 1 Zn dzz
105 3.864382 1 Zn gxxxx 119 3.854152 1 Zn gzzzz
Vector 160 Occ=0.000000D+00 E= 1.565747D+01
MO Center= 1.6D-02, -2.7D-01, -5.8D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.695198 1 Zn fxxz 72 -1.278060 1 Zn fxxz
82 0.878789 1 Zn fxxz 79 0.734712 1 Zn fzzz
69 -0.716933 1 Zn fzzz 77 0.587427 1 Zn fyyz
67 -0.468041 1 Zn fyyz 14 -0.423454 1 Zn pz
23 -0.378920 1 Zn pz 64 0.271267 1 Zn fxyz
Vector 161 Occ=0.000000D+00 E= 1.576190D+01
MO Center= 4.5D-02, -3.0D-01, 2.5D-08, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.327604 1 Zn fxxy 71 -2.100381 1 Zn fxxy
13 0.938071 1 Zn py 65 0.810445 1 Zn fxzz
70 0.805354 1 Zn fxxx 12 -0.798100 1 Zn px
22 0.749829 1 Zn py 68 -0.699573 1 Zn fyzz
88 -0.667417 1 Zn fyzz 105 0.666917 1 Zn gxxxx
Vector 162 Occ=0.000000D+00 E= 1.577497D+01
MO Center= -1.1D-02, -2.8D-01, -3.0D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.284121 1 Zn px 70 -2.123561 1 Zn fxxx
65 -1.829352 1 Zn fxzz 21 1.791910 1 Zn px
85 -1.685042 1 Zn fxzz 83 -1.479664 1 Zn fxyy
15 1.433745 1 Zn px 63 -1.240013 1 Zn fxyy
61 1.079276 1 Zn fxxy 71 -1.028783 1 Zn fxxy
Vector 163 Occ=0.000000D+00 E= 1.703615D+01
MO Center= -2.0D+00, 3.8D-01, 2.6D-08, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.347274 2 S pz 128 -1.185238 2 S pz
138 -0.932375 2 S pz 141 0.578457 2 S pz
144 -0.398577 2 S pz 168 -0.283379 3 S pz
165 0.249846 3 S pz 135 0.238724 2 S pz
175 0.193333 3 S pz 178 -0.114467 3 S pz
Vector 164 Occ=0.000000D+00 E= 1.703882D+01
MO Center= -2.1D+00, 3.8D-01, -2.3D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.318149 2 S py 127 -1.159534 2 S py
137 -0.913574 2 S py 140 0.569587 2 S py
143 -0.402584 2 S py 129 0.379493 2 S px
126 -0.333910 2 S px 136 -0.262558 2 S px
134 0.237758 2 S py 139 0.162439 2 S px
Vector 165 Occ=0.000000D+00 E= 1.705209D+01
MO Center= 2.1D+00, 3.7D-01, -4.6D-09, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.316649 3 S py 164 -1.157895 3 S py
174 -0.912115 3 S py 177 0.570330 3 S py
180 -0.399589 3 S py 166 -0.380655 3 S px
163 0.334683 3 S px 173 0.263769 3 S px
171 0.231487 3 S py 176 -0.164827 3 S px
Vector 166 Occ=0.000000D+00 E= 1.707241D+01
MO Center= 2.0D+00, 3.7D-01, -1.6D-08, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.347813 3 S pz 165 -1.185173 3 S pz
175 -0.934396 3 S pz 178 0.583967 3 S pz
181 -0.410271 3 S pz 131 0.284389 2 S pz
172 0.256036 3 S pz 128 -0.249531 2 S pz
138 -0.199875 2 S pz 72 0.132732 1 Zn fxxz
Vector 167 Occ=0.000000D+00 E= 1.725407D+01
MO Center= -2.1D+00, 3.7D-01, -1.6D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.334627 2 S px 126 -1.154429 2 S px
136 -1.031341 2 S px 4 0.884516 1 Zn s
139 0.870191 2 S px 7 -0.777692 1 Zn s
5 0.505831 1 Zn s 12 0.498102 1 Zn px
3 0.450014 1 Zn s 15 0.420405 1 Zn px
Vector 168 Occ=0.000000D+00 E= 1.729388D+01
MO Center= 2.1D+00, 3.6D-01, -1.6D-09, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.339942 3 S px 163 -1.158158 3 S px
173 -1.042104 3 S px 176 0.907340 3 S px
12 0.719607 1 Zn px 7 0.593270 1 Zn s
15 0.589726 1 Zn px 4 -0.503742 1 Zn s
85 -0.498169 1 Zn fxzz 70 -0.477096 1 Zn fxxx
Vector 169 Occ=0.000000D+00 E= 1.934894D+01
MO Center= 1.7D-02, -2.7D-01, 1.8D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.742811 1 Zn gyyzz 117 -3.109898 1 Zn gyyzz
100 -0.983022 1 Zn gyyyy 104 -0.935462 1 Zn gzzzz
115 0.542416 1 Zn gyyyy 119 0.516875 1 Zn gzzzz
98 0.231395 1 Zn gxyzz 93 0.167887 1 Zn gxxyy
113 -0.125966 1 Zn gxyzz 95 -0.118866 1 Zn gxxzz
Vector 170 Occ=0.000000D+00 E= 1.934894D+01
MO Center= 1.7D-02, -2.7D-01, 1.8D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.877386 1 Zn gyyyz 103 -3.783673 1 Zn gyzzz
116 -2.109700 1 Zn gyyyz 118 2.059361 1 Zn gyzzz
97 0.284567 1 Zn gxyyz 94 -0.282496 1 Zn gxxyz
112 -0.154819 1 Zn gxyyz 109 0.153994 1 Zn gxxyz
99 -0.054952 1 Zn gxzzz 92 -0.040025 1 Zn gxxxz
Vector 171 Occ=0.000000D+00 E= 1.935144D+01
MO Center= 1.7D-02, -2.7D-01, 2.6D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.509235 1 Zn gxyyz 112 -4.630664 1 Zn gxyyz
99 -2.193272 1 Zn gxzzz 114 1.193582 1 Zn gxzzz
92 -0.643527 1 Zn gxxxz 107 0.350110 1 Zn gxxxz
94 -0.202837 1 Zn gxxyz 103 0.161135 1 Zn gyzzz
109 0.110465 1 Zn gxxyz 101 -0.093580 1 Zn gyyyz
Vector 172 Occ=0.000000D+00 E= 1.935149D+01
MO Center= 1.7D-02, -2.7D-01, 2.2D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.790937 1 Zn gxyzz 113 -4.239592 1 Zn gxyzz
96 -2.994800 1 Zn gxyyy 111 1.629983 1 Zn gxyyy
91 0.397816 1 Zn gxxxy 106 -0.216469 1 Zn gxxxy
102 -0.187348 1 Zn gyyzz 93 0.131409 1 Zn gxxyy
117 0.101822 1 Zn gyyzz 95 -0.086548 1 Zn gxxzz
Vector 173 Occ=0.000000D+00 E= 1.935436D+01
MO Center= 1.7D-02, -2.7D-01, 6.6D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.640330 1 Zn gxxyz 109 -4.706277 1 Zn gxxyz
103 -1.557138 1 Zn gyzzz 101 -1.319459 1 Zn gyyyz
118 0.845186 1 Zn gyzzz 116 0.715741 1 Zn gyyyz
92 -0.453363 1 Zn gxxxz 97 0.396031 1 Zn gxyyz
99 0.320746 1 Zn gxzzz 107 0.247456 1 Zn gxxxz
Vector 174 Occ=0.000000D+00 E= 1.935490D+01
MO Center= 1.7D-02, -2.7D-01, -2.9D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.155608 1 Zn gxxyy 95 -3.274614 1 Zn gxxzz
108 -2.804689 1 Zn gxxyy 110 1.788763 1 Zn gxxzz
100 -0.786662 1 Zn gyyyy 104 0.616372 1 Zn gzzzz
115 0.429505 1 Zn gyyyy 102 -0.419303 1 Zn gyyzz
119 -0.331191 1 Zn gzzzz 90 -0.312013 1 Zn gxxxx
Vector 175 Occ=0.000000D+00 E= 1.935844D+01
MO Center= 1.7D-02, -2.7D-01, 6.6D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.028637 1 Zn gxxxz 99 -3.443401 1 Zn gxzzz
107 -2.206068 1 Zn gxxxz 114 1.864377 1 Zn gxzzz
97 -1.719691 1 Zn gxyyz 94 0.938052 1 Zn gxxyz
112 0.925218 1 Zn gxyyz 109 -0.511502 1 Zn gxxyz
103 -0.187122 1 Zn gyzzz 101 -0.124969 1 Zn gyyyz
Vector 176 Occ=0.000000D+00 E= 1.937247D+01
MO Center= 1.6D-02, -2.7D-01, -1.3D-09, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.929626 1 Zn gxxxy 98 -3.697690 1 Zn gxyzz
96 -2.678462 1 Zn gxyyy 106 -2.176256 1 Zn gxxxy
113 1.994804 1 Zn gxyzz 111 1.437660 1 Zn gxyyy
95 1.241750 1 Zn gxxzz 93 0.883345 1 Zn gxxyy
110 -0.671114 1 Zn gxxzz 108 -0.475343 1 Zn gxxyy
Vector 177 Occ=0.000000D+00 E= 1.937582D+01
MO Center= 1.7D-02, -2.7D-01, -1.7D-09, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.648825 1 Zn gxxzz 93 2.565750 1 Zn gxxyy
110 -2.539643 1 Zn gxxzz 108 -1.399603 1 Zn gxxyy
90 -1.219986 1 Zn gxxxx 91 -1.127143 1 Zn gxxxy
98 1.066014 1 Zn gxyzz 102 -0.892745 1 Zn gyyzz
96 0.767532 1 Zn gxyyy 105 0.689592 1 Zn gxxxx
Vector 178 Occ=0.000000D+00 E= 3.489013D+01
MO Center= 1.7D-02, -2.7D-01, 3.7D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.071582 1 Zn pz 72 -4.076568 1 Zn fxxz
77 -4.081059 1 Zn fyyz 79 -4.081478 1 Zn fzzz
62 -3.744879 1 Zn fxxz 67 -3.743153 1 Zn fyyz
69 -3.743013 1 Zn fzzz 23 2.946105 1 Zn pz
11 1.760936 1 Zn pz 17 1.751443 1 Zn pz
Vector 179 Occ=0.000000D+00 E= 3.491219D+01
MO Center= 1.7D-02, -2.7D-01, -4.0D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.093449 1 Zn py 71 -4.113680 1 Zn fxxy
76 -4.097790 1 Zn fyyy 78 -4.097511 1 Zn fyzz
61 -3.739757 1 Zn fxxy 66 -3.744832 1 Zn fyyy
68 -3.744929 1 Zn fyzz 22 2.970715 1 Zn py
10 1.762197 1 Zn py 16 1.764063 1 Zn py
Vector 180 Occ=0.000000D+00 E= 3.500955D+01
MO Center= 1.7D-02, -2.7D-01, -1.6D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.218824 1 Zn px 70 -4.202613 1 Zn fxxx
73 -4.176378 1 Zn fxyy 75 -4.166307 1 Zn fxzz
60 -3.750067 1 Zn fxxx 63 -3.758560 1 Zn fxyy
65 -3.761882 1 Zn fxzz 21 3.062146 1 Zn px
15 1.832069 1 Zn px 9 1.771964 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.135016D+01
MO Center= 1.7D-02, -2.7D-01, -2.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.589239 1 Zn dyz 34 -17.189431 1 Zn dyz
94 14.592286 1 Zn gxxyz 101 14.592900 1 Zn gyyyz
103 14.592966 1 Zn gyzzz 109 10.801953 1 Zn gxxyz
116 10.801161 1 Zn gyyyz 118 10.801100 1 Zn gyzzz
40 -9.557060 1 Zn dyz 52 0.302610 1 Zn dyz
Vector 182 Occ=0.000000D+00 E= 4.135082D+01
MO Center= 1.7D-02, -2.7D-01, 2.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.664961 1 Zn dyy 47 -10.886081 1 Zn dzz
33 -8.880960 1 Zn dyy 35 8.281772 1 Zn dzz
95 -7.527202 1 Zn gxxzz 100 7.535745 1 Zn gyyyy
93 7.040755 1 Zn gxxyy 104 -7.032778 1 Zn gzzzz
110 -5.569353 1 Zn gxxzz 115 5.579365 1 Zn gyyyy
Vector 183 Occ=0.000000D+00 E= 4.136647D+01
MO Center= 1.7D-02, -2.7D-01, 5.2D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582696 1 Zn dxz 32 -17.229017 1 Zn dxz
92 14.592791 1 Zn gxxxz 97 14.594398 1 Zn gxyyz
99 14.595045 1 Zn gxzzz 107 10.823263 1 Zn gxxxz
112 10.821074 1 Zn gxyyz 114 10.820189 1 Zn gxzzz
38 -9.522958 1 Zn dxz 50 0.339197 1 Zn dxz
Vector 184 Occ=0.000000D+00 E= 4.137776D+01
MO Center= 1.7D-02, -2.7D-01, -4.8D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.576651 1 Zn dxy 31 -17.273203 1 Zn dxy
91 14.593830 1 Zn gxxxy 96 14.597614 1 Zn gxyyy
98 14.598424 1 Zn gxyzz 106 10.847253 1 Zn gxxxy
111 10.841843 1 Zn gxyyy 113 10.840714 1 Zn gxyzz
37 -9.486161 1 Zn dxy 49 0.387297 1 Zn dxy
Vector 185 Occ=0.000000D+00 E= 4.139636D+01
MO Center= 1.7D-02, -2.7D-01, 5.0D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.020991 1 Zn dxx 30 -9.979270 1 Zn dxx
90 8.402848 1 Zn gxxxx 102 -8.433277 1 Zn gyyzz
47 -7.151117 1 Zn dzz 117 -6.299052 1 Zn gyyzz
105 6.255445 1 Zn gxxxx 45 -5.819768 1 Zn dyy
35 5.525432 1 Zn dzz 36 -5.459552 1 Zn dxx
Vector 186 Occ=0.000000D+00 E= 4.673856D+01
MO Center= 1.7D-02, -2.7D-01, 2.1D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.981086 1 Zn gxxyy 110 27.985686 1 Zn gxxzz
117 27.991015 1 Zn gyyzz 30 -21.135910 1 Zn dxx
33 -21.146770 1 Zn dyy 35 -21.155629 1 Zn dzz
93 20.629363 1 Zn gxxyy 95 20.634473 1 Zn gxxzz
102 20.634196 1 Zn gyyzz 6 17.231812 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.429658D+01
MO Center= 1.7D-02, -2.7D-01, 1.4D-10, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.956039 1 Zn s 30 -26.446105 1 Zn dxx
33 -26.402386 1 Zn dyy 35 -26.399272 1 Zn dzz
108 25.674472 1 Zn gxxyy 110 25.671115 1 Zn gxxzz
117 25.655040 1 Zn gyyzz 3 20.819858 1 Zn s
6 20.208584 1 Zn s 5 -15.776677 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942500D+02
MO Center= -1.7D+00, 3.8D-01, 1.3D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.835869 2 S s 122 -1.635068 2 S s
120 -1.463175 2 S s 124 1.106900 2 S s
123 0.811226 2 S s 125 0.778876 2 S s
158 -0.655077 3 S s 159 0.582822 3 S s
145 -0.546964 2 S dxx 148 -0.546743 2 S dyy
Vector 189 Occ=0.000000D+00 E= 1.942948D+02
MO Center= 1.7D+00, 3.7D-01, 1.1D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.836014 3 S s 159 -1.635904 3 S s
157 -1.463214 3 S s 161 1.101230 3 S s
162 0.849748 3 S s 160 0.808015 3 S s
121 0.655404 2 S s 122 -0.584572 2 S s
182 -0.550891 3 S dxx 185 -0.550243 3 S dyy
Line search:
step= 1.00 grad=-3.0D-03 hess= 6.7D-04 energy= -2575.572243 mode=downhill
new step= 2.25 predicted energy= -2575.573285
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Zn 30.0000 0.02243898 -0.13953168 0.00000000
2 S 16.0000 -2.26041998 0.31376460 0.00000000
3 S 16.0000 2.23798100 0.29996063 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 251.7060940433
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.5936493502 10.6460609279 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.65D-06 2.42D-06 2.53D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5702335863 8.29D-02 1.02D-02 64034.4
2 -2575.5731211195 1.12D-02 3.24D-03 64101.6
3 -2575.5732668759 4.03D-03 1.63D-03 64210.3
4 -2575.5732830151 1.59D-03 6.42D-04 64308.9
5 -2575.5732857474 6.60D-04 2.61D-04 64388.9
6 -2575.5732862346 2.79D-04 1.09D-04 64471.0
Total DFT energy = -2575.573286234645
One electron energy = -4070.059594969631
Coulomb energy = 1365.040929187577
Exchange-Corr. energy = -122.260714495926
Nuclear repulsion energy = 251.706094043335
Numeric. integr. density = 60.999999947977
Total iterative time = 449.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475155D+02
MO Center= 2.2D-02, -1.4D-01, -2.0D-13, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001185 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914707D+01
MO Center= -2.3D+00, 3.1D-01, -4.6D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654168 2 S s 120 0.410902 2 S s
Vector 3 Occ=1.000000D+00 E=-8.909867D+01
MO Center= 2.2D+00, 3.0D-01, -3.9D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654162 3 S s 157 0.410938 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246151D+01
MO Center= 2.2D-02, -1.4D-01, -2.1D-10, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986536 1 Zn s 3 -0.044941 1 Zn s
4 0.033443 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.743927D+01
MO Center= 2.2D-02, -1.4D-01, 1.1D-08, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998596 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.743919D+01
MO Center= 2.2D-02, -1.4D-01, -1.1D-08, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998886 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.743733D+01
MO Center= 2.2D-02, -1.4D-01, -2.0D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998574 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.226670D+00
MO Center= -2.3D+00, 3.1D-01, -3.7D-10, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.589093 2 S s 122 0.522414 2 S s
121 -0.320727 2 S s 120 -0.119656 2 S s
124 0.027064 2 S s
Vector 9 Occ=1.000000D+00 E=-8.179536D+00
MO Center= 2.2D+00, 3.0D-01, -4.8D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590384 3 S s 159 0.521405 3 S s
158 -0.320593 3 S s 157 -0.119617 3 S s
161 0.027081 3 S s
Vector 10 Occ=1.000000D+00 E=-6.195459D+00
MO Center= -2.3D+00, 3.1D-01, -5.8D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.684609 2 S py 127 0.366556 2 S py
129 0.176143 2 S px 126 0.094316 2 S px
137 0.057739 2 S py
Vector 11 Occ=1.000000D+00 E=-6.189304D+00
MO Center= -2.3D+00, 3.1D-01, 6.2D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707048 2 S pz 128 0.378593 2 S pz
138 0.059150 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.181713D+00
MO Center= -2.3D+00, 3.1D-01, -5.3D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.684804 2 S px 126 0.366548 2 S px
130 -0.176217 2 S py 127 -0.094317 2 S py
136 0.057844 2 S px
Vector 13 Occ=1.000000D+00 E=-6.139620D+00
MO Center= 2.2D+00, 3.0D-01, 3.4D-08, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707408 3 S pz 165 0.378426 3 S pz
175 0.058757 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.138516D+00
MO Center= 2.2D+00, 3.0D-01, -3.3D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.686786 3 S px 163 0.367198 3 S px
167 0.169146 3 S py 164 0.090422 3 S py
173 0.058356 3 S px
Vector 15 Occ=1.000000D+00 E=-6.135993D+00
MO Center= 2.2D+00, 3.0D-01, -9.2D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.687398 3 S py 164 0.366583 3 S py
166 -0.169265 3 S px 163 -0.090281 3 S px
174 0.057634 3 S py
Vector 16 Occ=1.000000D+00 E=-5.095908D+00
MO Center= 2.1D-02, -1.4D-01, -5.2D-09, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622379 1 Zn s 4 0.315507 1 Zn s
5 -0.145748 1 Zn s 30 0.145405 1 Zn dxx
33 0.146128 1 Zn dyy 35 0.145936 1 Zn dzz
6 0.087054 1 Zn s 48 0.069600 1 Zn dxx
51 0.069292 1 Zn dyy 53 0.069267 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.487843D+00
MO Center= 2.2D-02, -1.4D-01, 7.6D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984752 1 Zn py 19 -0.026699 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.487235D+00
MO Center= 2.2D-02, -1.4D-01, -7.5D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984877 1 Zn pz 20 -0.026491 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.484154D+00
MO Center= 2.3D-02, -1.4D-01, -3.5D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985401 1 Zn px 18 -0.028101 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.640289D-01
MO Center= -2.1D+00, 2.8D-01, -1.7D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.724083 2 S s 123 -0.365259 2 S s
125 0.274199 2 S s 122 -0.223258 2 S s
121 0.103635 2 S s 30 0.103076 1 Zn dxx
154 0.065546 2 S dyy 31 -0.053353 1 Zn dxy
156 0.053562 2 S dzz 151 0.052491 2 S dxx
Vector 21 Occ=1.000000D+00 E=-8.828546D-01
MO Center= 1.9D+00, 2.5D-01, -7.2D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.665319 3 S s 160 -0.343705 3 S s
162 0.290082 3 S s 159 -0.216382 3 S s
30 0.188245 1 Zn dxx 31 0.125732 1 Zn dxy
158 0.099800 3 S s 35 -0.092497 1 Zn dzz
33 -0.084171 1 Zn dyy 188 0.068978 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.663144D-01
MO Center= 2.1D-02, -1.4D-01, -3.1D-07, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.813644 1 Zn dyy 35 -0.750554 1 Zn dzz
31 -0.528804 1 Zn dxy 51 0.101730 1 Zn dyy
53 -0.091966 1 Zn dzz 49 -0.071577 1 Zn dxy
30 -0.059988 1 Zn dxx 161 0.026318 3 S s
Vector 23 Occ=1.000000D+00 E=-7.661793D-01
MO Center= 1.9D-02, -1.4D-01, 5.9D-07, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.636889 1 Zn dxz 50 0.219346 1 Zn dxz
34 0.051038 1 Zn dyz 141 -0.034541 2 S pz
44 0.033787 1 Zn dxz 178 0.028365 3 S pz
Vector 24 Occ=1.000000D+00 E=-7.661636D-01
MO Center= 2.2D-02, -1.4D-01, 2.4D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.657883 1 Zn dyz 52 0.205171 1 Zn dyz
32 -0.049970 1 Zn dxz 46 0.035754 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.656205D-01
MO Center= -3.6D-03, -1.4D-01, -3.0D-07, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.509328 1 Zn dxy 33 0.358363 1 Zn dyy
30 -0.209968 1 Zn dxx 49 0.204865 1 Zn dxy
35 -0.144774 1 Zn dzz 124 0.057665 2 S s
51 0.045732 1 Zn dyy 139 -0.041216 2 S px
43 0.031339 1 Zn dxy 48 -0.029414 1 Zn dxx
Vector 26 Occ=1.000000D+00 E=-7.605343D-01
MO Center= 1.2D-01, -8.7D-02, 8.7D-09, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.870931 1 Zn dxx 35 -0.560918 1 Zn dzz
33 -0.335057 1 Zn dyy 31 0.308413 1 Zn dxy
161 -0.178128 3 S s 48 0.118156 1 Zn dxx
124 -0.089400 2 S s 160 0.089818 3 S s
53 -0.074970 1 Zn dzz 162 -0.073296 3 S s
Vector 27 Occ=1.000000D+00 E=-5.792767D-01
MO Center= -1.2D+00, 1.9D-01, -9.9D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.444118 2 S px 4 -0.320900 1 Zn s
136 0.217374 2 S px 3 -0.159519 1 Zn s
129 -0.151160 2 S px 176 -0.150491 3 S px
35 0.147600 1 Zn dzz 125 -0.147136 2 S s
124 -0.132533 2 S s 142 0.133145 2 S px
Vector 28 Occ=1.000000D+00 E=-5.582558D-01
MO Center= -2.2D+00, 2.9D-01, 7.2D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.626871 2 S py 137 0.304115 2 S py
143 0.244159 2 S py 130 -0.206668 2 S py
31 0.141413 1 Zn dxy 127 -0.108592 2 S py
139 0.070828 2 S px 134 -0.067557 2 S py
162 0.054482 3 S s 152 0.048648 2 S dxy
Vector 29 Occ=1.000000D+00 E=-5.435732D-01
MO Center= -2.1D+00, 2.9D-01, -3.8D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.625191 2 S pz 138 0.304207 2 S pz
144 0.265261 2 S pz 131 -0.206420 2 S pz
32 0.147050 1 Zn dxz 128 -0.108631 2 S pz
135 -0.079134 2 S pz 153 0.048790 2 S dxz
178 0.040409 3 S pz 17 0.036786 1 Zn pz
Vector 30 Occ=1.000000D+00 E=-5.219879D-01
MO Center= 1.1D+00, 2.3D-01, 1.6D-07, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.435320 3 S px 139 0.295309 2 S px
173 0.221950 3 S px 179 0.161395 3 S px
166 -0.153137 3 S px 162 0.146522 3 S s
4 0.144382 1 Zn s 136 0.142502 2 S px
161 0.124932 3 S s 15 -0.117054 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.819489D-01
MO Center= 2.1D+00, 2.8D-01, 4.2D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.597192 3 S pz 181 0.295262 3 S pz
175 0.292788 3 S pz 168 -0.199423 3 S pz
32 -0.170536 1 Zn dxz 165 -0.105381 3 S pz
172 -0.080681 3 S pz 141 -0.061089 2 S pz
17 0.051971 1 Zn pz 20 0.046162 1 Zn pz
Vector 32 Occ=0.000000D+00 E=-3.848864D-01
MO Center= 2.0D+00, 2.5D-01, -7.6D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.537807 3 S py 180 0.318600 3 S py
174 0.260255 3 S py 167 -0.181189 3 S py
31 -0.149799 1 Zn dxy 176 -0.142171 3 S px
164 -0.096114 3 S py 179 -0.092715 3 S px
16 0.079615 1 Zn py 171 -0.071412 3 S py
Vector 33 Occ=0.000000D+00 E=-2.876776D-01
MO Center= -9.1D-03, -3.3D-01, 6.4D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.468298 1 Zn s 176 -0.294401 3 S px
139 0.289686 2 S px 30 -0.248283 1 Zn dxx
142 0.221605 2 S px 179 -0.210630 3 S px
124 0.164926 2 S s 173 -0.140302 3 S px
7 -0.138592 1 Zn s 177 -0.138090 3 S py
Vector 34 Occ=0.000000D+00 E=-2.135919D-01
MO Center= -2.0D-02, -1.3D-01, -4.4D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.564624 1 Zn pz 17 0.388346 1 Zn pz
20 0.326539 1 Zn pz 178 -0.181397 3 S pz
141 -0.164750 2 S pz 181 -0.147534 3 S pz
153 0.146332 2 S dxz 144 -0.138941 2 S pz
190 -0.116304 3 S dxz 175 -0.087155 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.018194D-01
MO Center= -9.4D-03, 2.6D-01, 5.1D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.602379 1 Zn py 7 0.501310 1 Zn s
16 0.359131 1 Zn py 19 0.293260 1 Zn py
54 -0.214762 1 Zn dxx 180 -0.195463 3 S py
132 -0.173433 2 S s 177 -0.174166 3 S py
143 -0.150071 2 S py 176 0.142052 3 S px
Vector 36 Occ=0.000000D+00 E=-1.309713D-01
MO Center= -1.5D+00, -4.6D-03, 5.1D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.184972 2 S s 7 -0.921540 1 Zn s
8 0.765238 1 Zn s 4 0.535091 1 Zn s
169 0.447751 3 S s 133 0.313368 2 S px
142 0.305541 2 S px 124 -0.238733 2 S s
5 0.220043 1 Zn s 27 -0.218497 1 Zn px
Vector 37 Occ=0.000000D+00 E=-1.198096D-01
MO Center= 1.0D+00, -9.5D-02, 9.4D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.595283 1 Zn px 27 0.507209 1 Zn px
8 0.439025 1 Zn s 162 -0.328453 3 S s
125 0.288577 2 S s 161 -0.238602 3 S s
169 0.232498 3 S s 4 0.230590 1 Zn s
133 0.230230 2 S px 7 -0.205337 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.924382D-02
MO Center= -7.9D-01, 3.2D-02, -2.5D-06, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.819712 1 Zn py 7 -0.483427 1 Zn s
134 0.459289 2 S py 25 -0.360579 1 Zn py
54 0.235338 1 Zn dxx 132 0.214638 2 S s
162 -0.203386 3 S s 169 0.190524 3 S s
16 -0.182986 1 Zn py 125 -0.183714 2 S s
Vector 39 Occ=0.000000D+00 E=-8.849033D-02
MO Center= -6.6D-01, 8.9D-02, 2.5D-06, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.835140 1 Zn pz 135 0.475154 2 S pz
26 -0.346163 1 Zn pz 17 -0.185520 1 Zn pz
20 -0.153611 1 Zn pz 172 0.152736 3 S pz
153 -0.140266 2 S dxz 141 -0.114136 2 S pz
190 0.089206 3 S dxz 178 -0.065980 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.094107D-02
MO Center= -1.3D+00, 4.5D-01, 2.1D-06, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.577034 2 S px 132 1.121813 2 S s
169 -0.917168 3 S s 24 0.828061 1 Zn px
7 0.574652 1 Zn s 8 -0.515438 1 Zn s
170 -0.415426 3 S px 59 -0.380612 1 Zn dzz
54 -0.344798 1 Zn dxx 57 -0.344031 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-6.116331D-02
MO Center= 6.3D-01, 1.7D-01, 1.9D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.776120 2 S s 24 1.547199 1 Zn px
169 -1.445792 3 S s 134 -1.285572 2 S py
170 1.141233 3 S px 171 0.923851 3 S py
133 0.654542 2 S px 28 0.355098 1 Zn py
142 0.297507 2 S px 143 0.241999 2 S py
Vector 42 Occ=0.000000D+00 E=-5.874951D-02
MO Center= 1.6D-01, 2.8D-01, -7.5D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.287498 2 S pz 172 -0.967205 3 S pz
144 -0.376510 2 S pz 181 0.326339 3 S pz
29 -0.316942 1 Zn pz 141 -0.155190 2 S pz
178 0.142537 3 S pz 138 -0.090740 2 S pz
56 0.079104 1 Zn dxz 175 0.078928 3 S pz
Vector 43 Occ=0.000000D+00 E=-5.011539D-02
MO Center= 7.7D-01, 9.4D-01, 6.4D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.097293 2 S s 169 -3.326594 3 S s
24 3.171124 1 Zn px 170 1.913010 3 S px
133 1.423504 2 S px 142 0.640651 2 S px
8 -0.520172 1 Zn s 143 -0.407340 2 S py
15 0.396175 1 Zn px 134 0.396315 2 S py
Vector 44 Occ=0.000000D+00 E=-4.262060D-02
MO Center= 6.2D-02, -5.5D-01, -9.4D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.442971 1 Zn px 27 -1.018486 1 Zn px
55 -0.892386 1 Zn dxy 125 0.652401 2 S s
162 -0.424213 3 S s 143 -0.386804 2 S py
57 0.350355 1 Zn dyy 169 -0.291316 3 S s
179 0.288913 3 S px 152 0.259068 2 S dxy
Vector 45 Occ=0.000000D+00 E=-4.070291D-02
MO Center= 3.1D-02, -2.2D-02, 5.1D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.504169 1 Zn dyz 172 0.894055 3 S pz
135 0.623827 2 S pz 29 -0.552583 1 Zn pz
181 -0.412053 3 S pz 155 0.303520 2 S dyz
144 -0.261907 2 S pz 26 -0.251441 1 Zn pz
192 0.167791 3 S dyz 52 -0.151093 1 Zn dyz
Vector 46 Occ=0.000000D+00 E=-4.003348D-02
MO Center= 1.1D-01, -3.8D-01, -5.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.436919 1 Zn s 57 -1.000171 1 Zn dyy
24 0.992627 1 Zn px 171 -0.907930 3 S py
169 -0.902479 3 S s 8 -0.882012 1 Zn s
28 0.558859 1 Zn py 180 0.549617 3 S py
134 -0.545755 2 S py 170 0.534862 3 S px
Vector 47 Occ=0.000000D+00 E=-3.577296D-02
MO Center= -6.0D-01, -5.0D-01, 9.9D-06, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.858347 1 Zn s 8 -3.058200 1 Zn s
169 1.988488 3 S s 54 -1.287191 1 Zn dxx
59 -1.222460 1 Zn dzz 132 1.136626 2 S s
133 -0.759461 2 S px 57 -0.640156 1 Zn dyy
24 -0.628163 1 Zn px 142 0.540241 2 S px
Vector 48 Occ=0.000000D+00 E=-1.806636D-02
MO Center= 1.2D-01, -2.5D-01, -2.3D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.727746 3 S pz 29 -1.424315 1 Zn pz
135 1.313852 2 S pz 58 -0.773456 1 Zn dyz
181 -0.579341 3 S pz 26 -0.443828 1 Zn pz
56 0.380933 1 Zn dxz 153 -0.240705 2 S dxz
144 -0.154642 2 S pz 178 -0.121530 3 S pz
Vector 49 Occ=0.000000D+00 E=-1.522632D-02
MO Center= 5.7D-01, 1.0D+00, 1.6D-05, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.867447 1 Zn s 169 1.960003 3 S s
8 -1.662423 1 Zn s 171 1.428669 3 S py
134 1.338757 2 S py 28 -1.326474 1 Zn py
132 -1.073128 2 S s 27 -0.851419 1 Zn px
24 -0.779746 1 Zn px 57 -0.773073 1 Zn dyy
Vector 50 Occ=0.000000D+00 E=-1.257525D-02
MO Center= 6.5D-01, -4.7D-01, 4.1D-07, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.279130 3 S s 132 -3.727276 2 S s
24 -2.477898 1 Zn px 27 -2.065611 1 Zn px
171 -1.193268 3 S py 55 0.656621 1 Zn dxy
179 -0.620325 3 S px 162 -0.610759 3 S s
28 0.526717 1 Zn py 125 0.494643 2 S s
Vector 51 Occ=0.000000D+00 E=-7.106953D-03
MO Center= 1.3D-01, -2.0D-02, 3.7D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.138275 1 Zn dxz 144 0.696819 2 S pz
181 -0.633852 3 S pz 135 -0.433098 2 S pz
153 -0.383112 2 S dxz 190 -0.332022 3 S dxz
29 0.246356 1 Zn pz 155 0.215975 2 S dyz
32 -0.178727 1 Zn dxz 172 -0.158264 3 S pz
Vector 52 Occ=0.000000D+00 E= 1.882118D-02
MO Center= 1.3D-01, -1.3D+00, -2.6D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 16.343445 1 Zn s 132 -6.231767 2 S s
169 -6.056686 3 S s 170 3.093472 3 S px
133 -2.862001 2 S px 8 -1.665266 1 Zn s
59 -1.170370 1 Zn dzz 162 1.147623 3 S s
57 -1.053370 1 Zn dyy 54 -0.835833 1 Zn dxx
Vector 53 Occ=0.000000D+00 E= 4.385252D-02
MO Center= -3.9D-01, 2.3D-01, 1.2D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.403742 1 Zn s 169 -2.275299 3 S s
133 -2.182259 2 S px 55 1.625831 1 Zn dxy
179 1.497716 3 S px 142 1.283737 2 S px
27 0.953210 1 Zn px 125 0.928267 2 S s
15 0.894218 1 Zn px 162 -0.875771 3 S s
Vector 54 Occ=0.000000D+00 E= 4.898939D-02
MO Center= 2.8D-02, -2.6D-02, 7.7D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.565919 1 Zn pz 17 -0.919837 1 Zn pz
20 -0.748045 1 Zn pz 29 -0.711989 1 Zn pz
172 -0.551652 3 S pz 135 -0.511311 2 S pz
14 -0.305198 1 Zn pz 89 0.279088 1 Zn fzzz
87 0.276382 1 Zn fyyz 82 0.241665 1 Zn fxxz
Vector 55 Occ=0.000000D+00 E= 5.766257D-02
MO Center= 2.7D-01, 6.9D-01, -6.0D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.497665 1 Zn s 169 -4.825489 3 S s
132 -4.706654 2 S s 25 3.330191 1 Zn py
170 2.561157 3 S px 133 -1.827589 2 S px
16 -0.793760 1 Zn py 54 0.779755 1 Zn dxx
19 -0.756281 1 Zn py 142 -0.563960 2 S px
Vector 56 Occ=0.000000D+00 E= 8.835075D-02
MO Center= -1.5D+00, 3.2D-01, -7.4D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 11.971954 1 Zn px 169 -11.803407 3 S s
132 9.376390 2 S s 7 4.651963 1 Zn s
133 3.859032 2 S px 170 3.117401 3 S px
162 -2.098486 3 S s 134 -1.991314 2 S py
179 1.876877 3 S px 55 1.496975 1 Zn dxy
Vector 57 Occ=0.000000D+00 E= 1.011681D-01
MO Center= 1.5D+00, 4.5D-01, 7.2D-07, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.320141 1 Zn px 132 7.632469 2 S s
169 -6.910135 3 S s 7 -4.224505 1 Zn s
170 3.378325 3 S px 125 2.330549 2 S s
142 2.297592 2 S px 59 2.016711 1 Zn dzz
57 1.931498 1 Zn dyy 162 1.689161 3 S s
Vector 58 Occ=0.000000D+00 E= 1.351346D-01
MO Center= -1.7D+00, 3.1D-01, -9.1D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.403620 2 S dyz 58 -0.491824 1 Zn dyz
153 0.357814 2 S dxz 149 0.322880 2 S dyz
192 -0.311368 3 S dyz 144 0.266012 2 S pz
190 0.247084 3 S dxz 181 -0.145564 3 S pz
172 0.137338 3 S pz 26 -0.135692 1 Zn pz
Vector 59 Occ=0.000000D+00 E= 1.362967D-01
MO Center= -1.7D+00, 3.1D-01, 5.1D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.538970 2 S s 24 1.302530 1 Zn px
169 -1.070979 3 S s 54 -0.819559 1 Zn dxx
156 0.749318 2 S dzz 154 -0.612412 2 S dyy
162 0.589146 3 S s 7 0.542296 1 Zn s
59 -0.471105 1 Zn dzz 170 0.417269 3 S px
Vector 60 Occ=0.000000D+00 E= 1.600973D-01
MO Center= -1.5D+00, 7.1D-01, 3.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.666694 1 Zn dxx 132 -3.625033 2 S s
143 2.510710 2 S py 24 -2.159953 1 Zn px
7 -1.987637 1 Zn s 134 -1.949101 2 S py
162 -1.668834 3 S s 57 1.449517 1 Zn dyy
59 1.270236 1 Zn dzz 133 -1.257232 2 S px
Vector 61 Occ=0.000000D+00 E= 1.636833D-01
MO Center= -1.6D+00, 3.1D-01, -3.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.661972 2 S pz 135 -2.283471 2 S pz
181 -1.076820 3 S pz 141 -0.802840 2 S pz
172 0.645323 3 S pz 153 -0.400943 2 S dxz
178 0.382226 3 S pz 29 0.370442 1 Zn pz
50 0.129556 1 Zn dxz 138 -0.125377 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.735049D-01
MO Center= -1.3D-01, 1.4D-01, -1.4D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.933487 1 Zn s 54 -5.668955 1 Zn dxx
169 3.175007 3 S s 57 -2.884441 1 Zn dyy
59 -2.813991 1 Zn dzz 142 2.095524 2 S px
8 -2.042312 1 Zn s 180 -1.667123 3 S py
125 1.600611 2 S s 179 -1.550283 3 S px
Vector 63 Occ=0.000000D+00 E= 1.848993D-01
MO Center= -1.2D+00, -2.8D-01, 1.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.680512 1 Zn s 24 6.913080 1 Zn px
169 -6.589129 3 S s 132 4.215974 2 S s
142 3.432578 2 S px 54 -2.092451 1 Zn dxx
59 -2.101728 1 Zn dzz 57 -2.061043 1 Zn dyy
125 1.776565 2 S s 170 1.619200 3 S px
Vector 64 Occ=0.000000D+00 E= 1.938329D-01
MO Center= 1.3D+00, 3.4D-01, 7.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.448345 3 S pz 172 -2.213412 3 S pz
135 -1.007385 2 S pz 29 0.721982 1 Zn pz
144 0.717892 2 S pz 178 -0.701048 3 S pz
153 -0.637576 2 S dxz 190 0.557541 3 S dxz
192 0.452605 3 S dyz 56 -0.313979 1 Zn dxz
Vector 65 Occ=0.000000D+00 E= 1.966240D-01
MO Center= 1.9D+00, -3.5D-01, -7.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.465299 1 Zn s 24 -5.482133 1 Zn px
169 4.070851 3 S s 132 -3.666015 2 S s
179 -3.675449 3 S px 162 2.333856 3 S s
54 -2.192172 1 Zn dxx 125 -2.111652 2 S s
57 -1.764655 1 Zn dyy 59 -1.754698 1 Zn dzz
Vector 66 Occ=0.000000D+00 E= 2.199116D-01
MO Center= 1.4D+00, 1.7D-01, -2.6D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.255567 3 S dyz 181 -1.114681 3 S pz
172 1.089966 3 S pz 144 -0.973968 2 S pz
135 0.815982 2 S pz 58 -0.419519 1 Zn dyz
29 -0.384440 1 Zn pz 178 0.372186 3 S pz
56 -0.367441 1 Zn dxz 155 0.356627 2 S dyz
Vector 67 Occ=0.000000D+00 E= 2.206656D-01
MO Center= 1.5D+00, 3.4D-01, 2.5D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.686943 1 Zn s 132 -2.911963 2 S s
180 -2.116304 3 S py 24 -1.886416 1 Zn px
171 1.757730 3 S py 134 1.331866 2 S py
133 -1.193866 2 S px 143 -1.155725 2 S py
57 -1.096304 1 Zn dyy 179 -1.009523 3 S px
Vector 68 Occ=0.000000D+00 E= 2.413548D-01
MO Center= 1.2D+00, 1.7D-01, 5.6D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.904647 1 Zn s 132 -4.033217 2 S s
169 -2.122452 3 S s 133 -1.492683 2 S px
59 -1.315459 1 Zn dzz 170 1.221908 3 S px
24 -1.071710 1 Zn px 180 -0.929432 3 S py
134 0.790534 2 S py 25 0.742994 1 Zn py
Vector 69 Occ=0.000000D+00 E= 2.543927D-01
MO Center= 2.7D-01, 3.1D-01, -3.2D-06, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.371173 2 S pz 181 1.203758 3 S pz
135 -0.916168 2 S pz 172 -0.919757 3 S pz
153 0.892014 2 S dxz 190 -0.834955 3 S dxz
58 -0.562465 1 Zn dyz 192 0.550352 3 S dyz
178 -0.382282 3 S pz 56 0.368358 1 Zn dxz
Vector 70 Occ=0.000000D+00 E= 2.730110D-01
MO Center= -1.0D+00, -1.3D-03, 9.8D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.920211 1 Zn s 125 6.315220 2 S s
132 -5.014969 2 S s 124 -1.831188 2 S s
170 1.789343 3 S px 151 -1.524446 2 S dxx
57 -1.476444 1 Zn dyy 59 -1.421896 1 Zn dzz
162 -1.419995 3 S s 54 -1.292359 1 Zn dxx
Vector 71 Occ=0.000000D+00 E= 2.926020D-01
MO Center= 1.0D+00, 3.5D-02, -2.6D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.922143 1 Zn s 169 -7.264396 3 S s
162 5.401852 3 S s 132 -3.014818 2 S s
57 -1.940349 1 Zn dyy 59 -1.853493 1 Zn dzz
133 -1.856259 2 S px 170 1.807233 3 S px
161 -1.702393 3 S s 188 -1.427826 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.477222D-01
MO Center= 4.8D-01, 1.7D-02, -1.1D-06, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.138799 1 Zn dxz 181 -1.533267 3 S pz
144 1.221198 2 S pz 190 1.065912 3 S dxz
50 -1.032892 1 Zn dxz 153 0.775573 2 S dxz
172 0.502480 3 S pz 32 0.462107 1 Zn dxz
192 0.454246 3 S dyz 135 -0.348008 2 S pz
Vector 73 Occ=0.000000D+00 E= 3.725694D-01
MO Center= -3.3D-01, 1.3D-01, -2.8D-06, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.536914 1 Zn px 169 -5.211381 3 S s
54 3.307085 1 Zn dxx 162 -3.251380 3 S s
55 2.730010 1 Zn dxy 132 2.637060 2 S s
170 1.786169 3 S px 143 1.317804 2 S py
4 1.209446 1 Zn s 5 1.181038 1 Zn s
Vector 74 Occ=0.000000D+00 E= 3.913524D-01
MO Center= 4.5D-01, 2.5D-01, 3.1D-06, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.042217 1 Zn px 132 4.997419 2 S s
55 2.581003 1 Zn dxy 169 -2.593647 3 S s
162 -1.956544 3 S s 133 1.924049 2 S px
7 -1.538354 1 Zn s 54 -1.536348 1 Zn dxx
4 -1.429144 1 Zn s 179 1.293208 3 S px
Vector 75 Occ=0.000000D+00 E= 4.810515D-01
MO Center= -4.5D-01, 6.3D-02, 1.8D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.819433 2 S s 162 8.477725 3 S s
54 -6.037212 1 Zn dxx 142 3.874496 2 S px
4 3.795519 1 Zn s 5 2.716749 1 Zn s
124 -2.435729 2 S s 179 -2.252671 3 S px
161 -1.756658 3 S s 180 -1.691786 3 S py
Vector 76 Occ=0.000000D+00 E= 5.096736D-01
MO Center= 1.9D-02, -1.1D-01, -2.4D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.716218 1 Zn dyz 58 -1.575343 1 Zn dyz
34 -1.358710 1 Zn dyz 40 0.656797 1 Zn dyz
109 0.273603 1 Zn gxxyz 116 0.274187 1 Zn gyyyz
118 0.273821 1 Zn gyzzz 46 -0.217925 1 Zn dyz
135 0.217408 2 S pz 172 0.212453 3 S pz
Vector 77 Occ=0.000000D+00 E= 5.127260D-01
MO Center= -2.6D-02, -1.0D-01, 4.1D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.174334 2 S s 132 1.595074 2 S s
54 -1.581970 1 Zn dxx 24 1.437190 1 Zn px
53 -1.392874 1 Zn dzz 142 1.376481 2 S px
51 1.166717 1 Zn dyy 55 0.954466 1 Zn dxy
59 0.897589 1 Zn dzz 7 -0.889754 1 Zn s
Vector 78 Occ=0.000000D+00 E= 5.255819D-01
MO Center= 8.6D-01, -1.1D-01, -3.4D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.176850 3 S s 24 -4.259005 1 Zn px
179 -3.574362 3 S px 169 3.121805 3 S s
55 -2.635546 1 Zn dxy 4 2.410631 1 Zn s
125 -2.351051 2 S s 7 -2.232067 1 Zn s
5 2.141609 1 Zn s 132 -2.103064 2 S s
Vector 79 Occ=0.000000D+00 E= 5.832951D-01
MO Center= 8.1D-02, -9.7D-02, 1.1D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.795457 1 Zn dxz 56 -1.495257 1 Zn dxz
32 -1.322674 1 Zn dxz 38 0.634306 1 Zn dxz
190 0.621356 3 S dxz 153 0.483939 2 S dxz
112 0.265632 1 Zn gxyyz 114 0.265948 1 Zn gxzzz
107 0.258666 1 Zn gxxxz 172 0.214365 3 S pz
Vector 80 Occ=0.000000D+00 E= 6.123425D-01
MO Center= -2.7D-02, -1.1D-01, 4.3D-08, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.602551 1 Zn s 54 -9.426526 1 Zn dxx
5 -9.205224 1 Zn s 4 -7.986766 1 Zn s
57 -7.837257 1 Zn dyy 59 -7.805027 1 Zn dzz
162 4.431326 3 S s 125 3.613690 2 S s
3 -3.225712 1 Zn s 6 -1.981143 1 Zn s
Vector 81 Occ=0.000000D+00 E= 6.461947D-01
MO Center= 1.8D-01, 3.2D-01, -4.3D-07, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.662202 1 Zn s 49 -2.659895 1 Zn dxy
162 2.476863 3 S s 169 -2.210420 3 S s
24 1.893333 1 Zn px 5 -1.776641 1 Zn s
132 1.576001 2 S s 4 -1.549199 1 Zn s
54 -1.553144 1 Zn dxx 59 -1.467882 1 Zn dzz
Vector 82 Occ=0.000000D+00 E= 7.578452D-01
MO Center= 2.1D-02, -1.4D-01, -1.6D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.548637 1 Zn fxxz 17 1.534507 1 Zn pz
87 -1.389688 1 Zn fyyz 89 -1.378120 1 Zn fzzz
26 -1.335507 1 Zn pz 20 0.957567 1 Zn pz
14 0.869660 1 Zn pz 23 -0.351245 1 Zn pz
172 0.320250 3 S pz 135 0.297489 2 S pz
Vector 83 Occ=0.000000D+00 E= 7.613827D-01
MO Center= 2.4D-02, -1.6D-01, -1.0D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.715282 1 Zn s 54 -1.845874 1 Zn dxx
16 -1.606164 1 Zn py 81 1.572009 1 Zn fxxy
25 1.489841 1 Zn py 162 1.434399 3 S s
86 1.421229 1 Zn fyyy 88 1.412357 1 Zn fyzz
59 -1.310575 1 Zn dzz 57 -1.219425 1 Zn dyy
Vector 84 Occ=0.000000D+00 E= 7.897017D-01
MO Center= 9.2D-02, -1.6D-01, -1.9D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.663041 1 Zn px 169 -4.755973 3 S s
132 3.576962 2 S s 15 -2.507149 1 Zn px
170 1.911462 3 S px 80 1.887897 1 Zn fxxx
18 -1.843151 1 Zn px 83 1.747716 1 Zn fxyy
85 1.700843 1 Zn fxzz 133 1.433880 2 S px
Vector 85 Occ=0.000000D+00 E= 8.818024D-01
MO Center= 5.4D-02, -2.7D-01, -6.6D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.258163 1 Zn s 5 4.099137 1 Zn s
54 3.804610 1 Zn dxx 132 -2.617390 2 S s
48 -2.240603 1 Zn dxx 7 1.969591 1 Zn s
57 1.879462 1 Zn dyy 169 -1.805069 3 S s
59 1.793507 1 Zn dzz 162 1.360385 3 S s
Vector 86 Occ=0.000000D+00 E= 1.251727D+00
MO Center= -1.2D+00, 2.5D-01, 3.3D-07, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.611714 2 S s 162 -3.887269 3 S s
154 -3.369849 2 S dyy 156 -3.357741 2 S dzz
151 -3.327200 2 S dxx 7 1.762145 1 Zn s
191 1.481510 3 S dyy 193 1.486741 3 S dzz
132 -1.462096 2 S s 188 1.370091 3 S dxx
Vector 87 Occ=0.000000D+00 E= 1.310897D+00
MO Center= 6.6D-01, 3.3D-01, 1.4D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.587785 3 S s 125 4.264665 2 S s
188 -2.912335 3 S dxx 4 2.837652 1 Zn s
191 -2.823110 3 S dyy 7 2.803703 1 Zn s
193 -2.805583 3 S dzz 54 -1.837010 1 Zn dxx
169 -1.725110 3 S s 179 -1.529132 3 S px
Vector 88 Occ=0.000000D+00 E= 1.335517D+00
MO Center= -6.7D-01, 9.4D-02, -4.3D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.445389 1 Zn fxxz 141 1.248068 2 S pz
144 -1.211069 2 S pz 138 -1.119049 2 S pz
84 -0.843755 1 Zn fxyz 135 0.793007 2 S pz
181 -0.651966 3 S pz 178 0.597187 3 S pz
175 -0.551702 3 S pz 89 -0.502511 1 Zn fzzz
Vector 89 Occ=0.000000D+00 E= 1.363581D+00
MO Center= -3.1D-01, 5.4D-02, 1.5D-06, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.468608 3 S s 125 3.034396 2 S s
7 2.355278 1 Zn s 54 -1.726050 1 Zn dxx
188 -1.712728 3 S dxx 191 -1.579267 3 S dyy
193 -1.574887 3 S dzz 83 -1.452444 1 Zn fxyy
132 -1.282068 2 S s 85 1.189850 1 Zn fxzz
Vector 90 Occ=0.000000D+00 E= 1.372621D+00
MO Center= 4.0D-01, -3.2D-02, 1.8D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.348145 1 Zn fxyz 181 -0.833102 3 S pz
178 0.823691 3 S pz 175 -0.760824 3 S pz
82 0.502495 1 Zn fxxz 172 0.474849 3 S pz
56 0.345408 1 Zn dxz 141 -0.330392 2 S pz
144 0.317611 2 S pz 138 0.299305 2 S pz
Vector 91 Occ=0.000000D+00 E= 1.384124D+00
MO Center= 2.0D-02, -1.4D-01, 6.4D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.381330 1 Zn fyzz 162 0.881094 3 S s
86 -0.858644 1 Zn fyyy 125 0.763505 2 S s
7 0.560845 1 Zn s 54 -0.383847 1 Zn dxx
188 -0.269297 3 S dxx 193 -0.257103 3 S dzz
191 -0.253988 3 S dyy 4 -0.243326 1 Zn s
Vector 92 Occ=0.000000D+00 E= 1.384171D+00
MO Center= 2.5D-02, -1.4D-01, -1.8D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.458667 1 Zn fyyz 89 -0.814901 1 Zn fzzz
77 -0.168841 1 Zn fyyz 84 0.151122 1 Zn fxyz
20 0.077577 1 Zn pz 82 -0.068759 1 Zn fxxz
67 0.067853 1 Zn fyyz 17 -0.060557 1 Zn pz
186 -0.053961 3 S dyz 79 0.052368 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.386910D+00
MO Center= 2.0D-01, -2.8D-02, -6.4D-07, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.331926 3 S s 125 4.976422 2 S s
7 3.268999 1 Zn s 54 -2.444978 1 Zn dxx
188 -1.606542 3 S dxx 193 -1.507163 3 S dzz
191 -1.487022 3 S dyy 151 -1.469150 2 S dxx
169 -1.441420 3 S s 154 -1.381037 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.436517D+00
MO Center= -8.6D-01, 2.0D-01, 3.7D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.654618 1 Zn fxzz 140 -1.262237 2 S py
137 1.117505 2 S py 132 -0.997886 2 S s
143 0.951133 2 S py 125 0.800760 2 S s
24 -0.771586 1 Zn px 169 0.630069 3 S s
177 0.611462 3 S py 174 -0.595810 3 S py
Vector 95 Occ=0.000000D+00 E= 1.458041D+00
MO Center= -3.4D-01, 2.1D-01, -3.5D-07, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.869835 1 Zn fxyz 141 1.356530 2 S pz
138 -1.185230 2 S pz 178 -1.105315 3 S pz
144 -1.037627 2 S pz 175 0.991380 3 S pz
181 0.860484 3 S pz 135 0.576016 2 S pz
82 -0.474059 1 Zn fxxz 172 -0.463271 3 S pz
Vector 96 Occ=0.000000D+00 E= 1.515830D+00
MO Center= 1.6D-01, 1.8D-01, 3.6D-07, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.670820 1 Zn s 5 2.661470 1 Zn s
7 -2.249353 1 Zn s 54 1.894450 1 Zn dxx
162 -1.780987 3 S s 59 1.719197 1 Zn dzz
57 1.708707 1 Zn dyy 3 1.608440 1 Zn s
48 1.334050 1 Zn dxx 169 1.214083 3 S s
Vector 97 Occ=0.000000D+00 E= 1.544317D+00
MO Center= 1.2D+00, 2.5D-01, -1.3D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.561591 1 Zn s 177 1.740627 3 S py
5 1.624713 1 Zn s 48 1.504901 1 Zn dxx
174 -1.478593 3 S py 180 -1.321644 3 S py
3 1.201904 1 Zn s 54 1.053838 1 Zn dxx
59 1.012270 1 Zn dzz 57 1.004656 1 Zn dyy
Vector 98 Occ=0.000000D+00 E= 1.571966D+00
MO Center= 6.4D-01, 1.6D-01, -2.8D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.598690 1 Zn fxxz 178 -1.387709 3 S pz
175 1.169305 3 S pz 181 1.100786 3 S pz
141 -0.837386 2 S pz 144 0.704603 2 S pz
172 -0.703516 3 S pz 138 0.691352 2 S pz
89 -0.479072 1 Zn fzzz 135 -0.479318 2 S pz
Vector 99 Occ=0.000000D+00 E= 1.596986D+00
MO Center= 1.6D-01, -1.1D-01, -5.2D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.425357 1 Zn s 5 11.199701 1 Zn s
7 -8.760383 1 Zn s 54 8.056928 1 Zn dxx
57 7.277445 1 Zn dyy 59 7.262453 1 Zn dzz
3 6.734731 1 Zn s 48 5.219320 1 Zn dxx
51 5.045666 1 Zn dyy 53 5.034414 1 Zn dzz
Vector 100 Occ=0.000000D+00 E= 1.805092D+00
MO Center= -9.5D-01, 2.1D-01, 2.8D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.074988 1 Zn s 139 -1.671980 2 S px
48 1.646506 1 Zn dxx 7 1.523260 1 Zn s
169 -1.396756 3 S s 81 1.211079 1 Zn fxxy
54 1.033832 1 Zn dxx 125 1.016815 2 S s
136 1.006334 2 S px 176 1.008519 3 S px
Vector 101 Occ=0.000000D+00 E= 1.833016D+00
MO Center= -2.2D+00, 3.1D-01, -3.5D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.855815 2 S dyz 155 -1.185488 2 S dyz
84 -0.482118 1 Zn fxyz 147 0.414758 2 S dxz
153 -0.263836 2 S dxz 58 0.141090 1 Zn dyz
181 -0.106601 3 S pz 186 -0.093240 3 S dyz
87 0.088383 1 Zn fyyz 82 -0.083427 1 Zn fxxz
Vector 102 Occ=0.000000D+00 E= 1.834888D+00
MO Center= -2.2D+00, 3.1D-01, 7.9D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 -0.936342 2 S dzz 148 0.882070 2 S dyy
156 0.791791 2 S dzz 162 -0.544296 3 S s
7 -0.503442 1 Zn s 83 -0.420922 1 Zn fxyy
125 -0.389591 2 S s 146 0.371365 2 S dxy
154 -0.367610 2 S dyy 139 0.329269 2 S px
Vector 103 Occ=0.000000D+00 E= 1.878080D+00
MO Center= 9.4D-01, 8.0D-02, 8.8D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.867628 1 Zn px 176 -1.707907 3 S px
85 1.627730 1 Zn fxzz 132 1.557573 2 S s
83 1.359149 1 Zn fxyy 169 -1.039164 3 S s
48 -0.976649 1 Zn dxx 173 0.935344 3 S px
4 -0.892961 1 Zn s 15 -0.890290 1 Zn px
Vector 104 Occ=0.000000D+00 E= 1.907106D+00
MO Center= 2.2D+00, 2.9D-01, -2.2D-07, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.863849 3 S dyz 192 -1.184626 3 S dyz
84 0.423995 1 Zn fxyz 184 -0.401342 3 S dxz
190 0.251397 3 S dxz 58 0.151617 1 Zn dyz
149 0.114168 2 S dyz 87 0.100294 1 Zn fyyz
82 -0.097087 1 Zn fxxz 144 -0.084672 2 S pz
Vector 105 Occ=0.000000D+00 E= 1.909998D+00
MO Center= 2.2D+00, 2.9D-01, 1.8D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.945666 3 S dzz 185 0.890385 3 S dyy
191 -0.633942 3 S dyy 125 -0.613225 2 S s
193 0.539622 3 S dzz 183 -0.461846 3 S dxy
24 -0.434346 1 Zn px 85 -0.397516 1 Zn fxzz
132 -0.290752 2 S s 54 0.280858 1 Zn dxx
Vector 106 Occ=0.000000D+00 E= 1.993103D+00
MO Center= -2.0D+00, 2.7D-01, 7.9D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.801713 2 S dxz 153 -1.448252 2 S dxz
82 0.764967 1 Zn fxxz 56 -0.493866 1 Zn dxz
149 -0.400435 2 S dyz 84 -0.378299 1 Zn fxyz
89 -0.333060 1 Zn fzzz 155 0.319719 2 S dyz
144 -0.293111 2 S pz 87 -0.286304 1 Zn fyyz
Vector 107 Occ=0.000000D+00 E= 2.003594D+00
MO Center= -2.0D+00, 2.6D-01, -7.9D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.367437 3 S s 146 1.669564 2 S dxy
152 -1.429786 2 S dxy 54 -1.216621 1 Zn dxx
24 -1.210515 1 Zn px 132 -0.983926 2 S s
7 0.934880 1 Zn s 125 0.888601 2 S s
169 0.659592 3 S s 179 -0.652981 3 S px
Vector 108 Occ=0.000000D+00 E= 2.048598D+00
MO Center= 2.0D+00, 2.7D-01, 2.7D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.829549 3 S dxz 190 -1.519917 3 S dxz
82 -0.602052 1 Zn fxxz 56 -0.544170 1 Zn dxz
84 -0.492758 1 Zn fxyz 186 0.401001 3 S dyz
50 -0.350572 1 Zn dxz 181 0.340061 3 S pz
192 -0.333095 3 S dyz 89 0.263849 1 Zn fzzz
Vector 109 Occ=0.000000D+00 E= 2.070309D+00
MO Center= 2.0D+00, 2.4D-01, 3.7D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.988205 2 S s 183 -1.706582 3 S dxy
189 1.504875 3 S dxy 24 1.002780 1 Zn px
54 -0.970372 1 Zn dxx 169 -0.852582 3 S s
7 0.821762 1 Zn s 37 0.709997 1 Zn dxy
31 -0.650111 1 Zn dxy 162 0.636335 3 S s
Vector 110 Occ=0.000000D+00 E= 2.090981D+00
MO Center= 2.3D-02, -1.2D-01, -6.9D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.676375 1 Zn dyz 34 -3.925974 1 Zn dyz
52 2.382288 1 Zn dyz 109 1.506435 1 Zn gxxyz
116 1.507634 1 Zn gyyyz 118 1.509022 1 Zn gyzzz
46 -1.369678 1 Zn dyz 58 -0.803233 1 Zn dyz
94 0.213385 1 Zn gxxyz 101 0.213316 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.091502D+00
MO Center= 2.8D-02, -1.2D-01, -1.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.426921 1 Zn dyy 41 -2.240482 1 Zn dzz
33 -2.036421 1 Zn dyy 35 1.882381 1 Zn dzz
51 1.214850 1 Zn dyy 53 -1.165144 1 Zn dzz
110 -0.778372 1 Zn gxxzz 115 0.781662 1 Zn gyyyy
108 0.725292 1 Zn gxxyy 119 -0.723630 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.155816D+00
MO Center= 1.6D-02, -1.5D-01, 6.8D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.853210 1 Zn dxz 32 -4.120543 1 Zn dxz
50 2.754213 1 Zn dxz 112 1.557194 1 Zn gxyyz
114 1.561224 1 Zn gxzzz 107 1.545254 1 Zn gxxxz
44 -1.424450 1 Zn dxz 56 -1.133169 1 Zn dxz
153 0.260206 2 S dxz 92 0.223466 1 Zn gxxxz
Vector 113 Occ=0.000000D+00 E= 2.199987D+00
MO Center= -3.9D-03, -1.9D-02, -5.9D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.776770 1 Zn dxy 31 -4.098900 1 Zn dxy
49 3.102585 1 Zn dxy 24 -3.042441 1 Zn px
169 2.546047 3 S s 132 -2.161484 2 S s
55 -1.615681 1 Zn dxy 111 1.529713 1 Zn gxyyy
113 1.533690 1 Zn gxyzz 106 1.504928 1 Zn gxxxy
Vector 114 Occ=0.000000D+00 E= 2.240342D+00
MO Center= -3.0D-01, 7.3D-02, -1.3D-08, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.585412 1 Zn dxx 5 -2.629002 1 Zn s
4 -2.456730 1 Zn s 139 -1.850487 2 S px
176 1.567166 3 S px 151 -1.468467 2 S dxx
35 1.423768 1 Zn dzz 36 1.409732 1 Zn dxx
41 -1.373922 1 Zn dzz 125 -1.333094 2 S s
Vector 115 Occ=0.000000D+00 E= 2.336556D+00
MO Center= -1.8D-01, 1.4D-01, 3.1D-08, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.196612 2 S s 15 1.941166 1 Zn px
85 -1.780062 1 Zn fxzz 83 -1.511137 1 Zn fxyy
162 -1.484062 3 S s 176 1.448658 3 S px
18 1.439608 1 Zn px 188 -1.180822 3 S dxx
142 0.993311 2 S px 54 -0.963392 1 Zn dxx
Vector 116 Occ=0.000000D+00 E= 2.429372D+00
MO Center= 5.7D-01, -6.4D-02, 1.3D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.927184 3 S s 54 -2.651296 1 Zn dxx
36 2.547566 1 Zn dxx 30 -2.149722 1 Zn dxx
7 -2.047084 1 Zn s 125 1.821470 2 S s
169 1.529242 3 S s 48 1.410068 1 Zn dxx
41 -1.278113 1 Zn dzz 132 1.184152 2 S s
Vector 117 Occ=0.000000D+00 E= 3.570493D+00
MO Center= -1.3D+00, 2.9D-01, 4.9D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.979328 2 S s 124 6.916802 2 S s
161 -3.490130 3 S s 151 -3.235842 2 S dxx
154 -3.190427 2 S dyy 156 -3.182319 2 S dzz
123 -2.801642 2 S s 162 -2.796361 3 S s
150 -2.537512 2 S dzz 145 -2.523011 2 S dxx
Vector 118 Occ=0.000000D+00 E= 3.648326D+00
MO Center= 1.3D+00, 2.8D-01, 1.3D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.829013 3 S s 161 6.674496 3 S s
125 4.496835 2 S s 7 3.725566 1 Zn s
188 -3.375264 3 S dxx 124 3.289715 2 S s
191 -3.291990 3 S dyy 193 -3.302403 3 S dzz
160 -2.804474 3 S s 182 -2.509913 3 S dxx
Vector 119 Occ=0.000000D+00 E= 3.740991D+00
MO Center= 2.2D-02, -1.4D-01, -1.6D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.463147 1 Zn fxxz 77 1.418153 1 Zn fyyz
79 1.411446 1 Zn fzzz 14 -1.221521 1 Zn pz
87 -0.935558 1 Zn fyyz 89 -0.934370 1 Zn fzzz
82 -0.919042 1 Zn fxxz 17 0.538762 1 Zn pz
26 -0.492567 1 Zn pz 23 -0.398792 1 Zn pz
Vector 120 Occ=0.000000D+00 E= 3.758202D+00
MO Center= 3.5D-02, -1.5D-01, 1.2D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.089443 3 S s 7 1.993646 1 Zn s
125 1.880804 2 S s 71 -1.407500 1 Zn fxxy
76 -1.394206 1 Zn fyyy 78 -1.388329 1 Zn fyzz
13 1.173081 1 Zn py 161 1.028686 3 S s
81 1.017902 1 Zn fxxy 54 -1.007491 1 Zn dxx
Vector 121 Occ=0.000000D+00 E= 3.897489D+00
MO Center= 7.8D-02, -1.3D-01, -8.2D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.504463 1 Zn fxzz 73 1.479425 1 Zn fxyy
24 -1.342027 1 Zn px 70 1.322009 1 Zn fxxx
12 -1.169865 1 Zn px 80 -1.096456 1 Zn fxxx
132 -1.042607 2 S s 161 0.986615 3 S s
83 -0.950638 1 Zn fxyy 85 -0.926389 1 Zn fxzz
Vector 122 Occ=0.000000D+00 E= 4.203405D+00
MO Center= 1.1D-02, -1.5D-01, 2.6D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.332624 1 Zn s 3 14.569287 1 Zn s
48 11.126102 1 Zn dxx 51 10.980378 1 Zn dyy
53 10.971298 1 Zn dzz 6 -10.482088 1 Zn s
5 9.330916 1 Zn s 7 -6.615211 1 Zn s
54 6.383501 1 Zn dxx 57 6.186180 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.666929D+00
MO Center= 2.2D-02, -1.4D-01, -7.6D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.859812 1 Zn fyyz 87 -1.577998 1 Zn fyyz
79 -0.917526 1 Zn fzzz 89 0.511102 1 Zn fzzz
67 0.159740 1 Zn fyyz 72 -0.113190 1 Zn fxxz
74 -0.074738 1 Zn fxyz 82 0.066731 1 Zn fxxz
69 -0.051407 1 Zn fzzz 84 0.041473 1 Zn fxyz
Vector 124 Occ=0.000000D+00 E= 4.666996D+00
MO Center= 2.2D-02, -1.4D-01, -6.8D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.820472 1 Zn fyzz 88 -1.556446 1 Zn fyzz
76 -0.958672 1 Zn fyyy 86 0.533783 1 Zn fyyy
68 0.157670 1 Zn fyzz 71 0.067938 1 Zn fxxy
66 -0.053582 1 Zn fyyy 73 0.041854 1 Zn fxyy
19 -0.039982 1 Zn py 75 -0.035719 1 Zn fxzz
Vector 125 Occ=0.000000D+00 E= 4.687034D+00
MO Center= 2.1D-02, -1.3D-01, -1.1D-08, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.637688 1 Zn fxyz 84 -2.614209 1 Zn fxyz
64 0.260269 1 Zn fxyz 153 -0.109141 2 S dxz
72 -0.106793 1 Zn fxxz 56 -0.104820 1 Zn dxz
190 -0.103248 3 S dxz 77 0.069858 1 Zn fyyz
82 0.057922 1 Zn fxxz 147 0.049594 2 S dxz
Vector 126 Occ=0.000000D+00 E= 4.689868D+00
MO Center= 2.2D-02, -1.3D-01, -6.7D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.428696 1 Zn fxyy 75 -2.205250 1 Zn fxzz
83 -1.344837 1 Zn fxyy 85 1.276465 1 Zn fxzz
24 -0.283421 1 Zn px 169 0.212264 3 S s
125 -0.196770 2 S s 132 -0.196519 2 S s
55 -0.186536 1 Zn dxy 162 0.175397 3 S s
Vector 127 Occ=0.000000D+00 E= 4.766171D+00
MO Center= 2.6D-02, -1.4D-01, 6.1D-08, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.947505 1 Zn fxxz 82 -1.738044 1 Zn fxxz
79 -0.793792 1 Zn fzzz 77 -0.645480 1 Zn fyyz
89 0.549310 1 Zn fzzz 87 0.459152 1 Zn fyyz
190 -0.242289 3 S dxz 153 0.204525 2 S dxz
74 0.170991 1 Zn fxyz 62 0.167628 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 4.859382D+00
MO Center= 1.9D-02, -7.9D-02, -5.9D-08, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.015561 1 Zn fxxy 81 -1.964157 1 Zn fxxy
48 -1.221721 1 Zn dxx 78 -0.801361 1 Zn fyzz
76 -0.713835 1 Zn fyyy 88 0.648202 1 Zn fyzz
86 0.589665 1 Zn fyyy 3 -0.568568 1 Zn s
6 0.563915 1 Zn s 4 -0.512904 1 Zn s
Vector 129 Occ=0.000000D+00 E= 5.013156D+00
MO Center= 3.0D-02, -1.5D-01, 5.3D-09, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.936933 1 Zn fxzz 75 1.880353 1 Zn fxzz
83 -1.707844 1 Zn fxyy 73 1.594657 1 Zn fxyy
70 -1.395269 1 Zn fxxx 15 0.999961 1 Zn px
162 -0.850293 3 S s 24 -0.705838 1 Zn px
18 0.661819 1 Zn px 80 0.660691 1 Zn fxxx
Vector 130 Occ=0.000000D+00 E= 5.997813D+00
MO Center= 2.3D-02, -1.3D-01, 3.4D-09, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.300670 1 Zn dyz 40 -3.943301 1 Zn dyz
116 -3.396621 1 Zn gyyyz 118 -3.393803 1 Zn gyzzz
109 -3.376266 1 Zn gxxyz 46 1.675642 1 Zn dyz
52 -1.360769 1 Zn dyz 58 0.411563 1 Zn dyz
94 -0.066073 1 Zn gxxyz 103 -0.062800 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.998275D+00
MO Center= 2.3D-02, -1.3D-01, 3.6D-09, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.705792 1 Zn dyy 35 -2.593756 1 Zn dzz
39 -2.019677 1 Zn dyy 41 1.923263 1 Zn dzz
115 -1.739187 1 Zn gyyyy 110 1.710739 1 Zn gxxzz
108 -1.664683 1 Zn gxxyy 119 1.654704 1 Zn gzzzz
45 0.860298 1 Zn dyy 47 -0.815068 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.049307D+00
MO Center= 2.1D-02, -1.4D-01, 1.4D-07, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.485241 1 Zn dxz 38 -4.127663 1 Zn dxz
112 -3.482774 1 Zn gxyyz 114 -3.487394 1 Zn gxzzz
107 -3.415723 1 Zn gxxxz 44 1.741233 1 Zn dxz
50 -1.571643 1 Zn dxz 56 0.606949 1 Zn dxz
181 -0.085762 3 S pz 144 0.083353 2 S pz
Vector 133 Occ=0.000000D+00 E= 6.076014D+00
MO Center= 2.1D-02, -1.2D-01, -1.2D-07, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.597929 1 Zn dxy 37 -4.240671 1 Zn dxy
111 -3.537956 1 Zn gxyyy 113 -3.543630 1 Zn gxyzz
106 -3.430602 1 Zn gxxxy 43 1.780779 1 Zn dxy
49 -1.730429 1 Zn dxy 24 1.316305 1 Zn px
169 -1.089495 3 S s 132 0.980274 2 S s
Vector 134 Occ=0.000000D+00 E= 6.196882D+00
MO Center= 2.1D-02, -1.8D-01, 7.9D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.532316 1 Zn dxx 36 -2.809962 1 Zn dxx
105 -2.139131 1 Zn gxxxx 117 2.003642 1 Zn gyyzz
35 -1.885989 1 Zn dzz 33 -1.683775 1 Zn dyy
54 1.518262 1 Zn dxx 48 -1.429263 1 Zn dxx
108 -1.415003 1 Zn gxxyy 41 1.407289 1 Zn dzz
Vector 135 Occ=0.000000D+00 E= 7.082878D+00
MO Center= 2.2D-02, -1.4D-01, 5.7D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.931202 1 Zn gyyzz 115 -0.822300 1 Zn gyyyy
119 -0.739388 1 Zn gzzzz 102 -0.717945 1 Zn gyyzz
4 -0.461291 1 Zn s 108 0.339971 1 Zn gxxyy
113 -0.209745 1 Zn gxyzz 110 -0.168750 1 Zn gxxzz
48 -0.167686 1 Zn dxx 51 -0.166474 1 Zn dyy
Vector 136 Occ=0.000000D+00 E= 7.082902D+00
MO Center= 2.2D-02, -1.4D-01, 6.0D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.330662 1 Zn gyyyz 118 -3.161630 1 Zn gyzzz
109 -0.518728 1 Zn gxxyz 101 -0.512961 1 Zn gyyyz
103 0.486205 1 Zn gyzzz 112 -0.234390 1 Zn gxyyz
94 0.079452 1 Zn gxxyz 114 0.062549 1 Zn gxzzz
97 0.036063 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.085440D+00
MO Center= 2.3D-02, -1.4D-01, 1.1D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.150363 1 Zn gxyyz 114 -1.994820 1 Zn gxzzz
97 -1.100907 1 Zn gxyyz 107 -0.395148 1 Zn gxxxz
99 0.306329 1 Zn gxzzz 118 -0.109416 1 Zn gyzzz
116 0.104091 1 Zn gyyyz 92 0.060181 1 Zn gxxxz
Vector 138 Occ=0.000000D+00 E= 7.085473D+00
MO Center= 2.3D-02, -1.4D-01, 7.9D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.702043 1 Zn gxyzz 111 -2.478840 1 Zn gxyyy
98 -1.030732 1 Zn gxyzz 96 0.381990 1 Zn gxyyy
106 0.250385 1 Zn gxxxy 117 0.154020 1 Zn gyyzz
91 -0.037945 1 Zn gxxxy 115 -0.027155 1 Zn gyyyy
108 0.026095 1 Zn gxxyy
Vector 139 Occ=0.000000D+00 E= 7.088039D+00
MO Center= 2.3D-02, -1.4D-01, 1.8D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.364633 1 Zn gxxyz 118 -1.445713 1 Zn gyzzz
94 -1.131281 1 Zn gxxyz 116 -0.990732 1 Zn gyyyz
103 0.224094 1 Zn gyzzz 107 -0.168111 1 Zn gxxxz
101 0.154094 1 Zn gyyyz 114 0.149143 1 Zn gxzzz
112 0.055976 1 Zn gxyyz 92 0.025873 1 Zn gxxxz
Vector 140 Occ=0.000000D+00 E= 7.088104D+00
MO Center= 2.3D-02, -1.4D-01, -1.1D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.038269 1 Zn gxxyy 110 -3.284196 1 Zn gxxzz
93 -0.625312 1 Zn gxxyy 119 0.608686 1 Zn gzzzz
115 -0.601762 1 Zn gyyyy 95 0.499313 1 Zn gxxzz
117 -0.442414 1 Zn gyyzz 105 -0.131928 1 Zn gxxxx
104 -0.097195 1 Zn gzzzz 100 0.090834 1 Zn gyyyy
Vector 141 Occ=0.000000D+00 E= 7.095520D+00
MO Center= 2.3D-02, -1.4D-01, -9.8D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.507926 1 Zn gxxxz 114 -2.796692 1 Zn gxzzz
112 -1.761178 1 Zn gxyyz 92 -0.527542 1 Zn gxxxz
99 0.440779 1 Zn gxzzz 109 0.363413 1 Zn gxxyz
97 0.281756 1 Zn gxyyz 32 -0.102596 1 Zn dxz
38 0.086212 1 Zn dxz 118 -0.067655 1 Zn gyzzz
Vector 142 Occ=0.000000D+00 E= 7.105959D+00
MO Center= 2.3D-02, -1.4D-01, 4.4D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.556950 1 Zn gxxxy 113 -3.004182 1 Zn gxyzz
111 -2.347235 1 Zn gxyyy 91 -0.525342 1 Zn gxxxy
98 0.479691 1 Zn gxyzz 96 0.379041 1 Zn gxyyy
108 0.240888 1 Zn gxxyy 31 -0.183986 1 Zn dxy
85 -0.173646 1 Zn fxzz 49 0.161017 1 Zn dxy
Vector 143 Occ=0.000000D+00 E= 7.137706D+00
MO Center= 2.2D-02, -1.4D-01, -4.1D-09, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.550041 1 Zn gxxzz 108 2.680211 1 Zn gxxyy
105 -1.294202 1 Zn gxxxx 117 -0.725022 1 Zn gyyzz
48 -0.569991 1 Zn dxx 95 -0.562024 1 Zn gxxzz
119 -0.440587 1 Zn gzzzz 5 0.431544 1 Zn s
93 -0.430302 1 Zn gxxyy 3 0.357138 1 Zn s
Vector 144 Occ=0.000000D+00 E= 8.068294D+00
MO Center= 2.2D-02, -1.6D-01, 5.3D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.504997 1 Zn s 3 27.420577 1 Zn s
6 -24.416539 1 Zn s 48 20.115297 1 Zn dxx
51 19.854816 1 Zn dyy 53 19.839182 1 Zn dzz
108 -17.421714 1 Zn gxxyy 110 -17.433693 1 Zn gxxzz
117 -17.495946 1 Zn gyyzz 39 -11.910210 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.198474D+01
MO Center= -1.9D+00, 3.1D-01, -9.2D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.947118 2 S s 125 3.537377 2 S s
122 -3.062670 2 S s 145 -2.318816 2 S dxx
148 -2.314385 2 S dyy 150 -2.314716 2 S dzz
123 1.710815 2 S s 154 -1.696203 2 S dyy
156 -1.695949 2 S dzz 151 -1.683367 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.205551D+01
MO Center= 1.9D+00, 3.0D-01, -1.1D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.926202 3 S s 162 3.887049 3 S s
159 -3.062172 3 S s 182 -2.336255 3 S dxx
185 -2.334069 3 S dyy 187 -2.331106 3 S dzz
188 -1.752607 3 S dxx 191 -1.756020 3 S dyy
193 -1.759684 3 S dzz 160 1.689131 3 S s
Vector 147 Occ=0.000000D+00 E= 1.542580D+01
MO Center= 2.2D-02, -1.9D-01, -2.1D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.944927 1 Zn gxxyz 116 2.945706 1 Zn gyyyz
118 2.945462 1 Zn gyzzz 40 2.650292 1 Zn dyz
14 2.116520 1 Zn pz 94 -1.827680 1 Zn gxxyz
101 -1.831793 1 Zn gyyyz 103 -1.830925 1 Zn gyzzz
23 1.801043 1 Zn pz 34 -1.469778 1 Zn dyz
Vector 148 Occ=0.000000D+00 E= 1.542610D+01
MO Center= 2.2D-02, -1.9D-01, -9.3D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.984930 1 Zn py 22 1.689682 1 Zn py
115 1.529993 1 Zn gyyyy 108 1.486832 1 Zn gxxyy
110 -1.460226 1 Zn gxxzz 119 -1.417666 1 Zn gzzzz
76 -1.379808 1 Zn fyyy 39 1.371358 1 Zn dyy
78 -1.367956 1 Zn fyzz 71 -1.349241 1 Zn fxxy
Vector 149 Occ=0.000000D+00 E= 1.546287D+01
MO Center= -7.9D-02, -1.3D-01, -1.4D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.421313 1 Zn pz 23 3.769484 1 Zn pz
72 -3.066346 1 Zn fxxz 77 -3.056569 1 Zn fyyz
79 -3.056611 1 Zn fzzz 107 2.877489 1 Zn gxxxz
112 2.876142 1 Zn gxyyz 114 2.875873 1 Zn gxzzz
38 2.652221 1 Zn dxz 17 2.284196 1 Zn pz
Vector 150 Occ=0.000000D+00 E= 1.547042D+01
MO Center= 1.3D-01, -9.4D-02, -2.9D-07, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.579867 1 Zn pz 23 11.578648 1 Zn pz
72 -9.444364 1 Zn fxxz 77 -9.385385 1 Zn fyyz
79 -9.381197 1 Zn fzzz 17 7.012405 1 Zn pz
82 -6.136408 1 Zn fxxz 87 -6.152706 1 Zn fyyz
89 -6.154074 1 Zn fzzz 20 4.865616 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.547680D+01
MO Center= -1.3D-01, -1.4D-01, 4.0D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.050644 1 Zn py 22 10.284513 1 Zn py
71 -8.365814 1 Zn fxxy 76 -8.337579 1 Zn fyyy
78 -8.336171 1 Zn fyzz 16 6.219976 1 Zn py
81 -5.440195 1 Zn fxxy 86 -5.452885 1 Zn fyyy
88 -5.453464 1 Zn fyzz 19 4.299187 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.548108D+01
MO Center= 1.7D-01, -1.6D-01, 2.6D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.278897 1 Zn py 22 6.211422 1 Zn py
71 -5.058283 1 Zn fxxy 76 -5.034801 1 Zn fyyy
78 -5.032106 1 Zn fyzz 16 3.756652 1 Zn py
81 -3.286027 1 Zn fxxy 86 -3.293544 1 Zn fyyy
88 -3.294495 1 Zn fyzz 19 2.597464 1 Zn py
Vector 153 Occ=0.000000D+00 E= 1.555509D+01
MO Center= -2.7D-02, -6.5D-02, -7.4D-08, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.478894 1 Zn py 22 2.113381 1 Zn py
117 -2.031145 1 Zn gyyzz 12 1.951829 1 Zn px
76 -1.825309 1 Zn fyyy 78 -1.817246 1 Zn fyzz
21 1.679931 1 Zn px 105 1.537514 1 Zn gxxxx
36 1.526957 1 Zn dxx 73 -1.382510 1 Zn fxyy
Vector 154 Occ=0.000000D+00 E= 1.556357D+01
MO Center= 5.5D-02, -1.1D-01, 6.6D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.072954 1 Zn px 21 12.078176 1 Zn px
73 -9.911873 1 Zn fxyy 75 -9.910292 1 Zn fxzz
70 -9.711342 1 Zn fxxx 15 7.206531 1 Zn px
80 -6.330176 1 Zn fxxx 83 -6.264753 1 Zn fxyy
85 -6.267172 1 Zn fxzz 18 4.922965 1 Zn px
Vector 155 Occ=0.000000D+00 E= 1.560829D+01
MO Center= 2.2D-02, -1.4D-01, 5.5D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.630787 1 Zn fyyz 77 -1.496893 1 Zn fyyz
69 -0.842840 1 Zn fzzz 87 0.632166 1 Zn fyyz
79 0.504544 1 Zn fzzz 89 -0.188330 1 Zn fzzz
62 -0.097206 1 Zn fxxz 64 -0.094115 1 Zn fxyz
72 0.075023 1 Zn fxxz 74 0.054327 1 Zn fxyz
Vector 156 Occ=0.000000D+00 E= 1.560832D+01
MO Center= 2.2D-02, -1.4D-01, 4.4D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.592796 1 Zn fyzz 78 -1.529822 1 Zn fyzz
66 -0.882374 1 Zn fyyy 88 0.589066 1 Zn fyzz
76 0.472533 1 Zn fyyy 86 -0.231845 1 Zn fyyy
71 -0.062172 1 Zn fxxy 63 0.053085 1 Zn fxyy
13 0.050540 1 Zn py 65 -0.046140 1 Zn fxzz
Vector 157 Occ=0.000000D+00 E= 1.561937D+01
MO Center= 2.3D-02, -1.4D-01, 1.2D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.252484 1 Zn fxyz 74 -2.461074 1 Zn fxyz
84 1.024122 1 Zn fxyz 38 0.107998 1 Zn dxz
62 -0.108351 1 Zn fxxz 112 0.107340 1 Zn gxyyz
107 0.104950 1 Zn gxxxz 114 0.103163 1 Zn gxzzz
67 0.079480 1 Zn fyyz 32 -0.069611 1 Zn dxz
Vector 158 Occ=0.000000D+00 E= 1.562056D+01
MO Center= 2.3D-02, -1.4D-01, 7.2D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.226029 1 Zn fxyy 65 -2.021583 1 Zn fxzz
75 1.248961 1 Zn fxzz 73 -1.210881 1 Zn fxyy
83 0.577325 1 Zn fxyy 85 -0.448700 1 Zn fxzz
70 0.113569 1 Zn fxxx 37 0.103538 1 Zn dxy
12 -0.101624 1 Zn px 106 0.099527 1 Zn gxxxy
Vector 159 Occ=0.000000D+00 E= 1.564613D+01
MO Center= 4.2D-02, -1.3D-01, 5.8D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.685994 1 Zn gxxyy 110 7.705900 1 Zn gxxzz
117 7.685063 1 Zn gyyzz 6 7.294486 1 Zn s
4 -4.917991 1 Zn s 30 -3.940706 1 Zn dxx
33 -3.928533 1 Zn dyy 35 -3.939971 1 Zn dzz
105 3.854567 1 Zn gxxxx 119 3.852574 1 Zn gzzzz
Vector 160 Occ=0.000000D+00 E= 1.565689D+01
MO Center= 2.1D-02, -1.4D-01, -1.1D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.704854 1 Zn fxxz 72 -1.262583 1 Zn fxxz
82 0.892268 1 Zn fxxz 79 0.737988 1 Zn fzzz
69 -0.688355 1 Zn fzzz 77 0.661443 1 Zn fyyz
67 -0.558393 1 Zn fyyz 14 -0.452769 1 Zn pz
23 -0.402744 1 Zn pz 17 -0.221957 1 Zn pz
Vector 161 Occ=0.000000D+00 E= 1.571960D+01
MO Center= 2.5D-02, -1.8D-01, 9.4D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.542678 1 Zn fxxy 71 -1.873982 1 Zn fxxy
108 0.965362 1 Zn gxxyy 105 0.903223 1 Zn gxxxx
110 0.886346 1 Zn gxxzz 30 -0.827950 1 Zn dxx
36 0.738864 1 Zn dxx 68 -0.706932 1 Zn fyzz
66 -0.638911 1 Zn fyyy 81 0.543869 1 Zn fxxy
Vector 162 Occ=0.000000D+00 E= 1.578983D+01
MO Center= 1.7D-02, -1.3D-01, -2.5D-09, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.141038 1 Zn px 70 -2.092999 1 Zn fxxx
65 -1.822225 1 Zn fxzz 21 1.658954 1 Zn px
85 -1.644471 1 Zn fxzz 63 -1.571403 1 Zn fxyy
83 -1.554620 1 Zn fxyy 15 1.379167 1 Zn px
60 1.015112 1 Zn fxxx 18 0.933357 1 Zn px
Vector 163 Occ=0.000000D+00 E= 1.700780D+01
MO Center= -2.2D+00, 3.1D-01, 5.9D-08, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.347845 2 S py 127 -1.185568 2 S py
137 -0.931769 2 S py 140 0.579225 2 S py
143 -0.409265 2 S py 129 0.255369 2 S px
134 0.243967 2 S py 126 -0.224561 2 S px
136 -0.176643 2 S px 167 -0.116401 3 S py
Vector 164 Occ=0.000000D+00 E= 1.701243D+01
MO Center= -2.1D+00, 3.1D-01, -6.3D-08, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.355154 2 S pz 128 -1.192028 2 S pz
138 -0.936242 2 S pz 141 0.580481 2 S pz
144 -0.404827 2 S pz 135 0.243922 2 S pz
168 -0.242949 3 S pz 165 0.214505 3 S pz
175 0.164177 3 S pz 178 -0.094450 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.706962D+01
MO Center= 2.1D+00, 3.0D-01, -6.8D-09, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.355719 3 S pz 165 -1.192004 3 S pz
175 -0.939582 3 S pz 178 0.586975 3 S pz
181 -0.415492 3 S pz 172 0.261110 3 S pz
131 0.244324 2 S pz 128 -0.214033 2 S pz
138 -0.172894 2 S pz 72 0.135087 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707610D+01
MO Center= 2.2D+00, 3.0D-01, 9.3D-09, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.346882 3 S py 164 -1.184785 3 S py
174 -0.933646 3 S py 177 0.582651 3 S py
180 -0.413125 3 S py 166 -0.256161 3 S px
171 0.249457 3 S py 163 0.225370 3 S px
173 0.177380 3 S px 71 0.113513 1 Zn fxxy
Vector 167 Occ=0.000000D+00 E= 1.723586D+01
MO Center= -1.7D+00, 3.1D-01, 7.1D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.291300 2 S px 126 -1.117747 2 S px
136 -0.990034 2 S px 139 0.807303 2 S px
4 0.703497 1 Zn s 12 0.613952 1 Zn px
169 0.538698 3 S s 15 0.520602 1 Zn px
24 -0.492498 1 Zn px 85 -0.487358 1 Zn fxzz
Vector 168 Occ=0.000000D+00 E= 1.731474D+01
MO Center= 1.7D+00, 2.9D-01, 3.8D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.291184 3 S px 163 -1.114863 3 S px
4 -1.030614 1 Zn s 173 -1.009341 3 S px
7 0.888330 1 Zn s 176 0.886045 3 S px
5 -0.597243 1 Zn s 162 -0.519279 3 S s
3 -0.483136 1 Zn s 57 -0.466175 1 Zn dyy
Vector 169 Occ=0.000000D+00 E= 1.935030D+01
MO Center= 2.2D-02, -1.4D-01, 1.3D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.916562 1 Zn gyyyz 103 -3.724813 1 Zn gyzzz
116 -2.131039 1 Zn gyyyz 118 2.027378 1 Zn gyzzz
94 -0.576645 1 Zn gxxyz 97 -0.453415 1 Zn gxyyz
109 0.314188 1 Zn gxxyz 112 0.246744 1 Zn gxyyz
99 0.121182 1 Zn gxzzz 114 -0.065968 1 Zn gxzzz
Vector 170 Occ=0.000000D+00 E= 1.935030D+01
MO Center= 2.2D-02, -1.4D-01, 1.3D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.729217 1 Zn gyyzz 117 -3.102591 1 Zn gyyzz
100 -1.003284 1 Zn gyyyy 104 -0.909960 1 Zn gzzzz
115 0.553427 1 Zn gyyyy 119 0.502990 1 Zn gzzzz
98 -0.412031 1 Zn gxyzz 93 0.303125 1 Zn gxxyy
95 -0.258224 1 Zn gxxzz 113 0.224255 1 Zn gxyzz
Vector 171 Occ=0.000000D+00 E= 1.935239D+01
MO Center= 2.3D-02, -1.4D-01, 2.4D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.362938 1 Zn gxyyz 112 -4.550941 1 Zn gxyyz
99 -2.424780 1 Zn gxzzz 114 1.319911 1 Zn gxzzz
92 -0.363196 1 Zn gxxxz 103 -0.206710 1 Zn gyzzz
101 0.204299 1 Zn gyyyz 107 0.197964 1 Zn gxxxz
118 0.112470 1 Zn gyzzz 116 -0.111196 1 Zn gyyyz
Vector 172 Occ=0.000000D+00 E= 1.935240D+01
MO Center= 2.3D-02, -1.4D-01, 1.8D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.928948 1 Zn gxyzz 113 -4.315308 1 Zn gxyzz
96 -2.883244 1 Zn gxyyy 111 1.568871 1 Zn gxyyy
102 0.300224 1 Zn gyyzz 91 0.240436 1 Zn gxxxy
117 -0.162434 1 Zn gyyzz 106 -0.131199 1 Zn gxxxy
100 -0.053621 1 Zn gyyyy 104 -0.049843 1 Zn gzzzz
Vector 173 Occ=0.000000D+00 E= 1.935464D+01
MO Center= 2.3D-02, -1.4D-01, 1.4D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.672153 1 Zn gxxyz 109 -4.721709 1 Zn gxxyz
103 -1.698106 1 Zn gyzzz 101 -1.190422 1 Zn gyyyz
118 0.922909 1 Zn gyzzz 116 0.646598 1 Zn gyyyz
92 -0.149438 1 Zn gxxxz 99 0.132840 1 Zn gxzzz
107 0.081101 1 Zn gxxxz 114 -0.072397 1 Zn gxzzz
Vector 174 Occ=0.000000D+00 E= 1.935475D+01
MO Center= 2.3D-02, -1.4D-01, -9.4D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.708867 1 Zn gxxyy 95 -3.924278 1 Zn gxxzz
108 -2.564274 1 Zn gxxyy 110 2.136515 1 Zn gxxzz
104 0.732279 1 Zn gzzzz 100 -0.705422 1 Zn gyyyy
102 -0.470135 1 Zn gyyzz 119 -0.397505 1 Zn gzzzz
115 0.383558 1 Zn gyyyy 117 0.256547 1 Zn gyyzz
Vector 175 Occ=0.000000D+00 E= 1.935938D+01
MO Center= 2.3D-02, -1.4D-01, -6.8D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.086063 1 Zn gxxxz 99 -3.295965 1 Zn gxzzz
97 -2.334844 1 Zn gxyyz 107 -2.237113 1 Zn gxxxz
114 1.784486 1 Zn gxzzz 112 1.260883 1 Zn gxyyz
94 0.322617 1 Zn gxxyz 109 -0.176190 1 Zn gxxyz
101 -0.054175 1 Zn gyyyz 103 -0.053182 1 Zn gyzzz
Vector 176 Occ=0.000000D+00 E= 1.936646D+01
MO Center= 2.3D-02, -1.4D-01, -7.9D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.095206 1 Zn gxxxy 98 -3.538128 1 Zn gxyzz
96 -2.899748 1 Zn gxyyy 106 -2.254986 1 Zn gxxxy
113 1.911238 1 Zn gxyzz 111 1.562972 1 Zn gxyyy
93 0.248119 1 Zn gxxyy 108 -0.130093 1 Zn gxxyy
95 0.118283 1 Zn gxxzz 15 -0.097267 1 Zn px
Vector 177 Occ=0.000000D+00 E= 1.938548D+01
MO Center= 2.3D-02, -1.4D-01, -3.5D-10, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.289945 1 Zn gxxzz 93 3.405942 1 Zn gxxyy
110 -2.338775 1 Zn gxxzz 108 -1.853762 1 Zn gxxyy
90 -1.305452 1 Zn gxxxx 102 -0.965664 1 Zn gyyzz
105 0.749919 1 Zn gxxxx 104 -0.561353 1 Zn gzzzz
117 0.488957 1 Zn gyyzz 100 -0.413667 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.489121D+01
MO Center= 2.2D-02, -1.4D-01, 2.8D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.071702 1 Zn pz 72 -4.076193 1 Zn fxxz
77 -4.081402 1 Zn fyyz 79 -4.081599 1 Zn fzzz
62 -3.745026 1 Zn fxxz 67 -3.743066 1 Zn fyyz
69 -3.743000 1 Zn fzzz 23 2.946159 1 Zn pz
11 1.760941 1 Zn pz 17 1.751507 1 Zn pz
Vector 179 Occ=0.000000D+00 E= 3.490173D+01
MO Center= 2.2D-02, -1.4D-01, -3.0D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.080541 1 Zn py 71 -4.093119 1 Zn fxxy
76 -4.089195 1 Zn fyyy 78 -4.089251 1 Zn fyzz
61 -3.742462 1 Zn fxxy 66 -3.743538 1 Zn fyyy
68 -3.743521 1 Zn fyzz 22 2.958225 1 Zn py
10 1.761368 1 Zn py 16 1.756483 1 Zn py
Vector 180 Occ=0.000000D+00 E= 3.500512D+01
MO Center= 2.3D-02, -1.4D-01, -1.4D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.205839 1 Zn px 70 -4.196757 1 Zn fxxx
73 -4.168707 1 Zn fxyy 75 -4.164881 1 Zn fxzz
60 -3.750376 1 Zn fxxx 63 -3.759488 1 Zn fxyy
65 -3.760736 1 Zn fxzz 21 3.059858 1 Zn px
15 1.814454 1 Zn px 9 1.771411 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.135052D+01
MO Center= 2.2D-02, -1.4D-01, -3.6D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.590374 1 Zn dyz 34 -17.186805 1 Zn dyz
94 14.592912 1 Zn gxxyz 101 14.593168 1 Zn gyyyz
103 14.593216 1 Zn gyzzz 109 10.800233 1 Zn gxxyz
116 10.799916 1 Zn gyyyz 118 10.799877 1 Zn gyzzz
40 -9.559990 1 Zn dyz 52 0.299759 1 Zn dyz
Vector 182 Occ=0.000000D+00 E= 4.135064D+01
MO Center= 2.2D-02, -1.4D-01, 2.9D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.492109 1 Zn dyy 47 -11.087311 1 Zn dzz
33 -8.745893 1 Zn dyy 35 8.433043 1 Zn dzz
95 -7.418933 1 Zn gxxzz 100 7.424073 1 Zn gyyyy
93 7.166986 1 Zn gxxyy 104 -7.162091 1 Zn gzzzz
110 -5.488845 1 Zn gxxzz 115 5.495324 1 Zn gyyyy
Vector 183 Occ=0.000000D+00 E= 4.136723D+01
MO Center= 2.2D-02, -1.4D-01, 1.5D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.583364 1 Zn dxz 32 -17.229639 1 Zn dxz
92 14.593242 1 Zn gxxxz 97 14.595034 1 Zn gxyyz
99 14.595356 1 Zn gxzzz 107 10.823665 1 Zn gxxxz
112 10.821195 1 Zn gxyyz 114 10.820789 1 Zn gxzzz
38 -9.523131 1 Zn dxz 50 0.338975 1 Zn dxz
Vector 184 Occ=0.000000D+00 E= 4.137415D+01
MO Center= 2.2D-02, -1.4D-01, -1.2D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.577319 1 Zn dxy 31 -17.252248 1 Zn dxy
91 14.592087 1 Zn gxxxy 96 14.595045 1 Zn gxyyy
98 14.595394 1 Zn gxyzz 106 10.835782 1 Zn gxxxy
111 10.831616 1 Zn gxyyy 113 10.831169 1 Zn gxyzz
37 -9.501464 1 Zn dxy 49 0.365256 1 Zn dxy
Vector 185 Occ=0.000000D+00 E= 4.140385D+01
MO Center= 2.3D-02, -1.4D-01, 3.8D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.036038 1 Zn dxx 30 -10.001220 1 Zn dxx
90 8.411454 1 Zn gxxxx 102 -8.447030 1 Zn gyyzz
47 -6.834807 1 Zn dzz 117 -6.316196 1 Zn gyyzz
105 6.267927 1 Zn gxxxx 45 -6.145439 1 Zn dyy
36 -5.458177 1 Zn dxx 35 5.294388 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674468D+01
MO Center= 2.3D-02, -1.4D-01, 4.0D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.993311 1 Zn gxxyy 110 27.995381 1 Zn gxxzz
117 28.003246 1 Zn gyyzz 30 -21.132938 1 Zn dxx
33 -21.144820 1 Zn dyy 35 -21.149434 1 Zn dzz
93 20.634129 1 Zn gxxyy 95 20.637235 1 Zn gxxzz
102 20.637942 1 Zn gyyzz 6 17.247364 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.429732D+01
MO Center= 2.2D-02, -1.4D-01, 8.3D-11, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.953101 1 Zn s 30 -26.447546 1 Zn dxx
33 -26.396375 1 Zn dyy 35 -26.394929 1 Zn dzz
108 25.680283 1 Zn gxxyy 110 25.678544 1 Zn gxxzz
117 25.660225 1 Zn gyyzz 3 20.803985 1 Zn s
6 20.214323 1 Zn s 5 -15.794771 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942440D+02
MO Center= -1.8D+00, 3.1D-01, 2.6D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.846327 2 S s 122 -1.644623 2 S s
120 -1.471498 2 S s 124 1.111997 2 S s
123 0.814178 2 S s 125 0.808656 2 S s
158 -0.625085 3 S s 159 0.555937 3 S s
145 -0.551763 2 S dxx 148 -0.551274 2 S dyy
Vector 189 Occ=0.000000D+00 E= 1.943081D+02
MO Center= 1.8D+00, 3.0D-01, 1.5D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.846532 3 S s 159 -1.645696 3 S s
157 -1.471533 3 S s 161 1.106378 3 S s
162 0.902922 3 S s 160 0.809523 3 S s
121 0.625533 2 S s 122 -0.558350 2 S s
182 -0.556698 3 S dxx 185 -0.556297 3 S dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475156D+02
MO Center= 2.2D-02, -1.4D-01, -2.4D-13, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001185 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913657D+01
MO Center= -2.3D+00, 3.1D-01, -2.0D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654161 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910233D+01
MO Center= 2.2D+00, 3.0D-01, -8.3D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654165 3 S s 157 0.410919 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246098D+01
MO Center= 2.2D-02, -1.4D-01, -2.2D-10, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986563 1 Zn s 3 -0.044926 1 Zn s
4 0.033466 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.743916D+01
MO Center= 2.2D-02, -1.4D-01, 5.5D-09, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998883 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.743867D+01
MO Center= 2.2D-02, -1.4D-01, -5.4D-09, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998882 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.743677D+01
MO Center= 2.2D-02, -1.4D-01, 5.3D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998858 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.217192D+00
MO Center= -2.3D+00, 3.1D-01, -2.7D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590993 2 S s 122 0.521015 2 S s
121 -0.320546 2 S s 120 -0.119604 2 S s
124 0.026958 2 S s
Vector 9 Occ=1.000000D+00 E=-8.182918D+00
MO Center= 2.2D+00, 3.0D-01, -5.9D-10, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589705 3 S s 159 0.521887 3 S s
158 -0.320652 3 S s 157 -0.119634 3 S s
161 0.027140 3 S s
Vector 10 Occ=1.000000D+00 E=-6.175379D+00
MO Center= -2.3D+00, 3.1D-01, 5.6D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.690568 2 S px 126 0.369162 2 S px
130 -0.153665 2 S py 127 -0.082172 2 S py
136 0.058266 2 S px
Vector 11 Occ=1.000000D+00 E=-6.173935D+00
MO Center= -2.3D+00, 3.1D-01, 1.3D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.691141 2 S py 127 0.368491 2 S py
129 0.153803 2 S px 126 0.081977 2 S px
137 0.057794 2 S py
Vector 12 Occ=1.000000D+00 E=-6.172591D+00
MO Center= -2.3D+00, 3.1D-01, -1.8D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707930 2 S pz 128 0.377811 2 S pz
138 0.058858 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.153430D+00
MO Center= 2.2D+00, 3.0D-01, 5.1D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.687682 3 S py 164 0.367993 3 S py
166 -0.164184 3 S px 163 -0.087865 3 S px
174 0.058092 3 S py
Vector 14 Occ=1.000000D+00 E=-6.140908D+00
MO Center= 2.2D+00, 3.0D-01, -7.7D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.687840 3 S px 163 0.367932 3 S px
167 0.164243 3 S py 164 0.087847 3 S py
173 0.058470 3 S px
Vector 15 Occ=1.000000D+00 E=-6.135578D+00
MO Center= 2.2D+00, 3.0D-01, 1.2D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707589 3 S pz 165 0.378227 3 S pz
175 0.058732 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.095083D+00
MO Center= 2.2D-02, -1.4D-01, -5.0D-09, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622322 1 Zn s 4 0.315420 1 Zn s
5 -0.145739 1 Zn s 33 0.146312 1 Zn dyy
30 0.145367 1 Zn dxx 35 0.145905 1 Zn dzz
6 0.087057 1 Zn s 48 0.069588 1 Zn dxx
51 0.069261 1 Zn dyy 53 0.069245 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.487620D+00
MO Center= 2.2D-02, -1.4D-01, 6.7D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984660 1 Zn py 19 -0.026704 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.486070D+00
MO Center= 2.2D-02, -1.4D-01, -6.8D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984786 1 Zn pz 20 -0.026477 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.482948D+00
MO Center= 2.3D-02, -1.4D-01, -1.2D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985318 1 Zn px 18 -0.028073 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.129504D-01
MO Center= 1.8D+00, 2.5D-01, 3.9D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.663911 3 S s 160 -0.340310 3 S s
162 0.275597 3 S s 159 -0.210608 3 S s
30 0.183980 1 Zn dxx 124 0.152871 2 S s
158 0.097506 3 S s 35 -0.089978 1 Zn dzz
123 -0.079292 2 S s 33 -0.077495 1 Zn dyy
Vector 21 Occ=1.000000D+00 E=-8.876701D-01
MO Center= -1.8D+00, 2.8D-01, 6.2D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.650955 2 S s 123 -0.335669 2 S s
125 0.283516 2 S s 122 -0.214874 2 S s
161 -0.193364 3 S s 31 -0.128224 1 Zn dxy
30 0.116452 1 Zn dxx 121 0.098757 2 S s
160 0.098066 3 S s 151 0.076900 2 S dxx
Vector 22 Occ=1.000000D+00 E=-7.661323D-01
MO Center= 2.0D-02, -1.4D-01, -7.0D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.825438 1 Zn dyy 35 -0.707766 1 Zn dzz
31 0.584513 1 Zn dxy 30 -0.113668 1 Zn dxx
51 0.103907 1 Zn dyy 53 -0.087066 1 Zn dzz
49 0.079841 1 Zn dxy 124 0.033921 2 S s
Vector 23 Occ=1.000000D+00 E=-7.659045D-01
MO Center= 2.2D-02, -1.4D-01, 1.8D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658193 1 Zn dyz 52 0.206363 1 Zn dyz
46 0.035881 1 Zn dyz 32 0.033111 1 Zn dxz
Vector 24 Occ=1.000000D+00 E=-7.649637D-01
MO Center= 1.8D-02, -1.4D-01, -7.1D-07, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.516393 1 Zn dxy 35 0.310463 1 Zn dzz
33 -0.294735 1 Zn dyy 49 0.207110 1 Zn dxy
124 0.054843 2 S s 161 -0.044016 3 S s
53 0.038087 1 Zn dzz 51 -0.037061 1 Zn dyy
43 0.031518 1 Zn dxy 123 -0.028001 2 S s
Vector 25 Occ=1.000000D+00 E=-7.627075D-01
MO Center= 2.2D-02, -1.4D-01, 7.4D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.638290 1 Zn dxz 50 0.223346 1 Zn dxz
44 0.034192 1 Zn dxz 34 -0.033858 1 Zn dyz
178 0.027100 3 S pz
Vector 26 Occ=1.000000D+00 E=-7.595618D-01
MO Center= 1.9D-02, -8.4D-02, -3.6D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.889919 1 Zn dxx 35 -0.550251 1 Zn dzz
33 -0.368313 1 Zn dyy 124 -0.141422 2 S s
161 -0.141001 3 S s 48 0.122589 1 Zn dxx
31 0.103395 1 Zn dxy 53 -0.074720 1 Zn dzz
123 0.071422 2 S s 160 0.069943 3 S s
Vector 27 Occ=1.000000D+00 E=-5.685973D-01
MO Center= -3.2D-01, 1.7D-01, -1.3D-08, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.341002 1 Zn s 139 -0.321029 2 S px
176 0.263805 3 S px 3 0.168863 1 Zn s
136 -0.165424 2 S px 35 -0.147107 1 Zn dzz
125 0.141731 2 S s 173 0.133381 3 S px
124 0.130985 2 S s 33 -0.128811 1 Zn dyy
Vector 28 Occ=1.000000D+00 E=-5.218964D-01
MO Center= 1.1D+00, 2.9D-01, 1.5D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.438892 3 S py 139 0.275686 2 S px
176 0.249994 3 S px 174 0.212170 3 S py
180 0.177956 3 S py 167 -0.145713 3 S py
136 0.136343 2 S px 173 0.125993 3 S px
142 0.123252 2 S px 162 0.118248 3 S s
Vector 29 Occ=1.000000D+00 E=-5.186405D-01
MO Center= 1.3D+00, 2.3D-01, -2.2D-06, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.425088 3 S py 176 -0.346634 3 S px
139 -0.220855 2 S px 174 0.205445 3 S py
31 -0.187215 1 Zn dxy 180 0.184521 3 S py
173 -0.167181 3 S px 167 -0.139995 3 S py
179 -0.136790 3 S px 136 -0.117303 2 S px
Vector 30 Occ=1.000000D+00 E=-4.592995D-01
MO Center= 6.1D-01, 2.7D-01, 7.3D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.462469 3 S pz 141 0.329133 2 S pz
181 0.252090 3 S pz 175 0.223568 3 S pz
144 0.196857 2 S pz 138 0.160431 2 S pz
168 -0.154294 3 S pz 131 -0.110731 2 S pz
17 0.090964 1 Zn pz 165 -0.081662 3 S pz
Vector 31 Occ=0.000000D+00 E=-4.212147D-01
MO Center= -6.5D-01, 2.9D-01, 3.6D-07, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.474737 2 S pz 178 -0.358865 3 S pz
144 0.267211 2 S pz 138 0.231793 2 S pz
32 0.217390 1 Zn dxz 181 -0.182192 3 S pz
175 -0.173933 3 S pz 131 -0.159034 2 S pz
168 0.119332 3 S pz 128 -0.084384 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.054613D-01
MO Center= -2.1D+00, 2.7D-01, -6.3D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.546830 2 S py 143 0.323518 2 S py
137 0.266364 2 S py 130 -0.184135 2 S py
31 0.154333 1 Zn dxy 139 0.147876 2 S px
127 -0.097776 2 S py 142 0.092118 2 S px
134 -0.074712 2 S py 162 0.071367 3 S s
Vector 33 Occ=0.000000D+00 E=-2.852177D-01
MO Center= -4.9D-02, -3.5D-01, -1.5D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.475705 1 Zn s 139 0.291390 2 S px
176 -0.291534 3 S px 30 -0.255076 1 Zn dxx
142 0.229751 2 S px 179 -0.209312 3 S px
7 -0.155663 1 Zn s 124 0.152022 2 S s
3 0.141016 1 Zn s 161 0.139145 3 S s
Vector 34 Occ=0.000000D+00 E=-2.090897D-01
MO Center= -3.0D-02, -1.2D-01, 1.8D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.576008 1 Zn pz 17 0.389184 1 Zn pz
20 0.326822 1 Zn pz 141 -0.195663 2 S pz
178 -0.195908 3 S pz 144 -0.189776 2 S pz
181 -0.170251 3 S pz 153 0.120856 2 S dxz
190 -0.110210 3 S dxz 138 -0.093345 2 S pz
Vector 35 Occ=0.000000D+00 E=-2.022016D-01
MO Center= -5.1D-02, 2.8D-01, -1.6D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.603267 1 Zn py 7 0.526797 1 Zn s
16 0.362452 1 Zn py 19 0.295864 1 Zn py
54 -0.213983 1 Zn dxx 143 -0.188657 2 S py
132 -0.170978 2 S s 180 -0.158740 3 S py
140 -0.156051 2 S py 139 -0.155053 2 S px
Vector 36 Occ=0.000000D+00 E=-1.280382D-01
MO Center= -1.1D+00, 2.2D-03, -2.1D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.954424 2 S s 8 0.858633 1 Zn s
7 -0.851844 1 Zn s 169 0.597632 3 S s
4 0.544524 1 Zn s 133 0.277249 2 S px
142 0.261326 2 S px 179 -0.246110 3 S px
170 -0.210661 3 S px 5 0.208010 1 Zn s
Vector 37 Occ=0.000000D+00 E=-1.192581D-01
MO Center= 7.5D-01, -1.2D-01, -2.4D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.538932 1 Zn px 24 0.533619 1 Zn px
162 -0.328551 3 S s 125 0.312701 2 S s
8 0.296070 1 Zn s 169 0.291609 3 S s
161 -0.254622 3 S s 124 0.193477 2 S s
133 0.187231 2 S px 4 0.171435 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.815709D-02
MO Center= -2.5D-01, 1.3D-02, -2.7D-06, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.855738 1 Zn py 7 -0.472571 1 Zn s
25 -0.350128 1 Zn py 134 0.350865 2 S py
54 0.219839 1 Zn dxx 132 0.215881 2 S s
162 -0.189416 3 S s 16 -0.188163 1 Zn py
169 0.185618 3 S s 125 -0.180515 2 S s
Vector 39 Occ=0.000000D+00 E=-8.717793D-02
MO Center= -4.9D-01, 5.9D-02, 2.9D-06, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.866568 1 Zn pz 135 0.433596 2 S pz
26 -0.320706 1 Zn pz 17 -0.188778 1 Zn pz
172 0.157218 3 S pz 20 -0.156430 1 Zn pz
153 -0.109017 2 S dxz 141 -0.106414 2 S pz
190 0.087097 3 S dxz 144 -0.075076 2 S pz
Vector 40 Occ=0.000000D+00 E=-7.038309D-02
MO Center= -1.2D+00, 4.0D-01, -2.0D-06, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.482465 2 S px 132 0.645100 2 S s
170 -0.589100 3 S px 169 -0.553557 3 S s
7 0.462434 1 Zn s 24 0.443589 1 Zn px
8 -0.380995 1 Zn s 59 -0.357911 1 Zn dzz
57 -0.344282 1 Zn dyy 179 0.289892 3 S px
Vector 41 Occ=0.000000D+00 E=-6.009820D-02
MO Center= 7.3D-01, 3.6D-01, -1.6D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -1.576889 3 S s 132 1.549542 2 S s
24 1.523786 1 Zn px 134 -1.246854 2 S py
170 1.177767 3 S px 171 1.072598 3 S py
133 0.599333 2 S px 143 0.336760 2 S py
142 0.247897 2 S px 180 -0.232206 3 S py
Vector 42 Occ=0.000000D+00 E=-5.552498D-02
MO Center= 5.2D-02, 2.9D-01, 1.0D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.352446 2 S pz 172 -1.006845 3 S pz
144 -0.468573 2 S pz 181 0.357374 3 S pz
29 -0.266524 1 Zn pz 141 -0.156716 2 S pz
178 0.139523 3 S pz 138 -0.092520 2 S pz
56 0.081952 1 Zn dxz 175 0.078857 3 S pz
Vector 43 Occ=0.000000D+00 E=-4.844867D-02
MO Center= 4.8D-01, 8.8D-01, -7.0D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.917949 2 S s 169 -3.848246 3 S s
24 3.267787 1 Zn px 170 1.973256 3 S px
133 1.734161 2 S px 142 0.491288 2 S px
15 0.382661 1 Zn px 180 0.341336 3 S py
179 0.334682 3 S px 171 -0.319730 3 S py
Vector 44 Occ=0.000000D+00 E=-4.060715D-02
MO Center= 2.1D-01, -5.0D-01, -1.9D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.667920 1 Zn px 7 1.020703 1 Zn s
27 -0.910182 1 Zn px 55 -0.891511 1 Zn dxy
169 -0.720545 3 S s 125 0.622294 2 S s
180 0.477441 3 S py 162 -0.444453 3 S s
57 -0.403953 1 Zn dyy 134 -0.367375 2 S py
Vector 45 Occ=0.000000D+00 E=-3.834443D-02
MO Center= 1.7D-01, -2.2D-02, 1.0D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.516291 1 Zn dyz 172 0.930960 3 S pz
135 0.687081 2 S pz 29 -0.579273 1 Zn pz
181 -0.419752 3 S pz 144 -0.317376 2 S pz
26 -0.264085 1 Zn pz 192 0.213238 3 S dyz
155 0.177496 2 S dyz 52 -0.147500 1 Zn dyz
Vector 46 Occ=0.000000D+00 E=-3.794143D-02
MO Center= 7.8D-02, -2.8D-01, -6.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.646977 1 Zn s 24 -1.508428 1 Zn px
132 -1.358724 2 S s 57 -0.894056 1 Zn dyy
171 -0.827456 3 S py 133 -0.740134 2 S px
134 -0.726528 2 S py 169 0.633983 3 S s
28 0.630100 1 Zn py 143 0.514793 2 S py
Vector 47 Occ=0.000000D+00 E=-3.497118D-02
MO Center= -3.5D-01, -7.9D-01, -4.9D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.988198 1 Zn s 8 -3.196049 1 Zn s
132 2.015482 2 S s 54 -1.342357 1 Zn dxx
169 1.256607 3 S s 59 -1.176551 1 Zn dzz
57 -0.693615 1 Zn dyy 142 0.640475 2 S px
179 -0.524567 3 S px 51 -0.429687 1 Zn dyy
Vector 48 Occ=0.000000D+00 E=-1.546463D-02
MO Center= 2.1D-01, -2.5D-01, 1.0D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.735866 3 S pz 135 1.444811 2 S pz
29 -1.435649 1 Zn pz 58 -0.830083 1 Zn dyz
181 -0.528495 3 S pz 26 -0.478000 1 Zn pz
144 -0.293384 2 S pz 56 0.185858 1 Zn dxz
153 -0.158757 2 S dxz 190 0.120335 3 S dxz
Vector 49 Occ=0.000000D+00 E=-1.477315D-02
MO Center= -6.9D-03, 9.9D-01, -9.8D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.937108 1 Zn s 171 1.582379 3 S py
8 -1.568377 1 Zn s 28 -1.386542 1 Zn py
134 1.339300 2 S py 132 1.005962 2 S s
57 -0.821769 1 Zn dyy 27 0.515003 1 Zn px
169 -0.432457 3 S s 143 -0.391586 2 S py
Vector 50 Occ=0.000000D+00 E=-1.102937D-02
MO Center= 5.5D-01, -3.6D-01, 2.4D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.684969 3 S s 132 -4.106727 2 S s
24 -2.735032 1 Zn px 27 -2.225949 1 Zn px
7 1.080709 1 Zn s 134 0.786528 2 S py
179 -0.746979 3 S px 8 -0.704367 1 Zn s
55 0.655600 1 Zn dxy 125 0.610876 2 S s
Vector 51 Occ=0.000000D+00 E= 3.281950D-03
MO Center= 7.4D-02, -3.9D-02, 1.4D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.248743 1 Zn dxz 144 0.721923 2 S pz
181 -0.724261 3 S pz 153 -0.340803 2 S dxz
190 -0.323136 3 S dxz 135 -0.286868 2 S pz
32 -0.181381 1 Zn dxz 155 0.155009 2 S dyz
38 -0.131531 1 Zn dxz 192 -0.131160 3 S dyz
Vector 52 Occ=0.000000D+00 E= 1.902482D-02
MO Center= -9.3D-02, -1.3D+00, -4.7D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 16.218619 1 Zn s 169 -6.396784 3 S s
132 -5.975341 2 S s 133 -3.061549 2 S px
170 2.900952 3 S px 8 -1.603701 1 Zn s
59 -1.135426 1 Zn dzz 57 -0.986778 1 Zn dyy
125 0.984174 2 S s 162 0.987556 3 S s
Vector 53 Occ=0.000000D+00 E= 4.694798D-02
MO Center= 2.5D-01, 1.9D-01, 3.4D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.830062 3 S px 7 1.709939 1 Zn s
55 -1.713515 1 Zn dxy 142 -1.492726 2 S px
179 -1.410568 3 S px 132 -1.342974 2 S s
133 1.248967 2 S px 125 -0.974758 2 S s
27 -0.962386 1 Zn px 162 0.950169 3 S s
Vector 54 Occ=0.000000D+00 E= 4.904237D-02
MO Center= 4.4D-02, -1.8D-02, 3.9D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.565354 1 Zn pz 17 -0.920811 1 Zn pz
20 -0.749076 1 Zn pz 29 -0.721730 1 Zn pz
172 -0.542297 3 S pz 135 -0.511182 2 S pz
14 -0.305427 1 Zn pz 89 0.277909 1 Zn fzzz
87 0.275419 1 Zn fyyz 82 0.241834 1 Zn fxxz
Vector 55 Occ=0.000000D+00 E= 5.684688D-02
MO Center= 7.7D-02, 7.0D-01, -8.1D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.766019 1 Zn s 132 -4.994483 2 S s
169 -4.995022 3 S s 25 3.407361 1 Zn py
170 2.325338 3 S px 133 -2.271417 2 S px
54 0.837733 1 Zn dxx 16 -0.790172 1 Zn py
19 -0.757302 1 Zn py 4 0.563909 1 Zn s
Vector 56 Occ=0.000000D+00 E= 9.443208D-02
MO Center= -6.9D-01, 2.6D-01, -3.1D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.184570 1 Zn px 169 -13.434967 3 S s
132 11.492080 2 S s 133 4.127478 2 S px
170 4.060426 3 S px 7 3.204672 1 Zn s
134 -1.918657 2 S py 55 1.871973 1 Zn dxy
171 1.720933 3 S py 179 1.295173 3 S px
Vector 57 Occ=0.000000D+00 E= 9.974657D-02
MO Center= 7.4D-01, 5.3D-01, 9.1D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.886766 1 Zn s 132 -4.254379 2 S s
24 -3.810943 1 Zn px 125 -2.526385 2 S s
169 2.454997 3 S s 59 -2.391903 1 Zn dzz
142 -2.401818 2 S px 162 -2.380610 3 S s
57 -2.229128 1 Zn dyy 170 -2.086449 3 S px
Vector 58 Occ=0.000000D+00 E= 1.661877D-01
MO Center= 3.9D-01, 6.6D-01, 9.1D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 6.094067 1 Zn dxx 7 -4.416479 1 Zn s
169 -3.046927 3 S s 57 2.569361 1 Zn dyy
59 2.500752 1 Zn dzz 125 -2.167565 2 S s
8 1.998943 1 Zn s 162 -1.955247 3 S s
180 1.783487 3 S py 132 -1.731452 2 S s
Vector 59 Occ=0.000000D+00 E= 1.758615D-01
MO Center= -6.0D-01, 3.9D-01, 2.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.273358 2 S pz 135 -1.793838 2 S pz
181 -1.496282 3 S pz 172 1.025710 3 S pz
141 -0.735029 2 S pz 192 -0.507024 3 S dyz
178 0.500531 3 S pz 155 0.373323 2 S dyz
29 0.169565 1 Zn pz 56 0.167059 1 Zn dxz
Vector 60 Occ=0.000000D+00 E= 1.764977D-01
MO Center= -6.2D-02, 6.8D-01, -2.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.079071 1 Zn s 132 2.977308 2 S s
24 2.956139 1 Zn px 169 -2.570517 3 S s
143 -2.055596 2 S py 54 -1.844744 1 Zn dxx
180 1.784091 3 S py 170 1.398861 3 S px
134 1.213456 2 S py 57 -1.095915 1 Zn dyy
Vector 61 Occ=0.000000D+00 E= 1.826973D-01
MO Center= -2.6D-02, -4.5D-02, -1.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.353432 1 Zn px 7 4.097603 1 Zn s
169 -3.707948 3 S s 132 2.823538 2 S s
142 2.254591 2 S px 125 1.280466 2 S s
162 -1.253007 3 S s 170 1.075280 3 S px
59 -1.050950 1 Zn dzz 54 -1.040841 1 Zn dxx
Vector 62 Occ=0.000000D+00 E= 1.833977D-01
MO Center= 4.4D-01, 2.4D-01, 6.6D-06, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.134063 3 S dyz 144 1.009854 2 S pz
135 -0.880327 2 S pz 155 -0.615997 2 S dyz
153 -0.508689 2 S dxz 181 -0.387222 3 S pz
190 -0.335739 3 S dxz 141 -0.321840 2 S pz
172 0.296742 3 S pz 186 0.250657 3 S dyz
Vector 63 Occ=0.000000D+00 E= 1.872580D-01
MO Center= -1.0D+00, -2.5D-01, -1.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.748119 1 Zn s 54 -2.935289 1 Zn dxx
142 2.708477 2 S px 57 -2.539821 1 Zn dyy
59 -2.476866 1 Zn dzz 169 -2.297166 3 S s
24 2.234002 1 Zn px 8 -1.671149 1 Zn s
133 -1.639806 2 S px 132 1.112822 2 S s
Vector 64 Occ=0.000000D+00 E= 1.940055D-01
MO Center= 1.3D+00, -5.0D-01, -2.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 7.196695 1 Zn px 169 -6.157535 3 S s
132 4.655710 2 S s 179 3.889578 3 S px
7 -3.722673 1 Zn s 162 -2.700388 3 S s
54 2.504905 1 Zn dxx 125 1.746624 2 S s
59 1.561318 1 Zn dzz 57 1.517038 1 Zn dyy
Vector 65 Occ=0.000000D+00 E= 2.043666D-01
MO Center= 8.4D-01, 3.2D-01, 2.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.349604 3 S pz 172 2.195251 3 S pz
135 1.476480 2 S pz 144 -1.403624 2 S pz
29 -0.805943 1 Zn pz 178 0.695618 3 S pz
190 -0.598837 3 S dxz 153 0.449356 2 S dxz
155 -0.428029 2 S dyz 141 0.405490 2 S pz
Vector 66 Occ=0.000000D+00 E= 2.163492D-01
MO Center= -4.6D-01, 2.9D-01, -1.6D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.157562 1 Zn s 132 -1.967791 2 S s
57 -1.507793 1 Zn dyy 134 1.508281 2 S py
180 -1.500792 3 S py 143 -1.456438 2 S py
171 1.368252 3 S py 169 -1.236542 3 S s
59 -1.164539 1 Zn dzz 133 -1.113228 2 S px
Vector 67 Occ=0.000000D+00 E= 2.215721D-01
MO Center= -7.8D-01, 2.0D-01, -2.1D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.221037 2 S dyz 181 -0.801645 3 S pz
192 0.770094 3 S dyz 172 0.748285 3 S pz
144 -0.665768 2 S pz 135 0.652258 2 S pz
58 -0.568018 1 Zn dyz 29 -0.280010 1 Zn pz
149 0.272463 2 S dyz 178 0.259037 3 S pz
Vector 68 Occ=0.000000D+00 E= 2.391809D-01
MO Center= -2.5D-01, 2.1D-01, 4.7D-07, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.896764 1 Zn s 132 -2.803990 2 S s
169 -2.642796 3 S s 170 1.457894 3 S px
133 -1.173750 2 S px 59 -1.029019 1 Zn dzz
180 -0.995694 3 S py 54 0.960785 1 Zn dxx
143 -0.932035 2 S py 171 0.898904 3 S py
Vector 69 Occ=0.000000D+00 E= 2.691918D-01
MO Center= -2.1D-01, 2.8D-01, 6.5D-06, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.305278 2 S pz 181 1.183545 3 S pz
153 1.038257 2 S dxz 172 -0.866438 3 S pz
190 -0.853413 3 S dxz 135 -0.849122 2 S pz
58 -0.514692 1 Zn dyz 178 -0.370502 3 S pz
17 -0.350617 1 Zn pz 141 -0.347196 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.807217D-01
MO Center= -8.7D-01, -8.3D-03, -2.5D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.176637 1 Zn s 125 6.072269 2 S s
132 -5.051333 2 S s 162 -2.665434 3 S s
124 -1.789728 2 S s 151 -1.518046 2 S dxx
170 1.476442 3 S px 27 -1.262111 1 Zn px
179 -1.062233 3 S px 57 -1.047351 1 Zn dyy
Vector 71 Occ=0.000000D+00 E= 2.922130D-01
MO Center= 8.4D-01, 5.2D-02, -1.9D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.042145 1 Zn s 169 -6.762676 3 S s
162 5.388305 3 S s 132 -4.291380 2 S s
57 -2.145806 1 Zn dyy 133 -2.147969 2 S px
59 -2.110462 1 Zn dzz 170 1.857616 3 S px
161 -1.648244 3 S s 125 1.460474 2 S s
Vector 72 Occ=0.000000D+00 E= 3.582487D-01
MO Center= 2.6D-01, 2.1D-02, 1.2D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.144938 1 Zn dxz 181 -1.476708 3 S pz
144 1.239333 2 S pz 50 -1.097786 1 Zn dxz
190 1.011093 3 S dxz 153 0.841136 2 S dxz
32 0.496749 1 Zn dxz 172 0.467688 3 S pz
192 0.402854 3 S dyz 155 -0.398380 2 S dyz
Vector 73 Occ=0.000000D+00 E= 3.809631D-01
MO Center= 4.8D-01, 1.8D-01, -1.2D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 6.019805 1 Zn px 132 5.306200 2 S s
169 -3.515220 3 S s 55 3.098025 1 Zn dxy
54 -2.261401 1 Zn dxx 125 1.955391 2 S s
133 1.735933 2 S px 180 -1.483757 3 S py
162 -1.280009 3 S s 179 1.160213 3 S px
Vector 74 Occ=0.000000D+00 E= 3.896005D-01
MO Center= -4.4D-01, 1.9D-01, 1.1D-06, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -4.815479 3 S s 24 4.657273 1 Zn px
54 3.176660 1 Zn dxx 55 2.306188 1 Zn dxy
162 -2.061327 3 S s 132 1.974096 2 S s
170 1.752450 3 S px 4 1.457162 1 Zn s
5 1.384127 1 Zn s 143 1.225279 2 S py
Vector 75 Occ=0.000000D+00 E= 4.862242D-01
MO Center= -3.2D-01, 1.0D-01, -9.2D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.115453 2 S s 162 9.312093 3 S s
54 -5.674517 1 Zn dxx 4 4.147848 1 Zn s
142 3.415783 2 S px 5 3.082346 1 Zn s
179 -2.777478 3 S px 124 -2.272149 2 S s
161 -1.987816 3 S s 57 1.788063 1 Zn dyy
Vector 76 Occ=0.000000D+00 E= 5.083620D-01
MO Center= 1.8D-02, -1.1D-01, -3.1D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.716218 1 Zn dyz 58 -1.577020 1 Zn dyz
34 -1.359254 1 Zn dyz 40 0.657253 1 Zn dyz
109 0.273578 1 Zn gxxyz 116 0.274137 1 Zn gyyyz
118 0.273814 1 Zn gyzzz 46 -0.218064 1 Zn dyz
135 0.218236 2 S pz 172 0.215313 3 S pz
Vector 77 Occ=0.000000D+00 E= 5.121509D-01
MO Center= -9.2D-02, -9.4D-02, 1.7D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.767379 2 S s 54 -2.053815 1 Zn dxx
162 1.938697 3 S s 53 -1.454664 1 Zn dzz
142 1.459112 2 S px 7 -1.258215 1 Zn s
59 1.241396 1 Zn dzz 132 1.136996 2 S s
4 1.129213 1 Zn s 51 1.094323 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.251064D-01
MO Center= 4.5D-01, -1.4D-01, -1.2D-06, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.180478 3 S s 24 -4.528201 1 Zn px
125 -3.853576 2 S s 179 -3.313333 3 S px
169 3.181879 3 S s 55 -2.859179 1 Zn dxy
132 -2.399336 2 S s 142 -2.209865 2 S px
15 -2.064430 1 Zn px 161 -1.787780 3 S s
Vector 79 Occ=0.000000D+00 E= 5.869060D-01
MO Center= 6.3D-02, -9.0D-02, 4.1D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.769930 1 Zn dxz 56 -1.438818 1 Zn dxz
32 -1.309283 1 Zn dxz 190 0.634830 3 S dxz
38 0.624986 1 Zn dxz 153 0.528887 2 S dxz
112 0.261649 1 Zn gxyyz 114 0.262097 1 Zn gxzzz
107 0.254204 1 Zn gxxxz 172 0.218386 3 S pz
Vector 80 Occ=0.000000D+00 E= 6.126605D-01
MO Center= -4.3D-02, -1.1D-01, 5.9D-08, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.757471 1 Zn s 54 -9.506091 1 Zn dxx
5 -9.294831 1 Zn s 4 -8.057824 1 Zn s
57 -7.908531 1 Zn dyy 59 -7.878950 1 Zn dzz
162 4.240819 3 S s 125 3.910229 2 S s
3 -3.252573 1 Zn s 6 -2.003141 1 Zn s
Vector 81 Occ=0.000000D+00 E= 6.457406D-01
MO Center= 8.2D-02, 3.3D-01, -2.2D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.673041 1 Zn dxy 162 -2.443127 3 S s
169 2.161121 3 S s 7 -2.108087 1 Zn s
24 -1.914791 1 Zn px 132 -1.667048 2 S s
125 1.499533 2 S s 5 1.389564 1 Zn s
55 -1.310424 1 Zn dxy 54 1.284319 1 Zn dxx
Vector 82 Occ=0.000000D+00 E= 7.565941D-01
MO Center= 2.0D-02, -1.4D-01, -4.0D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.551121 1 Zn fxxz 17 1.535589 1 Zn pz
87 -1.389266 1 Zn fyyz 89 -1.378121 1 Zn fzzz
26 -1.337495 1 Zn pz 20 0.958361 1 Zn pz
14 0.869883 1 Zn pz 23 -0.351369 1 Zn pz
172 0.320158 3 S pz 135 0.299339 2 S pz
Vector 83 Occ=0.000000D+00 E= 7.604748D-01
MO Center= 1.8D-02, -1.6D-01, -9.2D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.761109 1 Zn s 54 -1.851025 1 Zn dxx
16 -1.607345 1 Zn py 81 1.573641 1 Zn fxxy
25 1.491617 1 Zn py 86 1.420203 1 Zn fyyy
162 1.421057 3 S s 88 1.411752 1 Zn fyzz
59 -1.306320 1 Zn dzz 125 1.289367 2 S s
Vector 84 Occ=0.000000D+00 E= 7.900247D-01
MO Center= 7.5D-02, -1.6D-01, -2.0D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.652748 1 Zn px 169 -4.668016 3 S s
132 3.651993 2 S s 15 -2.497302 1 Zn px
80 1.886891 1 Zn fxxx 170 1.864194 3 S px
18 -1.833932 1 Zn px 83 1.747110 1 Zn fxyy
85 1.703121 1 Zn fxzz 133 1.464874 2 S px
Vector 85 Occ=0.000000D+00 E= 8.824798D-01
MO Center= 3.2D-02, -2.8D-01, -1.8D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.290748 1 Zn s 5 4.124810 1 Zn s
54 3.816979 1 Zn dxx 132 -2.553567 2 S s
48 -2.243691 1 Zn dxx 7 1.952287 1 Zn s
57 1.893666 1 Zn dyy 169 -1.863245 3 S s
59 1.810642 1 Zn dzz 162 1.376310 3 S s
Vector 86 Occ=0.000000D+00 E= 1.265614D+00
MO Center= -5.9D-01, 2.2D-01, -3.2D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.086187 2 S s 162 -6.143783 3 S s
154 -2.971462 2 S dyy 156 -2.965027 2 S dzz
151 -2.906514 2 S dxx 191 2.131160 3 S dyy
193 2.116939 3 S dzz 188 2.041517 3 S dxx
24 1.375753 1 Zn px 123 -1.208124 2 S s
Vector 87 Occ=0.000000D+00 E= 1.311107D+00
MO Center= 5.9D-01, 3.9D-01, 5.2D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.304817 3 S s 125 6.215353 2 S s
7 3.227266 1 Zn s 4 2.932904 1 Zn s
188 -2.810327 3 S dxx 191 -2.688268 3 S dyy
193 -2.652082 3 S dzz 54 -2.159592 1 Zn dxx
151 -1.811749 2 S dxx 169 -1.745561 3 S s
Vector 88 Occ=0.000000D+00 E= 1.350170D+00
MO Center= -3.0D-01, 6.4D-02, -7.3D-06, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.593526 1 Zn fxxz 141 1.023386 2 S pz
144 -1.020986 2 S pz 138 -0.934398 2 S pz
181 -0.753187 3 S pz 84 -0.739060 1 Zn fxyz
178 0.716204 3 S pz 135 0.682577 2 S pz
175 -0.666276 3 S pz 89 -0.544313 1 Zn fzzz
Vector 89 Occ=0.000000D+00 E= 1.368047D+00
MO Center= 1.8D-01, -2.6D-03, 1.4D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.891480 1 Zn fxyy 125 1.660073 2 S s
85 -1.399515 1 Zn fxzz 180 -0.832975 3 S py
177 0.776100 3 S py 174 -0.712103 3 S py
7 0.608050 1 Zn s 169 -0.600171 3 S s
162 0.579613 3 S s 140 -0.558669 2 S py
Vector 90 Occ=0.000000D+00 E= 1.374058D+00
MO Center= 2.8D-01, -5.2D-02, -2.3D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.544360 1 Zn fxyz 181 -0.712493 3 S pz
178 0.688112 3 S pz 175 -0.640239 3 S pz
172 0.399553 3 S pz 82 0.348273 1 Zn fxxz
56 0.337593 1 Zn dxz 144 0.323570 2 S pz
141 -0.315618 2 S pz 138 0.291582 2 S pz
Vector 91 Occ=0.000000D+00 E= 1.382517D+00
MO Center= 2.3D-02, -1.4D-01, 1.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.462062 1 Zn fyyz 89 -0.814787 1 Zn fzzz
77 -0.169320 1 Zn fyyz 20 0.077304 1 Zn pz
82 -0.070096 1 Zn fxxz 67 0.067937 1 Zn fyyz
17 -0.061080 1 Zn pz 79 0.052761 1 Zn fzzz
186 -0.051561 3 S dyz 149 -0.044587 2 S dyz
Vector 92 Occ=0.000000D+00 E= 1.382518D+00
MO Center= 2.1D-02, -1.4D-01, -1.4D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.422896 1 Zn fyzz 86 -0.849492 1 Zn fyyy
125 0.234564 2 S s 162 0.206369 3 S s
7 0.194460 1 Zn s 78 -0.164519 1 Zn fyzz
4 -0.156331 1 Zn s 5 -0.120771 1 Zn s
54 -0.109942 1 Zn dxx 81 0.107813 1 Zn fxxy
Vector 93 Occ=0.000000D+00 E= 1.385986D+00
MO Center= -1.5D-01, -1.6D-02, 2.9D-06, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.625387 3 S s 125 6.028062 2 S s
7 3.939407 1 Zn s 54 -2.922236 1 Zn dxx
188 -1.958077 3 S dxx 132 -1.910720 2 S s
151 -1.852909 2 S dxx 191 -1.837502 3 S dyy
193 -1.828775 3 S dzz 154 -1.707036 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.449002D+00
MO Center= -3.0D-01, 2.1D-01, 9.0D-07, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.609958 1 Zn fxzz 140 -1.220269 2 S py
137 1.109001 2 S py 169 1.033102 3 S s
143 1.022040 2 S py 4 0.988287 1 Zn s
162 -0.963077 3 S s 7 -0.934249 1 Zn s
177 0.806714 3 S py 5 0.798506 1 Zn s
Vector 95 Occ=0.000000D+00 E= 1.479028D+00
MO Center= -3.5D-01, 2.5D-01, -8.1D-07, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.552426 1 Zn fxyz 141 1.426106 2 S pz
138 -1.262870 2 S pz 178 -1.185674 3 S pz
144 -1.101760 2 S pz 175 1.060636 3 S pz
181 0.916518 3 S pz 135 0.612345 2 S pz
172 -0.490308 3 S pz 131 0.287392 2 S pz
Vector 96 Occ=0.000000D+00 E= 1.516872D+00
MO Center= 3.7D-01, 2.1D-01, -3.1D-07, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -1.219136 3 S py 139 1.154864 2 S px
83 1.133023 1 Zn fxyy 136 -1.013187 2 S px
174 1.008111 3 S py 142 -0.954250 2 S px
180 0.940204 3 S py 125 0.790105 2 S s
179 -0.738915 3 S px 132 -0.734029 2 S s
Vector 97 Occ=0.000000D+00 E= 1.536235D+00
MO Center= -2.2D-01, 2.4D-01, 6.8D-07, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.441452 1 Zn s 5 3.043931 1 Zn s
7 -2.243401 1 Zn s 54 2.081148 1 Zn dxx
48 2.049641 1 Zn dxx 3 2.005834 1 Zn s
59 1.939133 1 Zn dzz 57 1.928973 1 Zn dyy
162 -1.513283 3 S s 51 1.372870 1 Zn dyy
Vector 98 Occ=0.000000D+00 E= 1.582742D+00
MO Center= 4.2D-01, 1.7D-01, 1.9D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.562084 1 Zn fxxz 178 -1.332551 3 S pz
175 1.123672 3 S pz 181 1.063240 3 S pz
141 -0.982500 2 S pz 138 0.824558 2 S pz
144 0.815040 2 S pz 172 -0.687256 3 S pz
135 -0.544961 2 S pz 89 -0.467333 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.596855D+00
MO Center= 1.5D-01, -1.1D-01, -3.2D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.385200 1 Zn s 5 11.180942 1 Zn s
7 -8.765795 1 Zn s 54 8.035337 1 Zn dxx
57 7.264921 1 Zn dyy 59 7.251893 1 Zn dzz
3 6.711606 1 Zn s 48 5.185135 1 Zn dxx
51 5.029123 1 Zn dyy 53 5.018173 1 Zn dzz
Vector 100 Occ=0.000000D+00 E= 1.814540D+00
MO Center= -6.8D-01, 2.3D-01, -2.9D-08, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.178060 1 Zn s 48 1.774481 1 Zn dxx
139 -1.686429 2 S px 7 1.628391 1 Zn s
81 1.261822 1 Zn fxxy 169 -1.232519 3 S s
176 1.174739 3 S px 54 1.065926 1 Zn dxx
3 1.046038 1 Zn s 125 1.024229 2 S s
Vector 101 Occ=0.000000D+00 E= 1.872937D+00
MO Center= 8.3D-01, 8.8D-02, -9.2D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.979129 1 Zn px 85 1.697975 1 Zn fxzz
132 1.450124 2 S s 176 -1.381536 3 S px
169 -1.306646 3 S s 83 1.236458 1 Zn fxyy
125 1.194906 2 S s 15 -0.844078 1 Zn px
191 0.773293 3 S dyy 173 0.748378 3 S px
Vector 102 Occ=0.000000D+00 E= 1.878498D+00
MO Center= -1.7D+00, 3.1D-01, 8.4D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.751733 2 S dyz 155 -1.105316 2 S dyz
186 -0.622367 3 S dyz 84 -0.545928 1 Zn fxyz
192 0.386989 3 S dyz 147 0.384572 2 S dxz
153 -0.238701 2 S dxz 184 0.142563 3 S dxz
181 -0.095592 3 S pz 190 -0.088467 3 S dxz
Vector 103 Occ=0.000000D+00 E= 1.879637D+00
MO Center= -1.9D+00, 3.2D-01, 2.3D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 -0.921374 2 S dzz 148 0.871497 2 S dyy
156 0.611836 2 S dzz 154 -0.522044 2 S dyy
83 -0.430056 1 Zn fxyy 146 0.369050 2 S dxy
162 -0.320506 3 S s 187 0.255713 3 S dzz
152 -0.231537 2 S dxy 185 -0.219246 3 S dyy
Vector 104 Occ=0.000000D+00 E= 1.891460D+00
MO Center= 1.7D+00, 2.9D-01, -3.4D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.756672 3 S dyz 192 -1.123070 3 S dyz
149 0.641764 2 S dyz 155 -0.415763 2 S dyz
184 -0.381326 3 S dxz 84 0.294783 1 Zn fxyz
190 0.241749 3 S dxz 58 0.186037 1 Zn dyz
147 0.134854 2 S dxz 87 0.119482 1 Zn fyyz
Vector 105 Occ=0.000000D+00 E= 1.897625D+00
MO Center= 1.7D+00, 2.6D-01, 8.7D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.955019 3 S dzz 185 0.826796 3 S dyy
187 -0.821226 3 S dzz 162 -0.771900 3 S s
176 -0.769909 3 S px 83 0.664791 1 Zn fxyy
7 -0.639768 1 Zn s 132 0.589016 2 S s
24 0.580307 1 Zn px 85 0.490436 1 Zn fxzz
Vector 106 Occ=0.000000D+00 E= 2.012808D+00
MO Center= -2.0D+00, 2.6D-01, 1.9D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.792423 2 S dxz 153 -1.428904 2 S dxz
82 0.770538 1 Zn fxxz 56 -0.468127 1 Zn dxz
149 -0.387297 2 S dyz 84 -0.344820 1 Zn fxyz
89 -0.336836 1 Zn fzzz 155 0.308269 2 S dyz
40 -0.306423 1 Zn dyz 87 -0.289822 1 Zn fyyz
Vector 107 Occ=0.000000D+00 E= 2.028891D+00
MO Center= -1.5D+00, 2.6D-01, 1.9D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.353652 3 S s 146 1.598666 2 S dxy
54 -1.432691 1 Zn dxx 125 1.435361 2 S s
152 -1.356475 2 S dxy 7 1.097251 1 Zn s
24 -0.793485 1 Zn px 132 -0.741289 2 S s
81 0.660155 1 Zn fxxy 183 -0.602466 3 S dxy
Vector 108 Occ=0.000000D+00 E= 2.047298D+00
MO Center= 1.5D+00, 2.4D-01, -5.0D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.770460 2 S s 183 -1.598703 3 S dxy
189 1.424713 3 S dxy 24 1.333114 1 Zn px
169 -1.038736 3 S s 55 0.799424 1 Zn dxy
132 0.752262 2 S s 37 0.711328 1 Zn dxy
54 -0.666105 1 Zn dxx 31 -0.656597 1 Zn dxy
Vector 109 Occ=0.000000D+00 E= 2.055180D+00
MO Center= 2.0D+00, 2.7D-01, 2.0D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.819991 3 S dxz 190 -1.509384 3 S dxz
56 -0.562440 1 Zn dxz 82 -0.557838 1 Zn fxxz
84 -0.502438 1 Zn fxyz 186 0.405955 3 S dyz
50 -0.362524 1 Zn dxz 181 0.349864 3 S pz
147 0.341057 2 S dxz 192 -0.335714 3 S dyz
Vector 110 Occ=0.000000D+00 E= 2.090134D+00
MO Center= 2.2D-02, -1.2D-01, -1.3D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.672816 1 Zn dyz 34 -3.923089 1 Zn dyz
52 2.381126 1 Zn dyz 109 1.505297 1 Zn gxxyz
116 1.506920 1 Zn gyyyz 118 1.508226 1 Zn gyzzz
46 -1.368717 1 Zn dyz 58 -0.801976 1 Zn dyz
94 0.213217 1 Zn gxxyz 101 0.213126 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.090627D+00
MO Center= 1.7D-02, -1.2D-01, 7.4D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.422137 1 Zn dyy 41 -2.249938 1 Zn dzz
33 -2.033672 1 Zn dyy 35 1.888795 1 Zn dzz
51 1.217229 1 Zn dyy 53 -1.163990 1 Zn dzz
110 -0.778686 1 Zn gxxzz 115 0.779934 1 Zn gyyyy
108 0.727072 1 Zn gxxyy 119 -0.727092 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.156143D+00
MO Center= 1.6D-02, -1.5D-01, 9.4D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.852829 1 Zn dxz 32 -4.120243 1 Zn dxz
50 2.756093 1 Zn dxz 112 1.557757 1 Zn gxyyz
114 1.561734 1 Zn gxzzz 107 1.545553 1 Zn gxxxz
44 -1.424502 1 Zn dxz 56 -1.133066 1 Zn dxz
153 0.272274 2 S dxz 92 0.223499 1 Zn gxxxz
Vector 113 Occ=0.000000D+00 E= 2.198964D+00
MO Center= -5.7D-03, -1.8D-02, -7.9D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.782606 1 Zn dxy 31 -4.105136 1 Zn dxy
49 3.115727 1 Zn dxy 24 -3.042666 1 Zn px
169 2.552794 3 S s 132 -2.152363 2 S s
55 -1.607851 1 Zn dxy 111 1.532474 1 Zn gxyyy
113 1.536476 1 Zn gxyzz 106 1.506715 1 Zn gxxxy
Vector 114 Occ=0.000000D+00 E= 2.245453D+00
MO Center= -4.8D-03, 5.7D-02, -6.6D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.668944 1 Zn dxx 5 -2.647968 1 Zn s
4 -2.491376 1 Zn s 139 -1.750246 2 S px
176 1.719345 3 S px 36 1.497261 1 Zn dxx
162 -1.482327 3 S s 35 1.463510 1 Zn dzz
41 -1.415220 1 Zn dzz 33 1.346599 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.341966D+00
MO Center= -3.8D-01, 1.6D-01, -3.4D-08, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.342574 2 S s 15 1.966893 1 Zn px
85 -1.806606 1 Zn fxzz 83 -1.530961 1 Zn fxyy
18 1.458071 1 Zn px 162 -1.448743 3 S s
176 1.284161 3 S px 139 1.068200 2 S px
188 -1.065183 3 S dxx 142 1.021127 2 S px
Vector 116 Occ=0.000000D+00 E= 2.427987D+00
MO Center= 4.6D-01, -7.1D-02, 3.8D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.831915 3 S s 54 -2.699137 1 Zn dxx
36 2.586070 1 Zn dxx 30 -2.177564 1 Zn dxx
7 -2.060191 1 Zn s 125 1.986432 2 S s
169 1.538393 3 S s 48 1.437058 1 Zn dxx
41 -1.289169 1 Zn dzz 132 1.206317 2 S s
Vector 117 Occ=0.000000D+00 E= 3.587997D+00
MO Center= -1.8D-01, 2.9D-01, 2.8D-09, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.690163 2 S s 125 5.325741 2 S s
161 -5.252944 3 S s 162 -4.969042 3 S s
151 -2.579327 2 S dxx 154 -2.529269 2 S dyy
156 -2.517999 2 S dzz 188 2.407687 3 S dxx
191 2.350929 3 S dyy 193 2.331522 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.649925D+00
MO Center= 1.2D-01, 2.9D-01, 1.5D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.711507 3 S s 125 6.213161 2 S s
161 5.411550 3 S s 124 5.098120 2 S s
7 3.871529 1 Zn s 188 -2.806922 3 S dxx
191 -2.749437 3 S dyy 193 -2.758399 3 S dzz
151 -2.605531 2 S dxx 156 -2.586999 2 S dzz
Vector 119 Occ=0.000000D+00 E= 3.740509D+00
MO Center= 2.2D-02, -1.4D-01, -1.8D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.463471 1 Zn fxxz 77 1.418532 1 Zn fyyz
79 1.412146 1 Zn fzzz 14 -1.222495 1 Zn pz
87 -0.935056 1 Zn fyyz 89 -0.933823 1 Zn fzzz
82 -0.918372 1 Zn fxxz 17 0.538271 1 Zn pz
26 -0.492614 1 Zn pz 23 -0.399403 1 Zn pz
Vector 120 Occ=0.000000D+00 E= 3.758055D+00
MO Center= 1.5D-02, -1.5D-01, 1.3D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.077092 2 S s 162 2.060920 3 S s
7 2.040095 1 Zn s 71 -1.405622 1 Zn fxxy
76 -1.390507 1 Zn fyyy 78 -1.385010 1 Zn fyzz
13 1.169710 1 Zn py 124 1.068752 2 S s
54 -1.029251 1 Zn dxx 81 1.018810 1 Zn fxxy
Vector 121 Occ=0.000000D+00 E= 3.897264D+00
MO Center= 7.1D-02, -1.3D-01, -9.8D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.506374 1 Zn fxzz 73 1.480975 1 Zn fxyy
24 -1.340452 1 Zn px 70 1.323609 1 Zn fxxx
12 -1.171848 1 Zn px 80 -1.097139 1 Zn fxxx
132 -1.030685 2 S s 83 -0.950719 1 Zn fxyy
161 0.940872 3 S s 85 -0.926210 1 Zn fxzz
Vector 122 Occ=0.000000D+00 E= 4.203148D+00
MO Center= 1.1D-02, -1.5D-01, 2.7D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.332794 1 Zn s 3 14.569194 1 Zn s
48 11.125905 1 Zn dxx 51 10.979873 1 Zn dyy
53 10.970818 1 Zn dzz 6 -10.480356 1 Zn s
5 9.332349 1 Zn s 7 -6.621549 1 Zn s
54 6.384717 1 Zn dxx 57 6.187588 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.666652D+00
MO Center= 2.2D-02, -1.4D-01, -7.1D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.859638 1 Zn fyyz 87 -1.577463 1 Zn fyyz
79 -0.918240 1 Zn fzzz 89 0.511390 1 Zn fzzz
67 0.159659 1 Zn fyyz 72 -0.110674 1 Zn fxxz
82 0.065085 1 Zn fxxz 69 -0.051427 1 Zn fzzz
20 -0.038040 1 Zn pz 74 -0.033049 1 Zn fxyz
Vector 124 Occ=0.000000D+00 E= 4.666716D+00
MO Center= 2.2D-02, -1.4D-01, -6.5D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.821034 1 Zn fyzz 88 -1.556360 1 Zn fyzz
76 -0.958566 1 Zn fyyy 86 0.533573 1 Zn fyyy
68 0.157633 1 Zn fyzz 71 0.066670 1 Zn fxxy
66 -0.053553 1 Zn fyyy 19 -0.039924 1 Zn py
16 0.035112 1 Zn py 81 -0.034770 1 Zn fxxy
Vector 125 Occ=0.000000D+00 E= 4.687097D+00
MO Center= 2.1D-02, -1.3D-01, -1.6D-08, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.638302 1 Zn fxyz 84 -2.613693 1 Zn fxyz
64 0.260060 1 Zn fxyz 153 -0.109691 2 S dxz
56 -0.104808 1 Zn dxz 72 -0.104881 1 Zn fxxz
190 -0.103337 3 S dxz 82 0.056904 1 Zn fxxz
147 0.049906 2 S dxz 77 0.043942 1 Zn fyyz
Vector 126 Occ=0.000000D+00 E= 4.689873D+00
MO Center= 2.2D-02, -1.3D-01, -7.9D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.430158 1 Zn fxyy 75 -2.204356 1 Zn fxzz
83 -1.345862 1 Zn fxyy 85 1.274787 1 Zn fxzz
24 -0.284118 1 Zn px 169 0.213972 3 S s
125 -0.196838 2 S s 132 -0.196133 2 S s
55 -0.186607 1 Zn dxy 162 0.174000 3 S s
Vector 127 Occ=0.000000D+00 E= 4.766666D+00
MO Center= 2.5D-02, -1.4D-01, 9.9D-08, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.947941 1 Zn fxxz 82 -1.737989 1 Zn fxxz
79 -0.792557 1 Zn fzzz 77 -0.648646 1 Zn fyyz
89 0.548822 1 Zn fzzz 87 0.461114 1 Zn fyyz
190 -0.242397 3 S dxz 153 0.205603 2 S dxz
74 0.169553 1 Zn fxyz 62 0.167474 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 4.859175D+00
MO Center= 1.8D-02, -7.9D-02, -9.7D-08, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.015859 1 Zn fxxy 81 -1.963949 1 Zn fxxy
48 -1.227109 1 Zn dxx 78 -0.799897 1 Zn fyzz
76 -0.714488 1 Zn fyyy 88 0.647468 1 Zn fyzz
86 0.590151 1 Zn fyyy 3 -0.573970 1 Zn s
6 0.567574 1 Zn s 4 -0.521916 1 Zn s
Vector 129 Occ=0.000000D+00 E= 5.013202D+00
MO Center= 2.9D-02, -1.5D-01, 5.8D-09, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.937374 1 Zn fxzz 75 1.881376 1 Zn fxzz
83 -1.707198 1 Zn fxyy 73 1.593328 1 Zn fxyy
70 -1.395577 1 Zn fxxx 15 1.000173 1 Zn px
162 -0.843339 3 S s 24 -0.706277 1 Zn px
18 0.662026 1 Zn px 80 0.660645 1 Zn fxxx
Vector 130 Occ=0.000000D+00 E= 5.997509D+00
MO Center= 2.3D-02, -1.3D-01, 4.0D-09, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.300229 1 Zn dyz 40 -3.942823 1 Zn dyz
116 -3.396836 1 Zn gyyyz 118 -3.393738 1 Zn gyzzz
109 -3.375333 1 Zn gxxyz 46 1.675503 1 Zn dyz
52 -1.360627 1 Zn dyz 58 0.411564 1 Zn dyz
94 -0.066103 1 Zn gxxyz 103 -0.062642 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.997981D+00
MO Center= 2.3D-02, -1.3D-01, 5.4D-09, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.704053 1 Zn dyy 35 -2.595310 1 Zn dzz
39 -2.018467 1 Zn dyy 41 1.924190 1 Zn dzz
115 -1.738324 1 Zn gyyyy 110 1.709123 1 Zn gxxzz
108 -1.665439 1 Zn gxxyy 119 1.655811 1 Zn gzzzz
45 0.859884 1 Zn dyy 47 -0.815425 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.049765D+00
MO Center= 2.2D-02, -1.4D-01, 2.0D-07, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.484780 1 Zn dxz 38 -4.127040 1 Zn dxz
112 -3.483781 1 Zn gxyyz 114 -3.487259 1 Zn gxzzz
107 -3.415409 1 Zn gxxxz 44 1.741104 1 Zn dxz
50 -1.571781 1 Zn dxz 56 0.607170 1 Zn dxz
181 -0.085791 3 S pz 144 0.083434 2 S pz
Vector 133 Occ=0.000000D+00 E= 6.075682D+00
MO Center= 2.2D-02, -1.2D-01, -1.7D-07, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.597689 1 Zn dxy 37 -4.240347 1 Zn dxy
111 -3.538363 1 Zn gxyyy 113 -3.542867 1 Zn gxyzz
106 -3.430582 1 Zn gxxxy 43 1.780695 1 Zn dxy
49 -1.730345 1 Zn dxy 24 1.316247 1 Zn px
169 -1.087906 3 S s 132 0.981754 2 S s
Vector 134 Occ=0.000000D+00 E= 6.196506D+00
MO Center= 2.2D-02, -1.8D-01, 6.4D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.533190 1 Zn dxx 36 -2.811063 1 Zn dxx
105 -2.140124 1 Zn gxxxx 117 2.001836 1 Zn gyyzz
35 -1.882745 1 Zn dzz 33 -1.685181 1 Zn dyy
54 1.518840 1 Zn dxx 48 -1.428033 1 Zn dxx
108 -1.415866 1 Zn gxxyy 41 1.404324 1 Zn dzz
Vector 135 Occ=0.000000D+00 E= 7.082615D+00
MO Center= 2.2D-02, -1.4D-01, 6.0D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.937767 1 Zn gyyzz 115 -0.814960 1 Zn gyyyy
119 -0.747149 1 Zn gzzzz 102 -0.718873 1 Zn gyyzz
4 -0.461771 1 Zn s 108 0.291440 1 Zn gxxyy
48 -0.168081 1 Zn dxx 51 -0.166662 1 Zn dyy
53 -0.167233 1 Zn dzz 100 0.146206 1 Zn gyyyy
Vector 136 Occ=0.000000D+00 E= 7.082640D+00
MO Center= 2.2D-02, -1.4D-01, 6.2D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.318376 1 Zn gyyyz 118 -3.181453 1 Zn gyzzz
101 -0.511148 1 Zn gyyyz 103 0.489326 1 Zn gyzzz
109 -0.423006 1 Zn gxxyz 112 0.148110 1 Zn gxyyz
94 0.064763 1 Zn gxxyz 114 -0.040536 1 Zn gxzzz
Vector 137 Occ=0.000000D+00 E= 7.085329D+00
MO Center= 2.3D-02, -1.4D-01, 1.1D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.151415 1 Zn gxyyz 114 -1.992377 1 Zn gxzzz
97 -1.101386 1 Zn gxyyz 107 -0.399038 1 Zn gxxxz
99 0.305978 1 Zn gxzzz 109 0.214182 1 Zn gxxyz
116 -0.097380 1 Zn gyyyz 92 0.060731 1 Zn gxxxz
94 -0.032937 1 Zn gxxyz 118 0.026483 1 Zn gyzzz
Vector 138 Occ=0.000000D+00 E= 7.085363D+00
MO Center= 2.3D-02, -1.4D-01, 7.9D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.700637 1 Zn gxyzz 111 -2.480426 1 Zn gxyyy
98 -1.030720 1 Zn gxyzz 96 0.382373 1 Zn gxyyy
106 0.253548 1 Zn gxxxy 117 -0.091776 1 Zn gyyzz
108 -0.089124 1 Zn gxxyy 110 0.080329 1 Zn gxxzz
91 -0.038366 1 Zn gxxxy 115 0.030070 1 Zn gyyyy
Vector 139 Occ=0.000000D+00 E= 7.087904D+00
MO Center= 2.3D-02, -1.4D-01, 2.9D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.368346 1 Zn gxxyz 118 -1.405687 1 Zn gyzzz
94 -1.132077 1 Zn gxxyz 116 -1.031055 1 Zn gyyyz
103 0.218025 1 Zn gyzzz 114 0.194477 1 Zn gxzzz
101 0.160399 1 Zn gyyyz 107 -0.157793 1 Zn gxxxz
112 -0.110992 1 Zn gxyyz 99 -0.029956 1 Zn gxzzz
Vector 140 Occ=0.000000D+00 E= 7.087952D+00
MO Center= 2.3D-02, -1.4D-01, -2.1D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 4.046531 1 Zn gxxyy 110 -3.279376 1 Zn gxxzz
93 -0.625436 1 Zn gxxyy 115 -0.610809 1 Zn gyyyy
119 0.599783 1 Zn gzzzz 95 0.499937 1 Zn gxxzz
117 -0.382632 1 Zn gyyzz 113 0.209668 1 Zn gxyzz
105 -0.132856 1 Zn gxxxx 104 -0.095200 1 Zn gzzzz
Vector 141 Occ=0.000000D+00 E= 7.095430D+00
MO Center= 2.3D-02, -1.4D-01, -1.0D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.508360 1 Zn gxxxz 114 -2.796273 1 Zn gxzzz
112 -1.762135 1 Zn gxyyz 92 -0.527730 1 Zn gxxxz
99 0.440879 1 Zn gxzzz 109 0.360836 1 Zn gxxyz
97 0.281999 1 Zn gxyyz 32 -0.102988 1 Zn dxz
38 0.086536 1 Zn dxz 118 -0.068622 1 Zn gyzzz
Vector 142 Occ=0.000000D+00 E= 7.105746D+00
MO Center= 2.3D-02, -1.4D-01, 5.2D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.557196 1 Zn gxxxy 113 -3.006189 1 Zn gxyzz
111 -2.346729 1 Zn gxyyy 91 -0.525446 1 Zn gxxxy
98 0.480100 1 Zn gxyzz 96 0.379007 1 Zn gxyyy
108 0.233210 1 Zn gxxyy 31 -0.184063 1 Zn dxy
85 -0.173774 1 Zn fxzz 49 0.161091 1 Zn dxy
Vector 143 Occ=0.000000D+00 E= 7.137592D+00
MO Center= 2.3D-02, -1.4D-01, -4.1D-09, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.552966 1 Zn gxxzz 108 2.673542 1 Zn gxxyy
105 -1.294864 1 Zn gxxxx 117 -0.726957 1 Zn gyyzz
48 -0.568431 1 Zn dxx 95 -0.563419 1 Zn gxxzz
119 -0.441848 1 Zn gzzzz 5 0.432387 1 Zn s
93 -0.430128 1 Zn gxxyy 3 0.359722 1 Zn s
Vector 144 Occ=0.000000D+00 E= 8.067578D+00
MO Center= 2.2D-02, -1.6D-01, 2.1D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.506884 1 Zn s 3 27.421444 1 Zn s
6 -24.417390 1 Zn s 48 20.116635 1 Zn dxx
51 19.855425 1 Zn dyy 53 19.839941 1 Zn dzz
108 -17.422172 1 Zn gxxyy 110 -17.434714 1 Zn gxxzz
117 -17.496903 1 Zn gyyzz 39 -11.910707 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200557D+01
MO Center= -1.3D+00, 3.1D-01, 4.9D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.545744 2 S s 125 3.131787 2 S s
122 -2.809655 2 S s 161 -2.427933 3 S s
145 -2.121847 2 S dxx 148 -2.119080 2 S dyy
150 -2.119272 2 S dzz 123 1.577463 2 S s
154 -1.534524 2 S dyy 156 -1.533301 2 S dzz
Vector 146 Occ=0.000000D+00 E= 1.205052D+01
MO Center= 1.2D+00, 3.0D-01, -1.2D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.515241 3 S s 162 3.681744 3 S s
159 -2.810489 3 S s 124 2.408719 2 S s
125 2.242068 2 S s 182 -2.149885 3 S dxx
185 -2.146572 3 S dyy 187 -2.146269 3 S dzz
7 1.658122 1 Zn s 188 -1.634555 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542602D+01
MO Center= 2.2D-02, -1.9D-01, -2.5D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.945235 1 Zn gxxyz 116 2.946396 1 Zn gyyyz
118 2.946043 1 Zn gyzzz 40 2.650801 1 Zn dyz
14 2.092019 1 Zn pz 94 -1.827722 1 Zn gxxyz
101 -1.832414 1 Zn gyyyz 103 -1.831401 1 Zn gyzzz
23 1.780142 1 Zn pz 34 -1.469915 1 Zn dyz
Vector 148 Occ=0.000000D+00 E= 1.542630D+01
MO Center= 2.2D-02, -1.9D-01, -5.0D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.986739 1 Zn py 22 1.691221 1 Zn py
115 1.533236 1 Zn gyyyy 108 1.494995 1 Zn gxxyy
110 -1.451623 1 Zn gxxzz 119 -1.414318 1 Zn gzzzz
76 -1.381044 1 Zn fyyy 39 1.372938 1 Zn dyy
78 -1.369375 1 Zn fyzz 71 -1.350358 1 Zn fxxy
Vector 149 Occ=0.000000D+00 E= 1.546396D+01
MO Center= -9.5D-02, -1.3D-01, -2.8D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.164654 1 Zn pz 23 4.403208 1 Zn pz
72 -3.585181 1 Zn fxxz 77 -3.569590 1 Zn fyyz
79 -3.569591 1 Zn fzzz 107 2.820898 1 Zn gxxxz
112 2.819917 1 Zn gxyyz 114 2.819301 1 Zn gxzzz
17 2.668065 1 Zn pz 38 2.600328 1 Zn dxz
Vector 150 Occ=0.000000D+00 E= 1.547106D+01
MO Center= 1.4D-01, -9.6D-02, -4.4D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.318348 1 Zn pz 23 11.355638 1 Zn pz
72 -9.263935 1 Zn fxxz 77 -9.203490 1 Zn fyyz
79 -9.200360 1 Zn fzzz 17 6.877327 1 Zn pz
82 -6.017702 1 Zn fxxz 87 -6.034659 1 Zn fyyz
89 -6.035603 1 Zn fzzz 20 4.771897 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.547685D+01
MO Center= -1.3D-01, -1.4D-01, 5.7D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.147817 1 Zn py 22 10.367366 1 Zn py
71 -8.435048 1 Zn fxxy 76 -8.404061 1 Zn fyyy
78 -8.403438 1 Zn fyzz 16 6.270082 1 Zn py
81 -5.483388 1 Zn fxxy 86 -5.497110 1 Zn fyyy
88 -5.497371 1 Zn fyzz 19 4.333858 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.548127D+01
MO Center= 1.7D-01, -1.6D-01, 4.0D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.115834 1 Zn py 22 6.072313 1 Zn py
71 -4.942753 1 Zn fxxy 76 -4.922415 1 Zn fyyy
78 -4.920650 1 Zn fyzz 16 3.672567 1 Zn py
81 -3.213301 1 Zn fxxy 86 -3.219665 1 Zn fyyy
88 -3.220241 1 Zn fyzz 106 -2.611597 1 Zn gxxxy
Vector 153 Occ=0.000000D+00 E= 1.555516D+01
MO Center= -3.4D-02, -6.6D-02, -5.5D-08, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.475834 1 Zn py 12 2.262413 1 Zn px
22 2.110786 1 Zn py 117 -2.023728 1 Zn gyyzz
21 1.946219 1 Zn px 76 -1.822178 1 Zn fyyy
78 -1.816662 1 Zn fyzz 73 -1.599784 1 Zn fxyy
70 -1.570205 1 Zn fxxx 75 -1.572103 1 Zn fxzz
Vector 154 Occ=0.000000D+00 E= 1.556406D+01
MO Center= 6.0D-02, -1.1D-01, 5.4D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.025209 1 Zn px 21 12.037144 1 Zn px
73 -9.874656 1 Zn fxyy 75 -9.881122 1 Zn fxzz
70 -9.677969 1 Zn fxxx 15 7.182034 1 Zn px
80 -6.308966 1 Zn fxxx 83 -6.244916 1 Zn fxyy
85 -6.244022 1 Zn fxzz 18 4.906295 1 Zn px
Vector 155 Occ=0.000000D+00 E= 1.560862D+01
MO Center= 2.2D-02, -1.4D-01, 4.7D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.628751 1 Zn fyyz 77 -1.500483 1 Zn fyyz
69 -0.846161 1 Zn fzzz 87 0.628384 1 Zn fyyz
79 0.501583 1 Zn fzzz 89 -0.192341 1 Zn fzzz
62 -0.086417 1 Zn fxxz 72 0.063728 1 Zn fxxz
64 -0.026215 1 Zn fxyz
Vector 156 Occ=0.000000D+00 E= 1.560865D+01
MO Center= 2.2D-02, -1.4D-01, 4.4D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.594634 1 Zn fyzz 78 -1.522154 1 Zn fyzz
66 -0.881489 1 Zn fyyy 88 0.594985 1 Zn fyzz
76 0.480635 1 Zn fyyy 86 -0.226069 1 Zn fyyy
71 -0.051988 1 Zn fxxy 61 0.042892 1 Zn fxxy
13 0.038348 1 Zn py 22 0.031380 1 Zn py
Vector 157 Occ=0.000000D+00 E= 1.562059D+01
MO Center= 2.3D-02, -1.4D-01, 2.0D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.252246 1 Zn fxyz 74 -2.460629 1 Zn fxyz
84 1.023847 1 Zn fxyz 62 -0.124336 1 Zn fxxz
38 0.108385 1 Zn dxz 112 0.107709 1 Zn gxyyz
107 0.105382 1 Zn gxxxz 114 0.103589 1 Zn gxzzz
32 -0.069811 1 Zn dxz 97 -0.068927 1 Zn gxyyz
Vector 158 Occ=0.000000D+00 E= 1.562172D+01
MO Center= 2.3D-02, -1.4D-01, 6.1D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.231191 1 Zn fxyy 65 -2.016382 1 Zn fxzz
73 -1.236207 1 Zn fxyy 75 1.223256 1 Zn fxzz
83 0.565837 1 Zn fxyy 85 -0.459856 1 Zn fxzz
37 0.100781 1 Zn dxy 117 0.098366 1 Zn gyyzz
106 0.096828 1 Zn gxxxy 111 0.096961 1 Zn gxyyy
Vector 159 Occ=0.000000D+00 E= 1.564636D+01
MO Center= 4.4D-02, -1.3D-01, 5.2D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.682411 1 Zn gxxyy 110 7.705194 1 Zn gxxzz
117 7.680378 1 Zn gyyzz 6 7.291402 1 Zn s
4 -4.915277 1 Zn s 30 -3.940354 1 Zn dxx
33 -3.926004 1 Zn dyy 35 -3.938944 1 Zn dzz
105 3.854876 1 Zn gxxxx 119 3.851776 1 Zn gzzzz
Vector 160 Occ=0.000000D+00 E= 1.565852D+01
MO Center= 2.1D-02, -1.4D-01, -9.0D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.705064 1 Zn fxxz 72 -1.251348 1 Zn fxxz
82 0.899297 1 Zn fxxz 79 0.746410 1 Zn fzzz
69 -0.683659 1 Zn fzzz 77 0.679224 1 Zn fyyz
67 -0.569956 1 Zn fyyz 14 -0.468395 1 Zn pz
23 -0.416200 1 Zn pz 17 -0.230057 1 Zn pz
Vector 161 Occ=0.000000D+00 E= 1.571984D+01
MO Center= 2.5D-02, -1.8D-01, 6.0D-08, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.542651 1 Zn fxxy 71 -1.871446 1 Zn fxxy
108 0.972160 1 Zn gxxyy 105 0.906692 1 Zn gxxxx
110 0.893556 1 Zn gxxzz 30 -0.831586 1 Zn dxx
36 0.740703 1 Zn dxx 68 -0.702603 1 Zn fyzz
66 -0.640148 1 Zn fyyy 81 0.545336 1 Zn fxxy
Vector 162 Occ=0.000000D+00 E= 1.579060D+01
MO Center= 1.7D-02, -1.3D-01, -5.3D-09, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.143937 1 Zn px 70 -2.094781 1 Zn fxxx
65 -1.829547 1 Zn fxzz 21 1.661441 1 Zn px
85 -1.647484 1 Zn fxzz 63 -1.563351 1 Zn fxyy
83 -1.553988 1 Zn fxyy 15 1.380743 1 Zn px
60 1.014705 1 Zn fxxx 18 0.934448 1 Zn px
Vector 163 Occ=0.000000D+00 E= 1.703351D+01
MO Center= -2.0D+00, 3.1D-01, 8.7D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.334177 2 S pz 128 -1.173887 2 S pz
138 -0.922397 2 S pz 141 0.570802 2 S pz
144 -0.396397 2 S pz 168 -0.338792 3 S pz
165 0.298800 3 S pz 135 0.236847 2 S pz
175 0.230649 3 S pz 178 -0.135991 3 S pz
Vector 164 Occ=0.000000D+00 E= 1.703475D+01
MO Center= -1.9D+00, 3.1D-01, -6.7D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.297615 2 S py 127 -1.141759 2 S py
137 -0.897904 2 S py 140 0.556735 2 S py
167 -0.398132 3 S py 143 -0.387635 2 S py
164 0.350597 3 S py 174 0.273803 3 S py
129 0.227321 2 S px 134 0.224453 2 S py
Vector 165 Occ=0.000000D+00 E= 1.705467D+01
MO Center= 1.9D+00, 3.0D-01, -1.9D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.291340 3 S py 164 -1.135585 3 S py
174 -0.894567 3 S py 177 0.559527 3 S py
180 -0.402291 3 S py 130 0.381315 2 S py
127 -0.335065 2 S py 137 -0.265810 2 S py
166 -0.262730 3 S px 171 0.249738 3 S py
Vector 166 Occ=0.000000D+00 E= 1.707515D+01
MO Center= 2.0D+00, 3.0D-01, 7.2D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.334910 3 S pz 165 -1.173764 3 S pz
175 -0.925571 3 S pz 178 0.578720 3 S pz
181 -0.410906 3 S pz 131 0.340119 2 S pz
128 -0.298361 2 S pz 172 0.260213 3 S pz
138 -0.239305 2 S pz 141 0.156315 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.724284D+01
MO Center= -1.5D+00, 3.1D-01, -1.2D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.266126 2 S px 126 -1.096160 2 S px
136 -0.970326 2 S px 139 0.788436 2 S px
4 0.647272 1 Zn s 12 0.634849 1 Zn px
166 0.549491 3 S px 15 0.537423 1 Zn px
169 0.537263 3 S s 24 -0.502782 1 Zn px
Vector 168 Occ=0.000000D+00 E= 1.731304D+01
MO Center= 1.5D+00, 2.9D-01, -3.0D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.262447 3 S px 163 -1.089900 3 S px
4 -1.067472 1 Zn s 173 -0.987463 3 S px
7 0.913122 1 Zn s 176 0.869161 3 S px
5 -0.613689 1 Zn s 129 -0.536500 2 S px
162 -0.518694 3 S s 3 -0.504211 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.935049D+01
MO Center= 2.2D-02, -1.4D-01, 1.1D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.873172 1 Zn gyyyz 103 -3.791550 1 Zn gyzzz
116 -2.107384 1 Zn gyyyz 118 2.063613 1 Zn gyzzz
94 -0.246401 1 Zn gxxyz 97 0.166321 1 Zn gxyyz
109 0.134381 1 Zn gxxyz 112 -0.090469 1 Zn gxyyz
99 -0.036709 1 Zn gxzzz
Vector 170 Occ=0.000000D+00 E= 1.935049D+01
MO Center= 2.2D-02, -1.4D-01, 1.1D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.748487 1 Zn gyyzz 117 -3.113003 1 Zn gyyzz
100 -0.978619 1 Zn gyyyy 104 -0.937643 1 Zn gzzzz
115 0.539991 1 Zn gyyyy 119 0.518018 1 Zn gzzzz
98 0.140998 1 Zn gxyzz 93 0.135838 1 Zn gxxyy
95 -0.111556 1 Zn gxxzz 3 -0.085327 1 Zn s
Vector 171 Occ=0.000000D+00 E= 1.935313D+01
MO Center= 2.3D-02, -1.4D-01, 1.9D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.389411 1 Zn gxyyz 112 -4.565002 1 Zn gxyyz
99 -2.403234 1 Zn gxzzz 114 1.308236 1 Zn gxzzz
92 -0.394041 1 Zn gxxxz 107 0.214903 1 Zn gxxxz
94 -0.123276 1 Zn gxxyz 103 0.095235 1 Zn gyzzz
109 0.067135 1 Zn gxxyz 101 -0.054164 1 Zn gyyyz
Vector 172 Occ=0.000000D+00 E= 1.935315D+01
MO Center= 2.3D-02, -1.4D-01, 1.4D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.910054 1 Zn gxyzz 113 -4.304961 1 Zn gxyzz
96 -2.908241 1 Zn gxyyy 111 1.582241 1 Zn gxyyy
91 0.272227 1 Zn gxxxy 106 -0.148765 1 Zn gxxxy
102 -0.112572 1 Zn gyyzz 93 0.086590 1 Zn gxxyy
95 -0.068518 1 Zn gxxzz 117 0.061175 1 Zn gyyzz
Vector 173 Occ=0.000000D+00 E= 1.935535D+01
MO Center= 2.3D-02, -1.4D-01, 1.5D-08, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.671802 1 Zn gxxyz 109 -4.721311 1 Zn gxxyz
103 -1.550527 1 Zn gyzzz 101 -1.337540 1 Zn gyyyz
118 0.842523 1 Zn gyzzz 116 0.726575 1 Zn gyyyz
92 -0.291149 1 Zn gxxxz 97 0.282383 1 Zn gxyyz
99 0.196757 1 Zn gxzzz 107 0.158707 1 Zn gxxxz
Vector 174 Occ=0.000000D+00 E= 1.935538D+01
MO Center= 2.3D-02, -1.4D-01, -1.3D-08, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.762112 1 Zn gxxyy 95 -3.869427 1 Zn gxxzz
108 -2.592401 1 Zn gxxyy 110 2.107273 1 Zn gxxzz
100 -0.747098 1 Zn gyyyy 104 0.690169 1 Zn gzzzz
115 0.406322 1 Zn gyyyy 119 -0.374421 1 Zn gzzzz
102 -0.272554 1 Zn gyyzz 117 0.149286 1 Zn gyyzz
Vector 175 Occ=0.000000D+00 E= 1.936035D+01
MO Center= 2.3D-02, -1.4D-01, -1.7D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.075660 1 Zn gxxxz 99 -3.310578 1 Zn gxzzz
97 -2.259436 1 Zn gxyyz 107 -2.231338 1 Zn gxxxz
114 1.792312 1 Zn gxzzz 112 1.219772 1 Zn gxyyz
94 0.607187 1 Zn gxxyz 109 -0.331098 1 Zn gxxyz
103 -0.119092 1 Zn gyzzz 101 -0.082945 1 Zn gyyyz
Vector 176 Occ=0.000000D+00 E= 1.936664D+01
MO Center= 2.2D-02, -1.4D-01, -9.6D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.091224 1 Zn gxxxy 98 -3.600065 1 Zn gxyzz
96 -2.875126 1 Zn gxyyy 106 -2.252760 1 Zn gxxxy
113 1.944857 1 Zn gxyzz 111 1.549528 1 Zn gxyyy
93 0.306615 1 Zn gxxyy 108 -0.161988 1 Zn gxxyy
95 0.107587 1 Zn gxxzz 15 -0.097096 1 Zn px
Vector 177 Occ=0.000000D+00 E= 1.938607D+01
MO Center= 2.3D-02, -1.4D-01, -1.1D-09, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.345476 1 Zn gxxzz 93 3.336176 1 Zn gxxyy
110 -2.369194 1 Zn gxxzz 108 -1.816035 1 Zn gxxyy
90 -1.303111 1 Zn gxxxx 102 -0.965819 1 Zn gyyzz
105 0.748461 1 Zn gxxxx 104 -0.570570 1 Zn gzzzz
117 0.488715 1 Zn gyyzz 100 -0.402163 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.489181D+01
MO Center= 2.2D-02, -1.4D-01, 4.4D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.071490 1 Zn pz 72 -4.076029 1 Zn fxxz
77 -4.081265 1 Zn fyyz 79 -4.081451 1 Zn fzzz
62 -3.745043 1 Zn fxxz 67 -3.743041 1 Zn fyyz
69 -3.742989 1 Zn fzzz 23 2.945988 1 Zn pz
11 1.760933 1 Zn pz 17 1.751406 1 Zn pz
Vector 179 Occ=0.000000D+00 E= 3.490186D+01
MO Center= 2.2D-02, -1.4D-01, -4.6D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.080519 1 Zn py 71 -4.093075 1 Zn fxxy
76 -4.089161 1 Zn fyyy 78 -4.089207 1 Zn fyzz
61 -3.742491 1 Zn fxxy 66 -3.743554 1 Zn fyyy
68 -3.743551 1 Zn fyzz 22 2.958171 1 Zn py
10 1.761376 1 Zn py 16 1.756453 1 Zn py
Vector 180 Occ=0.000000D+00 E= 3.500576D+01
MO Center= 2.3D-02, -1.4D-01, -9.8D-11, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.205691 1 Zn px 70 -4.196635 1 Zn fxxx
73 -4.168591 1 Zn fxyy 75 -4.164733 1 Zn fxzz
60 -3.750388 1 Zn fxxx 63 -3.759489 1 Zn fxyy
65 -3.760780 1 Zn fxzz 21 3.059699 1 Zn px
15 1.814365 1 Zn px 9 1.771414 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.135082D+01
MO Center= 2.2D-02, -1.4D-01, -2.5D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.590424 1 Zn dyz 34 -17.186866 1 Zn dyz
94 14.592913 1 Zn gxxyz 101 14.593213 1 Zn gyyyz
103 14.593251 1 Zn gyzzz 109 10.800294 1 Zn gxxyz
116 10.799946 1 Zn gyyyz 118 10.799915 1 Zn gyzzz
40 -9.559999 1 Zn dyz 52 0.299768 1 Zn dyz
Vector 182 Occ=0.000000D+00 E= 4.135094D+01
MO Center= 2.2D-02, -1.4D-01, 2.2D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.485145 1 Zn dyy 47 -11.096231 1 Zn dzz
33 -8.740893 1 Zn dyy 35 8.439564 1 Zn dzz
95 -7.413440 1 Zn gxxzz 100 7.419637 1 Zn gyyyy
93 7.173709 1 Zn gxxyy 104 -7.167800 1 Zn gzzzz
110 -5.484418 1 Zn gxxzz 115 5.492215 1 Zn gyyyy
Vector 183 Occ=0.000000D+00 E= 4.136858D+01
MO Center= 2.2D-02, -1.4D-01, 6.3D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.583405 1 Zn dxz 32 -17.229753 1 Zn dxz
92 14.593260 1 Zn gxxxz 97 14.595098 1 Zn gxyyz
99 14.595375 1 Zn gxzzz 107 10.823747 1 Zn gxxxz
112 10.821245 1 Zn gxyyz 114 10.820869 1 Zn gxzzz
38 -9.523098 1 Zn dxz 50 0.339010 1 Zn dxz
Vector 184 Occ=0.000000D+00 E= 4.137445D+01
MO Center= 2.2D-02, -1.4D-01, -6.0D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.579954 1 Zn dxy 31 -17.254289 1 Zn dxy
91 14.593793 1 Zn gxxxy 96 14.596763 1 Zn gxyyy
98 14.597067 1 Zn gxyzz 106 10.837063 1 Zn gxxxy
111 10.832888 1 Zn gxyyy 113 10.832471 1 Zn gxyzz
37 -9.502557 1 Zn dxy 49 0.365303 1 Zn dxy
Vector 185 Occ=0.000000D+00 E= 4.140410D+01
MO Center= 2.3D-02, -1.4D-01, 3.5D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.037178 1 Zn dxx 30 -10.001880 1 Zn dxx
90 8.412124 1 Zn gxxxx 102 -8.448310 1 Zn gyyzz
47 -6.822493 1 Zn dzz 117 -6.317417 1 Zn gyyzz
105 6.268304 1 Zn gxxxx 45 -6.159515 1 Zn dyy
36 -5.458658 1 Zn dxx 35 5.285262 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674481D+01
MO Center= 2.3D-02, -1.4D-01, 2.1D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.993444 1 Zn gxxyy 110 27.995908 1 Zn gxxzz
117 28.003394 1 Zn gyyzz 30 -21.133400 1 Zn dxx
33 -21.144673 1 Zn dyy 35 -21.149910 1 Zn dzz
93 20.634107 1 Zn gxxyy 95 20.637748 1 Zn gxxzz
102 20.637922 1 Zn gyyzz 6 17.247610 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.429723D+01
MO Center= 2.2D-02, -1.4D-01, 8.9D-11, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.952987 1 Zn s 30 -26.447267 1 Zn dxx
33 -26.396164 1 Zn dyy 35 -26.394646 1 Zn dzz
108 25.679961 1 Zn gxxyy 110 25.678162 1 Zn gxxzz
117 25.659904 1 Zn gyyzz 3 20.803946 1 Zn s
6 20.214123 1 Zn s 5 -15.794675 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942520D+02
MO Center= -1.6D+00, 3.1D-01, 1.2D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.795317 2 S s 122 -1.599105 2 S s
120 -1.430835 2 S s 124 1.081668 2 S s
123 0.792261 2 S s 125 0.777095 2 S s
158 -0.759238 3 S s 159 0.675500 3 S s
157 0.605203 3 S s 145 -0.536032 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943063D+02
MO Center= 1.6D+00, 3.0D-01, 1.8D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.795535 3 S s 159 -1.600329 3 S s
157 -1.430889 3 S s 161 1.075367 3 S s
162 0.887429 3 S s 160 0.786609 3 S s
121 0.759677 2 S s 122 -0.677838 2 S s
120 -0.605293 2 S s 182 -0.541817 3 S dxx
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.042404 -0.263677 0.000000 -0.002038 -0.010102 -0.000000
2 S -4.271574 0.592929 0.000000 -0.011803 0.004799 0.000000
3 S 4.229171 0.566843 0.000000 0.013841 0.005303 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 23.30 |
----------------------------------------
| WALL | 0.04 | 25.50 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -2575.57328623 -3.4D-03 0.01461 0.01157 0.24010 0.43975 67901.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.32743 0.01251
2 Stretch 1 3 2.25871 0.01461
3 Bend 2 1 3 157.54915 -0.00564
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.63D-06 2.45D-06 2.52D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5741152689 2.75D-02 4.14D-03 64516.4
2 -2575.5744230054 3.06D-03 1.10D-03 64616.8
3 -2575.5744306373 1.06D-03 4.10D-04 64715.5
4 -2575.5744318304 4.34D-04 1.62D-04 64784.1
Total DFT energy = -2575.574431830365
One electron energy = -4072.036789453293
Coulomb energy = 1366.015965756161
Exchange-Corr. energy = -122.263237766489
Nuclear repulsion energy = 252.709629633256
Numeric. integr. density = 60.999999965803
Total iterative time = 280.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475157D+02
MO Center= 2.4D-02, -9.1D-02, -2.0D-13, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001185 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914766D+01
MO Center= -2.3D+00, 2.9D-01, -4.9D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654168 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.909896D+01
MO Center= 2.2D+00, 2.8D-01, -3.5D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654162 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246194D+01
MO Center= 2.4D-02, -9.1D-02, -1.8D-10, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986525 1 Zn s 3 -0.044950 1 Zn s
4 0.033442 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.743968D+01
MO Center= 2.4D-02, -9.1D-02, 6.6D-09, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998680 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.743956D+01
MO Center= 2.4D-02, -9.1D-02, -6.4D-09, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998887 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.743775D+01
MO Center= 2.4D-02, -9.1D-02, -1.7D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998657 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.227298D+00
MO Center= -2.3D+00, 2.9D-01, -3.8D-10, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.589072 2 S s 122 0.522410 2 S s
121 -0.320726 2 S s 120 -0.119656 2 S s
124 0.027020 2 S s
Vector 9 Occ=1.000000D+00 E=-8.179931D+00
MO Center= 2.2D+00, 2.8D-01, -1.6D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590361 3 S s 159 0.521397 3 S s
158 -0.320591 3 S s 157 -0.119616 3 S s
161 0.027030 3 S s
Vector 10 Occ=1.000000D+00 E=-6.196089D+00
MO Center= -2.3D+00, 2.9D-01, -4.7D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.690756 2 S py 127 0.369846 2 S py
129 0.150242 2 S px 126 0.080447 2 S px
137 0.058264 2 S py
Vector 11 Occ=1.000000D+00 E=-6.189946D+00
MO Center= -2.3D+00, 2.9D-01, 5.3D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707047 2 S pz 128 0.378591 2 S pz
138 0.059156 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.182313D+00
MO Center= -2.3D+00, 2.9D-01, -4.5D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.690944 2 S px 126 0.369839 2 S px
130 -0.150303 2 S py 127 -0.080448 2 S py
136 0.058408 2 S px
Vector 13 Occ=1.000000D+00 E=-6.140015D+00
MO Center= 2.2D+00, 2.8D-01, 2.8D-08, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707406 3 S pz 165 0.378422 3 S pz
175 0.058768 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.138875D+00
MO Center= 2.2D+00, 2.8D-01, -2.7D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.692850 3 S px 163 0.370446 3 S px
167 0.142212 3 S py 164 0.076026 3 S py
173 0.058935 3 S px
Vector 15 Occ=1.000000D+00 E=-6.136408D+00
MO Center= 2.2D+00, 2.8D-01, -7.5D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.693478 3 S py 164 0.369824 3 S py
166 -0.142315 3 S px 163 -0.075906 3 S px
174 0.058158 3 S py
Vector 16 Occ=1.000000D+00 E=-5.096215D+00
MO Center= 2.3D-02, -9.2D-02, -4.4D-09, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622369 1 Zn s 4 0.315464 1 Zn s
5 -0.145765 1 Zn s 30 0.145457 1 Zn dxx
33 0.146111 1 Zn dyy 35 0.145908 1 Zn dzz
6 0.087103 1 Zn s 48 0.069587 1 Zn dxx
51 0.069281 1 Zn dyy 53 0.069264 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.488103D+00
MO Center= 2.4D-02, -9.1D-02, 6.0D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984753 1 Zn py 19 -0.026661 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.487456D+00
MO Center= 2.4D-02, -9.2D-02, -5.9D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984879 1 Zn pz 20 -0.026508 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.484541D+00
MO Center= 2.4D-02, -9.2D-02, -3.0D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985430 1 Zn px 18 -0.028120 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.650678D-01
MO Center= -2.1D+00, 2.6D-01, -1.6D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.723418 2 S s 123 -0.364985 2 S s
125 0.274464 2 S s 122 -0.223051 2 S s
30 0.106777 1 Zn dxx 121 0.103540 2 S s
154 0.065643 2 S dyy 156 0.053329 2 S dzz
151 0.052059 2 S dxx 35 -0.049279 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-8.842314D-01
MO Center= 1.9D+00, 2.3D-01, -6.3D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.663956 3 S s 160 -0.343235 3 S s
162 0.291254 3 S s 159 -0.215980 3 S s
30 0.194062 1 Zn dxx 31 0.108442 1 Zn dxy
158 0.099621 3 S s 35 -0.093831 1 Zn dzz
33 -0.088825 1 Zn dyy 188 0.069321 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.666438D-01
MO Center= 2.1D-02, -8.8D-02, 9.4D-08, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.636305 1 Zn dxz 50 0.219799 1 Zn dxz
34 0.040254 1 Zn dyz 141 -0.035498 2 S pz
44 0.033722 1 Zn dxz 178 0.029302 3 S pz
Vector 23 Occ=1.000000D+00 E=-7.664720D-01
MO Center= 2.2D-02, -9.0D-02, 1.2D-07, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -0.756381 1 Zn dyy 31 0.743733 1 Zn dxy
35 0.717352 1 Zn dzz 49 0.100973 1 Zn dxy
51 -0.094306 1 Zn dyy 53 0.087957 1 Zn dzz
30 0.036196 1 Zn dxx 161 -0.027927 3 S s
Vector 24 Occ=1.000000D+00 E=-7.663038D-01
MO Center= 2.3D-02, -9.1D-02, 2.4D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658321 1 Zn dyz 52 0.205001 1 Zn dyz
32 -0.039348 1 Zn dxz 46 0.035719 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.660390D-01
MO Center= 4.0D-03, -9.0D-02, -2.3D-07, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.427078 1 Zn dxy 33 0.461325 1 Zn dyy
35 -0.268525 1 Zn dzz 49 0.194101 1 Zn dxy
30 -0.188778 1 Zn dxx 51 0.058599 1 Zn dyy
124 0.049333 2 S s 139 -0.035355 2 S px
53 -0.031811 1 Zn dzz 43 0.029622 1 Zn dxy
Vector 26 Occ=1.000000D+00 E=-7.607296D-01
MO Center= 1.2D-01, -4.5D-02, 5.8D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.873967 1 Zn dxx 35 -0.558362 1 Zn dzz
33 -0.341834 1 Zn dyy 31 0.260730 1 Zn dxy
161 -0.181971 3 S s 48 0.117061 1 Zn dxx
124 -0.095137 2 S s 160 0.091227 3 S s
53 -0.075920 1 Zn dzz 162 -0.069261 3 S s
Vector 27 Occ=1.000000D+00 E=-5.798524D-01
MO Center= -1.2D+00, 1.9D-01, -1.3D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.444123 2 S px 4 -0.322947 1 Zn s
136 0.217925 2 S px 3 -0.159675 1 Zn s
125 -0.154547 2 S s 129 -0.151488 2 S px
35 0.149320 1 Zn dzz 176 -0.147808 3 S px
124 -0.132556 2 S s 33 0.131250 1 Zn dyy
Vector 28 Occ=1.000000D+00 E=-5.590177D-01
MO Center= -2.2D+00, 2.7D-01, 7.1D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.628692 2 S py 137 0.304856 2 S py
143 0.245379 2 S py 130 -0.207172 2 S py
31 0.149997 1 Zn dxy 127 -0.108854 2 S py
134 -0.069074 2 S py 139 0.058060 2 S px
162 0.054153 3 S s 152 0.049677 2 S dxy
Vector 29 Occ=1.000000D+00 E=-5.443211D-01
MO Center= -2.1D+00, 2.7D-01, -4.6D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.625021 2 S pz 138 0.304086 2 S pz
144 0.264530 2 S pz 131 -0.206349 2 S pz
32 0.149668 1 Zn dxz 128 -0.108592 2 S pz
135 -0.079260 2 S pz 153 0.049433 2 S dxz
178 0.041847 3 S pz 17 0.037033 1 Zn pz
Vector 30 Occ=1.000000D+00 E=-5.233907D-01
MO Center= 1.1D+00, 2.2D-01, 1.4D-07, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.440115 3 S px 139 0.293222 2 S px
173 0.224855 3 S px 179 0.164193 3 S px
166 -0.155093 3 S px 4 0.145996 1 Zn s
162 0.146109 3 S s 136 0.141647 2 S px
161 0.127105 3 S s 15 -0.116647 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.826345D-01
MO Center= 2.1D+00, 2.6D-01, 3.7D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.596816 3 S pz 181 0.294119 3 S pz
175 0.292564 3 S pz 168 -0.199297 3 S pz
32 -0.175574 1 Zn dxz 165 -0.105311 3 S pz
172 -0.080654 3 S pz 141 -0.062710 2 S pz
17 0.052389 1 Zn pz 20 0.046582 1 Zn pz
Vector 32 Occ=0.000000D+00 E=-3.857313D-01
MO Center= 2.0D+00, 2.3D-01, -6.6D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.542828 3 S py 180 0.322075 3 S py
174 0.262604 3 S py 167 -0.182854 3 S py
31 -0.154686 1 Zn dxy 176 -0.120494 3 S px
164 -0.096995 3 S py 16 0.080629 1 Zn py
179 -0.079996 3 S px 171 -0.073666 3 S py
Vector 33 Occ=0.000000D+00 E=-2.836731D-01
MO Center= -2.0D-02, -2.7D-01, 3.7D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.470781 1 Zn s 176 -0.302183 3 S px
139 0.297991 2 S px 30 -0.254098 1 Zn dxx
142 0.225800 2 S px 179 -0.212808 3 S px
124 0.174775 2 S s 7 -0.161949 1 Zn s
173 -0.144713 3 S px 161 0.141028 3 S s
Vector 34 Occ=0.000000D+00 E=-2.131687D-01
MO Center= -1.9D-02, -7.9D-02, -6.3D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.567229 1 Zn pz 17 0.388529 1 Zn pz
20 0.326647 1 Zn pz 178 -0.183267 3 S pz
141 -0.166085 2 S pz 153 0.148815 2 S dxz
181 -0.148904 3 S pz 144 -0.140977 2 S pz
190 -0.118540 3 S dxz 175 -0.087874 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.042874D-01
MO Center= -3.7D-03, 2.8D-01, 7.0D-07, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.591316 1 Zn py 7 0.443763 1 Zn s
16 0.364515 1 Zn py 19 0.299111 1 Zn py
54 -0.209759 1 Zn dxx 180 -0.196225 3 S py
177 -0.184955 3 S py 132 -0.153335 2 S s
143 -0.153620 2 S py 162 0.140068 3 S s
Vector 36 Occ=0.000000D+00 E=-1.307851D-01
MO Center= -1.5D+00, 2.1D-02, 5.3D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.222617 2 S s 7 -0.924272 1 Zn s
8 0.772052 1 Zn s 4 0.545488 1 Zn s
169 0.417470 3 S s 133 0.328519 2 S px
142 0.316263 2 S px 124 -0.235582 2 S s
5 0.225270 1 Zn s 27 -0.211154 1 Zn px
Vector 37 Occ=0.000000D+00 E=-1.190523D-01
MO Center= 9.7D-01, -5.4D-02, -2.1D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.544948 1 Zn px 27 0.519951 1 Zn px
8 0.430624 1 Zn s 162 -0.337960 3 S s
125 0.280601 2 S s 169 0.268213 3 S s
161 -0.237330 3 S s 4 0.225051 1 Zn s
133 0.219225 2 S px 7 -0.196227 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.932368D-02
MO Center= -8.1D-01, 5.6D-02, -2.0D-06, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.813857 1 Zn py 134 0.475251 2 S py
7 -0.418673 1 Zn s 25 -0.348640 1 Zn py
54 0.222904 1 Zn dxx 162 -0.200892 3 S s
16 -0.183376 1 Zn py 125 -0.182490 2 S s
132 0.183195 2 S s 169 0.162156 3 S s
Vector 39 Occ=0.000000D+00 E=-8.861902D-02
MO Center= -6.7D-01, 1.0D-01, 2.0D-06, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.830585 1 Zn pz 135 0.478899 2 S pz
26 -0.345546 1 Zn pz 17 -0.185444 1 Zn pz
172 0.155153 3 S pz 20 -0.153558 1 Zn pz
153 -0.142159 2 S dxz 141 -0.114706 2 S pz
190 0.090704 3 S dxz 178 -0.066114 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.130801D-02
MO Center= -1.4D+00, 4.1D-01, 1.6D-06, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.603717 2 S px 132 1.194645 2 S s
169 -1.034902 3 S s 24 0.920627 1 Zn px
7 0.577197 1 Zn s 8 -0.504568 1 Zn s
170 -0.396264 3 S px 59 -0.381785 1 Zn dzz
179 0.374503 3 S px 57 -0.340424 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-6.080057D-02
MO Center= 6.4D-01, 1.3D-01, 1.2D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.921865 2 S s 24 1.649295 1 Zn px
169 -1.599310 3 S s 134 -1.268098 2 S py
170 1.166204 3 S px 171 0.921545 3 S py
133 0.693263 2 S px 28 0.353178 1 Zn py
142 0.318023 2 S px 180 -0.252774 3 S py
Vector 42 Occ=0.000000D+00 E=-5.885757D-02
MO Center= 1.8D-01, 2.6D-01, -8.0D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.275853 2 S pz 172 -0.970816 3 S pz
144 -0.363085 2 S pz 181 0.319037 3 S pz
29 -0.312873 1 Zn pz 141 -0.154367 2 S pz
178 0.143210 3 S pz 56 0.101810 1 Zn dxz
138 -0.089922 2 S pz 175 0.079099 3 S pz
Vector 43 Occ=0.000000D+00 E=-5.111915D-02
MO Center= 9.3D-01, 8.4D-01, 5.6D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.106882 2 S s 169 -3.441831 3 S s
24 3.106036 1 Zn px 170 1.978940 3 S px
133 1.435783 2 S px 142 0.625227 2 S px
8 -0.487420 1 Zn s 134 0.417441 2 S py
15 0.358552 1 Zn px 27 0.325261 1 Zn px
Vector 44 Occ=0.000000D+00 E=-4.041296D-02
MO Center= -4.6D-03, 1.4D-02, 7.9D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.551977 1 Zn dyz 172 0.771251 3 S pz
135 0.541448 2 S pz 29 -0.478265 1 Zn pz
181 -0.356127 3 S pz 155 0.317939 2 S dyz
144 -0.228353 2 S pz 26 -0.217113 1 Zn pz
192 0.175918 3 S dyz 52 -0.156710 1 Zn dyz
Vector 45 Occ=0.000000D+00 E=-4.032092D-02
MO Center= -1.5D-04, -2.8D-01, -8.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.416884 1 Zn s 57 -0.964287 1 Zn dyy
171 -0.699722 3 S py 8 -0.597218 1 Zn s
27 0.489530 1 Zn px 59 0.438557 1 Zn dzz
134 -0.437789 2 S py 28 0.374111 1 Zn py
24 -0.345314 1 Zn px 55 0.339423 1 Zn dxy
Vector 46 Occ=0.000000D+00 E=-3.713118D-02
MO Center= 8.7D-02, -4.0D-01, -1.4D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.940873 1 Zn px 7 1.496213 1 Zn s
27 -1.055551 1 Zn px 55 -0.920984 1 Zn dxy
169 -0.835812 3 S s 125 0.788024 2 S s
180 0.561450 3 S py 170 0.537751 3 S px
8 -0.523047 1 Zn s 142 0.491295 2 S px
Vector 47 Occ=0.000000D+00 E=-3.555667D-02
MO Center= -6.4D-01, -5.6D-01, 9.5D-06, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.306402 1 Zn s 8 -3.173334 1 Zn s
169 1.896626 3 S s 54 -1.365619 1 Zn dxx
59 -1.226983 1 Zn dzz 132 1.066433 2 S s
133 -0.814311 2 S px 57 -0.749241 1 Zn dyy
24 -0.659710 1 Zn px 142 0.575467 2 S px
Vector 48 Occ=0.000000D+00 E=-1.857573D-02
MO Center= 1.6D-01, -2.0D-01, -2.9D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.799304 3 S pz 29 -1.471049 1 Zn pz
135 1.370445 2 S pz 58 -0.663125 1 Zn dyz
181 -0.604330 3 S pz 26 -0.464016 1 Zn pz
56 0.339101 1 Zn dxz 153 -0.222140 2 S dxz
144 -0.192556 2 S pz 178 -0.124017 3 S pz
Vector 49 Occ=0.000000D+00 E=-1.593437D-02
MO Center= 5.4D-01, 1.0D+00, 2.3D-05, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.438590 1 Zn s 171 1.631600 3 S py
169 1.556002 3 S s 8 -1.479806 1 Zn s
28 -1.408231 1 Zn py 134 1.353446 2 S py
57 -0.684972 1 Zn dyy 132 -0.663843 2 S s
27 -0.646226 1 Zn px 180 -0.579874 3 S py
Vector 50 Occ=0.000000D+00 E=-1.195664D-02
MO Center= 6.5D-01, -4.7D-01, -1.7D-06, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.471635 3 S s 132 -3.865977 2 S s
24 -2.675619 1 Zn px 27 -2.056592 1 Zn px
171 -0.945859 3 S py 55 0.872559 1 Zn dxy
179 -0.666691 3 S px 162 -0.588703 3 S s
142 -0.464246 2 S px 125 0.457753 2 S s
Vector 51 Occ=0.000000D+00 E=-6.287977D-03
MO Center= 1.1D-01, 6.6D-03, 3.0D-06, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.159856 1 Zn dxz 144 0.715825 2 S pz
181 -0.665381 3 S pz 135 -0.434093 2 S pz
153 -0.404630 2 S dxz 190 -0.338501 3 S dxz
29 0.222129 1 Zn pz 155 0.185997 2 S dyz
32 -0.181835 1 Zn dxz 26 0.133011 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 2.132087D-02
MO Center= 1.5D-01, -1.2D+00, -2.7D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 16.778530 1 Zn s 132 -6.449826 2 S s
169 -6.339558 3 S s 170 3.211223 3 S px
133 -2.958555 2 S px 8 -1.676309 1 Zn s
59 -1.139560 1 Zn dzz 57 -1.066537 1 Zn dyy
162 1.050939 3 S s 54 -0.689581 1 Zn dxx
Vector 53 Occ=0.000000D+00 E= 4.085161D-02
MO Center= -2.9D-01, 2.5D-01, 5.2D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.939205 3 S s 7 -2.123947 1 Zn s
133 1.880269 2 S px 55 -1.592130 1 Zn dxy
179 -1.536171 3 S px 24 -1.388742 1 Zn px
142 -1.325522 2 S px 27 -1.052300 1 Zn px
125 -0.895742 2 S s 15 -0.887001 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.895205D-02
MO Center= 3.3D-02, 6.8D-03, 1.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.581210 1 Zn pz 17 -0.918975 1 Zn pz
20 -0.747498 1 Zn pz 29 -0.696520 1 Zn pz
172 -0.581172 3 S pz 135 -0.535136 2 S pz
14 -0.305253 1 Zn pz 89 0.279220 1 Zn fzzz
87 0.276630 1 Zn fyyz 82 0.241030 1 Zn fxxz
Vector 55 Occ=0.000000D+00 E= 5.559925D-02
MO Center= 2.2D-01, 7.6D-01, -8.9D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.259047 1 Zn s 169 -4.569899 3 S s
132 -4.511637 2 S s 25 3.178554 1 Zn py
170 2.376532 3 S px 133 -1.752193 2 S px
16 -0.801324 1 Zn py 54 0.762253 1 Zn dxx
19 -0.745137 1 Zn py 142 -0.564968 2 S px
Vector 56 Occ=0.000000D+00 E= 8.799603D-02
MO Center= -1.7D+00, 3.2D-01, -6.3D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 12.482142 1 Zn px 169 -12.060468 3 S s
132 10.266490 2 S s 133 4.276586 2 S px
7 4.052067 1 Zn s 170 3.270001 3 S px
162 -1.937665 3 S s 134 -1.765844 2 S py
179 1.751054 3 S px 55 1.295691 1 Zn dxy
Vector 57 Occ=0.000000D+00 E= 1.010341D-01
MO Center= 1.6D+00, 4.3D-01, 6.1D-07, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.177707 1 Zn px 132 7.287286 2 S s
169 -7.224090 3 S s 7 -3.693651 1 Zn s
170 3.635533 3 S px 125 2.253884 2 S s
142 2.222339 2 S px 59 2.049940 1 Zn dzz
57 1.996013 1 Zn dyy 162 1.900766 3 S s
Vector 58 Occ=0.000000D+00 E= 1.346340D-01
MO Center= -1.7D+00, 2.9D-01, -7.4D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.420025 2 S dyz 58 -0.493329 1 Zn dyz
192 -0.332521 3 S dyz 149 0.326558 2 S dyz
153 0.308106 2 S dxz 144 0.229309 2 S pz
190 0.211805 3 S dxz 181 -0.123860 3 S pz
26 -0.119042 1 Zn pz 172 0.118425 3 S pz
Vector 59 Occ=0.000000D+00 E= 1.354187D-01
MO Center= -1.7D+00, 2.9D-01, 4.6D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.146880 2 S s 24 0.909064 1 Zn px
156 0.746330 2 S dzz 169 -0.728976 3 S s
154 -0.653019 2 S dyy 54 -0.611507 1 Zn dxx
162 0.533266 3 S s 59 -0.350901 1 Zn dzz
152 -0.346140 2 S dxy 170 0.342724 3 S px
Vector 60 Occ=0.000000D+00 E= 1.608995D-01
MO Center= -1.8D+00, 7.3D-01, 4.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.073710 2 S s 54 -2.791253 1 Zn dxx
143 -2.703778 2 S py 134 2.189825 2 S py
24 2.040931 1 Zn px 7 1.723308 1 Zn s
162 1.542279 3 S s 133 1.123776 2 S px
57 -1.058033 1 Zn dyy 59 -0.929302 1 Zn dzz
Vector 61 Occ=0.000000D+00 E= 1.632429D-01
MO Center= -1.6D+00, 2.8D-01, -4.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.660595 2 S pz 135 -2.283414 2 S pz
181 -1.094384 3 S pz 141 -0.800953 2 S pz
172 0.657168 3 S pz 153 -0.392041 2 S dxz
178 0.388519 3 S pz 29 0.369762 1 Zn pz
50 0.131622 1 Zn dxz 138 -0.125163 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.744640D-01
MO Center= -8.3D-02, 2.0D-01, -1.6D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.114871 1 Zn s 54 -6.710993 1 Zn dxx
57 -3.439643 1 Zn dyy 59 -3.380815 1 Zn dzz
142 2.734852 2 S px 8 -2.511832 1 Zn s
169 2.071267 3 S s 125 1.990593 2 S s
179 -1.914031 3 S px 162 1.866798 3 S s
Vector 63 Occ=0.000000D+00 E= 1.898769D-01
MO Center= -4.6D-01, -2.1D-01, 4.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.484027 1 Zn s 169 -5.794000 3 S s
24 5.418123 1 Zn px 132 3.179495 2 S s
142 2.696609 2 S px 59 -1.960801 1 Zn dzz
170 1.969628 3 S px 57 -1.925859 1 Zn dyy
180 1.649631 3 S py 54 -1.623092 1 Zn dxx
Vector 64 Occ=0.000000D+00 E= 1.939846D-01
MO Center= 1.3D+00, 3.1D-01, -1.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.475108 3 S pz 172 2.253479 3 S pz
135 1.048491 2 S pz 144 -0.757839 2 S pz
29 -0.743844 1 Zn pz 178 0.706594 3 S pz
153 0.636285 2 S dxz 190 -0.588922 3 S dxz
192 -0.388247 3 S dyz 56 0.299372 1 Zn dxz
Vector 65 Occ=0.000000D+00 E= 2.018674D-01
MO Center= 1.5D+00, -4.6D-01, -1.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.783905 1 Zn px 169 -7.594741 3 S s
132 5.904634 2 S s 179 3.801746 3 S px
162 -2.622962 3 S s 125 2.464683 2 S s
142 1.936985 2 S px 171 1.604688 3 S py
7 -1.458983 1 Zn s 54 1.391397 1 Zn dxx
Vector 66 Occ=0.000000D+00 E= 2.215748D-01
MO Center= 1.5D+00, 1.6D-01, -1.2D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.311820 3 S dyz 181 -0.981185 3 S pz
172 0.970566 3 S pz 144 -0.881199 2 S pz
135 0.744002 2 S pz 58 -0.466748 1 Zn dyz
155 0.356731 2 S dyz 29 -0.346118 1 Zn pz
56 -0.333141 1 Zn dxz 178 0.327745 3 S pz
Vector 67 Occ=0.000000D+00 E= 2.232077D-01
MO Center= 1.5D+00, 2.7D-01, 1.0D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.495545 1 Zn s 132 -2.990892 2 S s
24 -2.320139 1 Zn px 180 -1.815135 3 S py
171 1.480419 3 S py 134 1.225528 2 S py
179 -1.148260 3 S px 143 -1.062745 2 S py
169 1.036680 3 S s 133 -1.013840 2 S px
Vector 68 Occ=0.000000D+00 E= 2.420265D-01
MO Center= 1.0D+00, 1.7D-01, 5.2D-06, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.935072 1 Zn s 132 -4.449717 2 S s
24 -1.695366 1 Zn px 133 -1.550628 2 S px
169 -1.447618 3 S s 59 -1.361886 1 Zn dzz
170 1.172235 3 S px 180 -1.096049 3 S py
134 0.930535 2 S py 171 0.840750 3 S py
Vector 69 Occ=0.000000D+00 E= 2.532057D-01
MO Center= 1.9D-01, 2.9D-01, -2.7D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.439931 2 S pz 181 1.273050 3 S pz
172 -1.009287 3 S pz 135 -0.991689 2 S pz
153 0.905246 2 S dxz 190 -0.804098 3 S dxz
192 0.508269 3 S dyz 58 -0.491742 1 Zn dyz
178 -0.406601 3 S pz 56 0.397503 1 Zn dxz
Vector 70 Occ=0.000000D+00 E= 2.741604D-01
MO Center= -9.8D-01, 4.5D-03, 1.1D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.472059 1 Zn s 125 6.349507 2 S s
132 -4.635757 2 S s 170 2.010345 3 S px
124 -1.846317 2 S s 169 -1.845892 3 S s
162 -1.551238 3 S s 57 -1.529299 1 Zn dyy
151 -1.529896 2 S dxx 59 -1.471025 1 Zn dzz
Vector 71 Occ=0.000000D+00 E= 2.930246D-01
MO Center= 9.4D-01, 2.1D-02, -1.7D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.285854 1 Zn s 169 -7.030337 3 S s
162 5.270965 3 S s 132 -3.459763 2 S s
133 -2.032650 2 S px 57 -1.964895 1 Zn dyy
59 -1.884703 1 Zn dzz 170 1.800265 3 S px
161 -1.694688 3 S s 188 -1.423149 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.532355D-01
MO Center= 4.6D-01, 3.0D-02, -1.5D-06, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.242245 1 Zn dxz 181 -1.586753 3 S pz
144 1.272087 2 S pz 190 1.080560 3 S dxz
50 -1.070735 1 Zn dxz 153 0.796793 2 S dxz
172 0.524831 3 S pz 32 0.480412 1 Zn dxz
192 0.385572 3 S dyz 135 -0.366663 2 S pz
Vector 73 Occ=0.000000D+00 E= 3.747438D-01
MO Center= -2.8D-01, 1.6D-01, -2.7D-06, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -5.000075 3 S s 24 4.929315 1 Zn px
54 3.561545 1 Zn dxx 162 -2.881790 3 S s
55 2.347349 1 Zn dxy 132 2.059586 2 S s
170 1.786156 3 S px 4 1.511177 1 Zn s
5 1.444519 1 Zn s 142 1.208218 2 S px
Vector 74 Occ=0.000000D+00 E= 3.916955D-01
MO Center= 4.6D-01, 2.7D-01, 3.2D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.857265 1 Zn px 132 5.481651 2 S s
169 -3.389043 3 S s 55 2.955669 1 Zn dxy
162 -2.278613 3 S s 133 1.965040 2 S px
7 -1.372201 1 Zn s 179 1.378097 3 S px
180 -1.349267 3 S py 4 -1.303847 1 Zn s
Vector 75 Occ=0.000000D+00 E= 4.908343D-01
MO Center= -5.1D-01, 3.7D-02, -2.9D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.144432 2 S s 162 8.895623 3 S s
54 -6.450194 1 Zn dxx 142 3.971234 2 S px
4 3.944193 1 Zn s 5 2.820661 1 Zn s
124 -2.473174 2 S s 179 -2.347097 3 S px
161 -1.790726 3 S s 57 1.546167 1 Zn dyy
Vector 76 Occ=0.000000D+00 E= 5.080751D-01
MO Center= 2.1D-02, -6.9D-02, -2.4D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.714615 1 Zn dyz 58 -1.569061 1 Zn dyz
34 -1.359921 1 Zn dyz 40 0.657376 1 Zn dyz
109 0.274112 1 Zn gxxyz 116 0.274467 1 Zn gyyyz
118 0.274104 1 Zn gyzzz 46 -0.218092 1 Zn dyz
135 0.188362 2 S pz 172 0.184904 3 S pz
Vector 77 Occ=0.000000D+00 E= 5.108588D-01
MO Center= -7.2D-02, -5.7D-02, 8.9D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.018657 2 S s 54 -2.265730 1 Zn dxx
162 1.931039 3 S s 142 1.591469 2 S px
53 -1.468847 1 Zn dzz 132 1.227808 2 S s
59 1.098038 1 Zn dzz 51 1.066780 1 Zn dyy
4 1.054451 1 Zn s 24 1.034159 1 Zn px
Vector 78 Occ=0.000000D+00 E= 5.318928D-01
MO Center= 9.0D-01, -9.6D-02, -3.9D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.404456 3 S s 24 -4.110401 1 Zn px
179 -3.665832 3 S px 169 3.004948 3 S s
4 2.703295 1 Zn s 5 2.416376 1 Zn s
55 -2.360778 1 Zn dxy 7 -2.284464 1 Zn s
125 -2.108003 2 S s 132 -2.108771 2 S s
Vector 79 Occ=0.000000D+00 E= 5.867516D-01
MO Center= 8.3D-02, -5.4D-02, 1.3D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.794640 1 Zn dxz 56 -1.461451 1 Zn dxz
32 -1.318837 1 Zn dxz 190 0.648640 3 S dxz
38 0.632468 1 Zn dxz 153 0.505557 2 S dxz
112 0.265120 1 Zn gxyyz 114 0.265228 1 Zn gxzzz
107 0.257479 1 Zn gxxxz 172 0.215778 3 S pz
Vector 80 Occ=0.000000D+00 E= 6.136550D-01
MO Center= -4.1D-02, -4.8D-02, 1.8D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.492325 1 Zn s 54 -9.662732 1 Zn dxx
5 -8.907650 1 Zn s 4 -7.639521 1 Zn s
57 -7.657997 1 Zn dyy 59 -7.627801 1 Zn dzz
162 4.780548 3 S s 125 4.175176 2 S s
3 -3.171406 1 Zn s 6 -1.939211 1 Zn s
Vector 81 Occ=0.000000D+00 E= 6.366150D-01
MO Center= 2.3D-01, 3.5D-01, -5.3D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.848902 1 Zn s 162 3.112170 3 S s
49 -2.550376 1 Zn dxy 5 -2.504336 1 Zn s
54 -2.400669 1 Zn dxx 4 -2.158482 1 Zn s
59 -2.112046 1 Zn dzz 57 -2.086076 1 Zn dyy
169 -2.054683 3 S s 24 1.564519 1 Zn px
Vector 82 Occ=0.000000D+00 E= 7.576642D-01
MO Center= 2.3D-02, -9.5D-02, -7.9D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.552147 1 Zn fxxz 17 1.536735 1 Zn pz
87 -1.388465 1 Zn fyyz 89 -1.378953 1 Zn fzzz
26 -1.342682 1 Zn pz 20 0.959342 1 Zn pz
14 0.870678 1 Zn pz 23 -0.351546 1 Zn pz
172 0.330278 3 S pz 135 0.305637 2 S pz
Vector 83 Occ=0.000000D+00 E= 7.596676D-01
MO Center= 2.6D-02, -1.1D-01, 6.5D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.146330 1 Zn s 54 -1.802592 1 Zn dxx
16 -1.590742 1 Zn py 81 1.569625 1 Zn fxxy
162 1.474215 3 S s 25 1.437499 1 Zn py
86 1.412980 1 Zn fyyy 88 1.405427 1 Zn fyzz
125 1.218197 2 S s 59 -1.152006 1 Zn dzz
Vector 84 Occ=0.000000D+00 E= 7.911338D-01
MO Center= 9.2D-02, -1.3D-01, -2.2D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 6.233038 1 Zn px 169 -5.232706 3 S s
132 4.034692 2 S s 15 -2.419494 1 Zn px
170 1.984387 3 S px 80 1.858028 1 Zn fxxx
18 -1.796778 1 Zn px 83 1.730228 1 Zn fxyy
85 1.702279 1 Zn fxzz 133 1.501325 2 S px
Vector 85 Occ=0.000000D+00 E= 9.001922D-01
MO Center= 5.2D-02, -2.2D-01, -7.0D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.345704 1 Zn s 5 4.138888 1 Zn s
54 3.775197 1 Zn dxx 132 -2.634052 2 S s
48 -2.267360 1 Zn dxx 7 1.967548 1 Zn s
57 1.882660 1 Zn dyy 59 1.821689 1 Zn dzz
169 -1.786207 3 S s 162 1.523184 3 S s
Vector 86 Occ=0.000000D+00 E= 1.253818D+00
MO Center= -1.0D+00, 2.4D-01, 3.0D-07, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.391169 2 S s 162 -4.519296 3 S s
154 -3.296456 2 S dyy 156 -3.284623 2 S dzz
151 -3.256973 2 S dxx 191 1.692360 3 S dyy
193 1.696475 3 S dzz 7 1.619037 1 Zn s
188 1.576314 3 S dxx 24 1.542913 1 Zn px
Vector 87 Occ=0.000000D+00 E= 1.319024D+00
MO Center= 2.7D-01, 3.4D-01, 2.6D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.506410 3 S s 125 4.201408 2 S s
4 2.804939 1 Zn s 7 2.577321 1 Zn s
188 -2.547594 3 S dxx 191 -2.446656 3 S dyy
193 -2.427963 3 S dzz 54 -1.759865 1 Zn dxx
169 -1.454313 3 S s 179 -1.449823 3 S px
Vector 88 Occ=0.000000D+00 E= 1.336380D+00
MO Center= -6.3D-01, 1.1D-01, -5.2D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.432470 1 Zn fxxz 141 1.246145 2 S pz
144 -1.208489 2 S pz 138 -1.117466 2 S pz
135 0.799129 2 S pz 84 -0.768602 1 Zn fxyz
181 -0.687797 3 S pz 178 0.626761 3 S pz
175 -0.581153 3 S pz 172 0.517912 3 S pz
Vector 89 Occ=0.000000D+00 E= 1.368580D+00
MO Center= -1.0D-01, 5.0D-02, 5.3D-07, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.029607 3 S s 125 3.630479 2 S s
7 2.541852 1 Zn s 54 -1.968917 1 Zn dxx
188 -1.850559 3 S dxx 191 -1.690285 3 S dyy
193 -1.688463 3 S dzz 83 -1.507161 1 Zn fxyy
132 -1.365845 2 S s 85 1.332834 1 Zn fxzz
Vector 90 Occ=0.000000D+00 E= 1.374384D+00
MO Center= 3.3D-01, -1.4D-02, 2.2D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.469770 1 Zn fxyz 181 -0.759553 3 S pz
178 0.746960 3 S pz 175 -0.690451 3 S pz
82 0.444223 1 Zn fxxz 172 0.433368 3 S pz
56 0.320895 1 Zn dxz 141 -0.294430 2 S pz
144 0.285978 2 S pz 138 0.266540 2 S pz
Vector 91 Occ=0.000000D+00 E= 1.384505D+00
MO Center= 2.4D-02, -9.0D-02, 2.0D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.417165 1 Zn fyzz 86 -0.844645 1 Zn fyyy
162 0.794137 3 S s 125 0.638111 2 S s
7 0.445563 1 Zn s 54 -0.328965 1 Zn dxx
188 -0.239396 3 S dxx 193 -0.223917 3 S dzz
191 -0.221921 3 S dyy 132 -0.189312 2 S s
Vector 92 Occ=0.000000D+00 E= 1.384542D+00
MO Center= 2.6D-02, -9.0D-02, 1.8D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.453488 1 Zn fyyz 89 -0.821370 1 Zn fzzz
77 -0.168364 1 Zn fyyz 84 0.159786 1 Zn fxyz
20 0.078004 1 Zn pz 67 0.067719 1 Zn fyyz
17 -0.061359 1 Zn pz 79 0.052859 1 Zn fzzz
186 -0.048373 3 S dyz 181 -0.045706 3 S pz
Vector 93 Occ=0.000000D+00 E= 1.388414D+00
MO Center= 2.0D-01, -5.2D-02, -3.1D-07, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.873147 3 S s 125 5.961108 2 S s
7 3.792007 1 Zn s 54 -3.008174 1 Zn dxx
188 -2.047869 3 S dxx 193 -1.886262 3 S dzz
191 -1.871231 3 S dyy 151 -1.719008 2 S dxx
154 -1.591630 2 S dyy 169 -1.593569 3 S s
Vector 94 Occ=0.000000D+00 E= 1.438660D+00
MO Center= -7.4D-01, 2.2D-01, 3.3D-07, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.455306 1 Zn fxzz 140 -1.288142 2 S py
137 1.135534 2 S py 125 1.089725 2 S s
162 0.997486 3 S s 132 -0.990722 2 S s
143 0.950890 2 S py 177 0.801303 3 S py
174 -0.761126 3 S py 24 -0.715225 1 Zn px
Vector 95 Occ=0.000000D+00 E= 1.453498D+00
MO Center= -2.6D-01, 2.2D-01, -2.5D-07, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.690192 1 Zn fxyz 141 1.360201 2 S pz
138 -1.189408 2 S pz 178 -1.168389 3 S pz
144 -1.049961 2 S pz 175 1.049068 3 S pz
181 0.926570 3 S pz 135 0.577344 2 S pz
172 -0.500319 3 S pz 82 -0.467305 1 Zn fxxz
Vector 96 Occ=0.000000D+00 E= 1.517181D+00
MO Center= 1.6D-01, 1.8D-01, 3.3D-07, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.357436 1 Zn s 5 2.506527 1 Zn s
7 -2.228001 1 Zn s 54 1.863007 1 Zn dxx
162 -1.646358 3 S s 57 1.624086 1 Zn dyy
59 1.630733 1 Zn dzz 3 1.452525 1 Zn s
169 1.379404 3 S s 142 -1.200893 2 S px
Vector 97 Occ=0.000000D+00 E= 1.552520D+00
MO Center= 1.0D+00, 2.3D-01, -2.3D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.772213 1 Zn s 5 2.523586 1 Zn s
48 1.951755 1 Zn dxx 54 1.840129 1 Zn dxx
7 -1.802680 1 Zn s 3 1.753682 1 Zn s
177 1.648949 3 S py 59 1.611111 1 Zn dzz
57 1.602580 1 Zn dyy 174 -1.393317 3 S py
Vector 98 Occ=0.000000D+00 E= 1.576838D+00
MO Center= 5.9D-01, 1.6D-01, -1.7D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.620082 1 Zn fxxz 178 -1.369908 3 S pz
175 1.149063 3 S pz 181 1.088282 3 S pz
141 -0.851364 2 S pz 144 0.717696 2 S pz
138 0.700662 2 S pz 172 -0.699055 3 S pz
135 -0.488443 2 S pz 89 -0.479029 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.598442D+00
MO Center= 1.8D-01, -6.5D-02, -1.2D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.197136 1 Zn s 5 11.049529 1 Zn s
7 -8.756118 1 Zn s 54 8.051605 1 Zn dxx
57 7.197574 1 Zn dyy 59 7.186195 1 Zn dzz
3 6.659560 1 Zn s 48 5.183246 1 Zn dxx
51 4.991198 1 Zn dyy 53 4.981936 1 Zn dzz
Vector 100 Occ=0.000000D+00 E= 1.805392D+00
MO Center= -7.9D-01, 2.2D-01, 3.1D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.143880 1 Zn s 48 1.876203 1 Zn dxx
139 -1.740233 2 S px 7 1.453905 1 Zn s
169 -1.429394 3 S s 54 1.309191 1 Zn dxx
176 1.226078 3 S px 81 1.147225 1 Zn fxxy
3 1.083688 1 Zn s 136 1.029682 2 S px
Vector 101 Occ=0.000000D+00 E= 1.832472D+00
MO Center= -2.2D+00, 2.9D-01, -2.9D-07, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.868965 2 S dyz 155 -1.194129 2 S dyz
84 -0.496682 1 Zn fxyz 147 0.353289 2 S dxz
153 -0.224640 2 S dxz 58 0.141602 1 Zn dyz
181 -0.093703 3 S pz 186 -0.082305 3 S dyz
87 0.077058 1 Zn fyyz 82 -0.072979 1 Zn fxxz
Vector 102 Occ=0.000000D+00 E= 1.833860D+00
MO Center= -2.2D+00, 2.8D-01, -7.9D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 -0.936941 2 S dzz 148 0.898377 2 S dyy
156 0.766677 2 S dzz 7 -0.461987 1 Zn s
154 -0.404068 2 S dyy 162 -0.401139 3 S s
83 -0.378746 1 Zn fxyy 146 0.331285 2 S dxy
139 0.315721 2 S px 125 -0.306152 2 S s
Vector 103 Occ=0.000000D+00 E= 1.891055D+00
MO Center= 8.4D-01, 7.8D-02, 9.9D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.316146 1 Zn px 132 1.824226 2 S s
176 -1.672046 3 S px 85 1.633995 1 Zn fxzz
83 1.499211 1 Zn fxyy 169 -1.489424 3 S s
125 1.116425 2 S s 48 -0.959129 1 Zn dxx
15 -0.934273 1 Zn px 173 0.881562 3 S px
Vector 104 Occ=0.000000D+00 E= 1.906875D+00
MO Center= 2.2D+00, 2.7D-01, -1.6D-07, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.876636 3 S dyz 192 -1.193283 3 S dyz
84 0.445138 1 Zn fxyz 184 -0.339466 3 S dxz
190 0.212505 3 S dxz 58 0.151408 1 Zn dyz
149 0.103120 2 S dyz 87 0.085624 1 Zn fyyz
82 -0.081360 1 Zn fxxz 155 -0.075851 2 S dyz
Vector 105 Occ=0.000000D+00 E= 1.909855D+00
MO Center= 2.1D+00, 2.6D-01, 1.0D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.924783 3 S dzz 185 0.890990 3 S dyy
191 -0.710038 3 S dyy 24 -0.693809 1 Zn px
125 -0.654822 2 S s 85 -0.583096 1 Zn fxzz
132 -0.503036 2 S s 169 0.460511 3 S s
193 0.451687 3 S dzz 183 -0.428234 3 S dxy
Vector 106 Occ=0.000000D+00 E= 1.995142D+00
MO Center= -2.0D+00, 2.5D-01, 8.2D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.814602 2 S dxz 153 -1.468827 2 S dxz
82 0.786894 1 Zn fxxz 56 -0.499190 1 Zn dxz
149 -0.341195 2 S dyz 89 -0.336670 1 Zn fzzz
84 -0.325724 1 Zn fxyz 87 -0.302999 1 Zn fyyz
144 -0.297124 2 S pz 155 0.274226 2 S dyz
Vector 107 Occ=0.000000D+00 E= 2.003615D+00
MO Center= -2.0D+00, 2.4D-01, -8.5D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.379304 3 S s 146 1.705370 2 S dxy
152 -1.460816 2 S dxy 24 -1.292857 1 Zn px
54 -1.243946 1 Zn dxx 132 -1.063210 2 S s
7 0.951271 1 Zn s 125 0.921467 2 S s
169 0.739383 3 S s 179 -0.673710 3 S px
Vector 108 Occ=0.000000D+00 E= 2.050965D+00
MO Center= 2.0D+00, 2.5D-01, 5.9D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.843230 3 S dxz 190 -1.549160 3 S dxz
82 -0.617056 1 Zn fxxz 56 -0.539153 1 Zn dxz
50 -0.429234 1 Zn dxz 84 -0.425595 1 Zn fxyz
181 0.348697 3 S pz 186 0.338294 3 S dyz
32 0.308409 1 Zn dxz 38 -0.296171 1 Zn dxz
Vector 109 Occ=0.000000D+00 E= 2.070479D+00
MO Center= 2.0D+00, 2.2D-01, -8.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.999077 2 S s 183 -1.747256 3 S dxy
189 1.547237 3 S dxy 54 -1.022023 1 Zn dxx
24 0.991126 1 Zn px 169 -0.869034 3 S s
7 0.862746 1 Zn s 37 0.786731 1 Zn dxy
162 0.740366 3 S s 31 -0.715952 1 Zn dxy
Vector 110 Occ=0.000000D+00 E= 2.089749D+00
MO Center= 2.4D-02, -7.3D-02, -7.3D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.676722 1 Zn dyz 34 -3.925250 1 Zn dyz
52 2.376115 1 Zn dyz 109 1.507443 1 Zn gxxyz
116 1.507789 1 Zn gyyyz 118 1.509171 1 Zn gyzzz
46 -1.369698 1 Zn dyz 58 -0.799077 1 Zn dyz
94 0.213203 1 Zn gxxyz 101 0.213351 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.089995D+00
MO Center= 2.9D-02, -7.2D-02, 8.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.409531 1 Zn dyy 41 -2.260299 1 Zn dzz
33 -2.020432 1 Zn dyy 35 1.899254 1 Zn dzz
51 1.202043 1 Zn dyy 53 -1.171866 1 Zn dzz
110 -0.773384 1 Zn gxxzz 115 0.776050 1 Zn gyyyy
108 0.731847 1 Zn gxxyy 119 -0.730157 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.157160D+00
MO Center= 2.2D-02, -1.0D-01, 8.1D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.855167 1 Zn dxz 32 -4.121995 1 Zn dxz
50 2.758338 1 Zn dxz 112 1.557600 1 Zn gxyyz
114 1.560894 1 Zn gxzzz 107 1.545367 1 Zn gxxxz
44 -1.425025 1 Zn dxz 56 -1.166787 1 Zn dxz
153 0.241977 2 S dxz 92 0.223538 1 Zn gxxxz
Vector 113 Occ=0.000000D+00 E= 2.191238D+00
MO Center= 8.3D-03, 2.9D-02, -7.1D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.759628 1 Zn dxy 31 -4.072798 1 Zn dxy
49 3.003905 1 Zn dxy 24 -2.966019 1 Zn px
169 2.504539 3 S s 132 -2.115858 2 S s
55 -1.576019 1 Zn dxy 111 1.523577 1 Zn gxyyy
113 1.526714 1 Zn gxyzz 106 1.503167 1 Zn gxxxy
Vector 114 Occ=0.000000D+00 E= 2.233362D+00
MO Center= -2.5D-01, 7.6D-02, -1.0D-08, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.764899 1 Zn dxx 5 -2.744475 1 Zn s
4 -2.648294 1 Zn s 139 -1.926019 2 S px
176 1.707831 3 S px 162 -1.553509 3 S s
36 1.521587 1 Zn dxx 35 1.492094 1 Zn dzz
125 -1.476975 2 S s 151 -1.481718 2 S dxx
Vector 115 Occ=0.000000D+00 E= 2.336333D+00
MO Center= -1.6D-01, 1.5D-01, 2.5D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.145493 2 S s 15 2.016295 1 Zn px
85 -1.810471 1 Zn fxzz 83 -1.613133 1 Zn fxyy
162 -1.528313 3 S s 18 1.499276 1 Zn px
176 1.485673 3 S px 188 -1.222862 3 S dxx
142 0.986173 2 S px 124 -0.978321 2 S s
Vector 116 Occ=0.000000D+00 E= 2.439897D+00
MO Center= 5.1D-01, -3.1D-02, 1.1D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -3.170267 3 S s 54 2.904422 1 Zn dxx
36 -2.566958 1 Zn dxx 30 2.183221 1 Zn dxx
125 -2.170519 2 S s 7 1.984475 1 Zn s
169 -1.548160 3 S s 48 -1.404553 1 Zn dxx
41 1.257590 1 Zn dzz 132 -1.183589 2 S s
Vector 117 Occ=0.000000D+00 E= 3.569159D+00
MO Center= -1.2D+00, 2.7D-01, 4.0D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.904817 2 S s 124 6.759848 2 S s
161 -3.702932 3 S s 151 -3.180306 2 S dxx
154 -3.135658 2 S dyy 156 -3.128374 2 S dzz
162 -3.030698 3 S s 123 -2.745294 2 S s
150 -2.484770 2 S dzz 145 -2.471858 2 S dxx
Vector 118 Occ=0.000000D+00 E= 3.654828D+00
MO Center= 1.1D+00, 2.6D-01, 1.5D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.968110 3 S s 161 6.476438 3 S s
125 4.989377 2 S s 7 4.010618 1 Zn s
124 3.527636 2 S s 188 -3.365398 3 S dxx
191 -3.267956 3 S dyy 193 -3.277248 3 S dzz
160 -2.754195 3 S s 185 -2.471053 3 S dyy
Vector 119 Occ=0.000000D+00 E= 3.741128D+00
MO Center= 2.4D-02, -9.4D-02, -2.0D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.463681 1 Zn fxxz 77 1.417266 1 Zn fyyz
79 1.411169 1 Zn fzzz 14 -1.220813 1 Zn pz
87 -0.936168 1 Zn fyyz 89 -0.934808 1 Zn fzzz
82 -0.919828 1 Zn fxxz 17 0.539664 1 Zn pz
26 -0.495085 1 Zn pz 23 -0.398620 1 Zn pz
Vector 120 Occ=0.000000D+00 E= 3.754672D+00
MO Center= 4.0D-02, -9.8D-02, 1.6D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.203825 3 S s 7 1.955179 1 Zn s
125 1.943213 2 S s 71 -1.413071 1 Zn fxxy
76 -1.389424 1 Zn fyyy 78 -1.383848 1 Zn fyzz
13 1.173742 1 Zn py 161 1.093559 3 S s
54 -1.065581 1 Zn dxx 81 0.998380 1 Zn fxxy
Vector 121 Occ=0.000000D+00 E= 3.903632D+00
MO Center= 9.0D-02, -8.0D-02, -7.1D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.526726 1 Zn px 75 -1.504865 1 Zn fxzz
73 -1.486223 1 Zn fxyy 70 -1.309399 1 Zn fxxx
12 1.169541 1 Zn px 132 1.171766 2 S s
161 -1.143233 3 S s 80 1.095554 1 Zn fxxx
169 -0.962254 3 S s 83 0.939832 1 Zn fxyy
Vector 122 Occ=0.000000D+00 E= 4.202753D+00
MO Center= 1.1D-02, -1.0D-01, 2.2D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.350661 1 Zn s 3 14.586022 1 Zn s
48 11.160532 1 Zn dxx 51 10.989471 1 Zn dyy
53 10.982641 1 Zn dzz 6 -10.496882 1 Zn s
5 9.332158 1 Zn s 7 -6.609892 1 Zn s
54 6.399555 1 Zn dxx 57 6.187773 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.666912D+00
MO Center= 2.4D-02, -9.2D-02, -6.6D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.853202 1 Zn fyyz 87 -1.574312 1 Zn fyyz
79 -0.925328 1 Zn fzzz 89 0.515257 1 Zn fzzz
67 0.159408 1 Zn fyyz 72 -0.083002 1 Zn fxxz
74 -0.076766 1 Zn fxyz 69 -0.051853 1 Zn fzzz
82 0.050114 1 Zn fxxz 84 0.042539 1 Zn fxyz
Vector 124 Occ=0.000000D+00 E= 4.666944D+00
MO Center= 2.4D-02, -9.2D-02, -5.9D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.823526 1 Zn fyzz 88 -1.557900 1 Zn fyzz
76 -0.955844 1 Zn fyyy 86 0.532192 1 Zn fyyy
68 0.157868 1 Zn fyzz 71 0.055300 1 Zn fxxy
66 -0.053442 1 Zn fyyy 73 0.041512 1 Zn fxyy
19 -0.039688 1 Zn py 75 -0.037035 1 Zn fxzz
Vector 125 Occ=0.000000D+00 E= 4.684078D+00
MO Center= 2.3D-02, -8.5D-02, -1.0D-08, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.636929 1 Zn fxyz 84 -2.605438 1 Zn fxyz
64 0.260116 1 Zn fxyz 153 -0.095430 2 S dxz
56 -0.093219 1 Zn dxz 190 -0.090677 3 S dxz
72 -0.086703 1 Zn fxxz 77 0.067549 1 Zn fyyz
192 0.053161 3 S dyz 82 0.046697 1 Zn fxxz
Vector 126 Occ=0.000000D+00 E= 4.685618D+00
MO Center= 2.4D-02, -8.4D-02, -5.0D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.395032 1 Zn fxyy 75 -2.240530 1 Zn fxzz
83 -1.328143 1 Zn fxyy 85 1.281548 1 Zn fxzz
24 -0.232968 1 Zn px 169 0.178110 3 S s
132 -0.163703 2 S s 125 -0.155798 2 S s
55 -0.148792 1 Zn dxy 63 0.134450 1 Zn fxyy
Vector 127 Occ=0.000000D+00 E= 4.770795D+00
MO Center= 2.7D-02, -9.0D-02, 7.5D-08, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.951521 1 Zn fxxz 82 -1.748325 1 Zn fxxz
79 -0.785006 1 Zn fzzz 77 -0.676449 1 Zn fyyz
89 0.548241 1 Zn fzzz 87 0.482203 1 Zn fyyz
190 -0.250681 3 S dxz 153 0.212097 2 S dxz
62 0.168013 1 Zn fxxz 74 0.139448 1 Zn fxyz
Vector 128 Occ=0.000000D+00 E= 4.841060D+00
MO Center= 2.3D-02, -3.6D-02, -7.3D-08, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.004292 1 Zn fxxy 81 -1.922781 1 Zn fxxy
48 -1.129153 1 Zn dxx 78 -0.794504 1 Zn fyzz
76 -0.723707 1 Zn fyyy 88 0.625598 1 Zn fyzz
86 0.579402 1 Zn fyyy 3 -0.534243 1 Zn s
6 0.514510 1 Zn s 4 -0.495550 1 Zn s
Vector 129 Occ=0.000000D+00 E= 5.031018D+00
MO Center= 3.0D-02, -1.1D-01, 4.6D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.939619 1 Zn fxzz 75 1.835896 1 Zn fxzz
83 -1.779415 1 Zn fxyy 73 1.638811 1 Zn fxyy
70 -1.408621 1 Zn fxxx 15 1.034622 1 Zn px
162 -0.891655 3 S s 24 -0.819158 1 Zn px
169 0.722306 3 S s 18 0.691664 1 Zn px
Vector 130 Occ=0.000000D+00 E= 5.996968D+00
MO Center= 2.4D-02, -8.7D-02, 2.5D-09, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.297762 1 Zn dyz 40 -3.940358 1 Zn dyz
116 -3.395470 1 Zn gyyyz 109 -3.376855 1 Zn gxxyz
118 -3.392479 1 Zn gyzzz 46 1.674589 1 Zn dyz
52 -1.357313 1 Zn dyz 58 0.408543 1 Zn dyz
94 -0.065689 1 Zn gxxyz 103 -0.062778 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.997192D+00
MO Center= 2.4D-02, -8.6D-02, 3.6D-09, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.689922 1 Zn dyy 35 -2.607151 1 Zn dzz
39 -2.007449 1 Zn dyy 41 1.932634 1 Zn dzz
115 -1.729147 1 Zn gyyyy 110 1.703255 1 Zn gxxzz
108 -1.673121 1 Zn gxxyy 119 1.664080 1 Zn gzzzz
45 0.855301 1 Zn dyy 47 -0.819110 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.050447D+00
MO Center= 2.3D-02, -9.6D-02, 1.6D-07, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.491154 1 Zn dxz 38 -4.133501 1 Zn dxz
112 -3.487804 1 Zn gxyyz 114 -3.490324 1 Zn gxzzz
107 -3.415887 1 Zn gxxxz 44 1.743281 1 Zn dxz
50 -1.579310 1 Zn dxz 56 0.616475 1 Zn dxz
181 -0.090374 3 S pz 144 0.087666 2 S pz
Vector 133 Occ=0.000000D+00 E= 6.070170D+00
MO Center= 2.2D-02, -7.1D-02, -1.4D-07, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.575221 1 Zn dxy 37 -4.217858 1 Zn dxy
111 -3.528087 1 Zn gxyyy 113 -3.531047 1 Zn gxyzz
106 -3.427595 1 Zn gxxxy 43 1.772835 1 Zn dxy
49 -1.698850 1 Zn dxy 24 1.228445 1 Zn px
169 -1.024151 3 S s 132 0.920239 2 S s
Vector 134 Occ=0.000000D+00 E= 6.202129D+00
MO Center= 2.3D-02, -1.2D-01, 6.4D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.547398 1 Zn dxx 36 -2.826430 1 Zn dxx
105 -2.136283 1 Zn gxxxx 117 2.020126 1 Zn gyyzz
35 -1.866714 1 Zn dzz 33 -1.718052 1 Zn dyy
54 1.646765 1 Zn dxx 48 -1.448122 1 Zn dxx
108 -1.410100 1 Zn gxxyy 41 1.392005 1 Zn dzz
Vector 135 Occ=0.000000D+00 E= 7.083054D+00
MO Center= 2.4D-02, -9.1D-02, 5.0D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.930138 1 Zn gyyzz 115 -0.826502 1 Zn gyyyy
119 -0.733317 1 Zn gzzzz 102 -0.717676 1 Zn gyyzz
4 -0.460831 1 Zn s 108 0.367150 1 Zn gxxyy
110 -0.203803 1 Zn gxxzz 113 -0.170855 1 Zn gxyzz
48 -0.167880 1 Zn dxx 51 -0.166446 1 Zn dyy
Vector 136 Occ=0.000000D+00 E= 7.083079D+00
MO Center= 2.4D-02, -9.1D-02, 5.2D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.338841 1 Zn gyyyz 118 -3.150784 1 Zn gyzzz
109 -0.576328 1 Zn gxxyz 101 -0.514201 1 Zn gyyyz
103 0.484488 1 Zn gyzzz 112 -0.192635 1 Zn gxyyz
94 0.088297 1 Zn gxxyz 114 0.050652 1 Zn gxzzz
97 0.029638 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.085546D+00
MO Center= 2.4D-02, -9.1D-02, 9.2D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.121739 1 Zn gxyyz 114 -2.039488 1 Zn gxzzz
97 -1.096541 1 Zn gxyyz 107 -0.342168 1 Zn gxxxz
99 0.313080 1 Zn gxzzz 118 -0.100291 1 Zn gyzzz
116 0.078506 1 Zn gyyyz 109 0.066812 1 Zn gxxyz
92 0.051905 1 Zn gxxxz
Vector 138 Occ=0.000000D+00 E= 7.085570D+00
MO Center= 2.4D-02, -9.1D-02, 7.3D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.717005 1 Zn gxyzz 111 -2.467970 1 Zn gxyyy
98 -1.032853 1 Zn gxyzz 96 0.380417 1 Zn gxyyy
106 0.235971 1 Zn gxxxy 117 0.129559 1 Zn gyyzz
91 -0.035595 1 Zn gxxxy
Vector 139 Occ=0.000000D+00 E= 7.087789D+00
MO Center= 2.5D-02, -9.1D-02, 5.5D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.938427 1 Zn gxxyy 110 -3.402366 1 Zn gxxzz
119 0.630269 1 Zn gzzzz 93 -0.611137 1 Zn gxxyy
115 -0.584708 1 Zn gyyyy 95 0.516626 1 Zn gxxzz
117 -0.456453 1 Zn gyyzz 113 0.106332 1 Zn gxyzz
104 -0.100756 1 Zn gzzzz 105 -0.098182 1 Zn gxxxx
Vector 140 Occ=0.000000D+00 E= 7.087797D+00
MO Center= 2.5D-02, -9.1D-02, -5.0D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.361687 1 Zn gxxyz 118 -1.471307 1 Zn gyzzz
94 -1.131061 1 Zn gxxyz 116 -0.966430 1 Zn gyyyz
103 0.227831 1 Zn gyzzz 101 0.150155 1 Zn gyyyz
107 -0.138942 1 Zn gxxxz 114 0.138839 1 Zn gxzzz
Vector 141 Occ=0.000000D+00 E= 7.096155D+00
MO Center= 2.5D-02, -9.1D-02, -1.2D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.517851 1 Zn gxxxz 114 -2.763226 1 Zn gxzzz
112 -1.871060 1 Zn gxyyz 92 -0.528330 1 Zn gxxxz
99 0.436180 1 Zn gxzzz 109 0.305115 1 Zn gxxyz
97 0.299175 1 Zn gxyyz 32 -0.108606 1 Zn dxz
38 0.091423 1 Zn dxz 190 0.064448 3 S dxz
Vector 142 Occ=0.000000D+00 E= 7.103561D+00
MO Center= 2.5D-02, -9.1D-02, 6.6D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.552774 1 Zn gxxxy 113 -2.982478 1 Zn gxyzz
111 -2.366976 1 Zn gxyyy 91 -0.526654 1 Zn gxxxy
98 0.474961 1 Zn gxyzz 96 0.380590 1 Zn gxyyy
108 0.203185 1 Zn gxxyy 31 -0.167508 1 Zn dxy
85 -0.152659 1 Zn fxzz 37 0.142845 1 Zn dxy
Vector 143 Occ=0.000000D+00 E= 7.145172D+00
MO Center= 2.4D-02, -9.1D-02, -3.4D-09, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.399554 1 Zn gxxzz 108 2.770505 1 Zn gxxyy
105 -1.330643 1 Zn gxxxx 117 -0.752204 1 Zn gyyzz
48 -0.599199 1 Zn dxx 95 -0.556357 1 Zn gxxzz
5 0.469673 1 Zn s 93 -0.461231 1 Zn gxxyy
119 -0.433516 1 Zn gzzzz 3 0.405834 1 Zn s
Vector 144 Occ=0.000000D+00 E= 8.066252D+00
MO Center= 2.4D-02, -1.1D-01, 7.8D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.498042 1 Zn s 3 27.420597 1 Zn s
6 -24.415913 1 Zn s 48 20.133896 1 Zn dxx
51 19.853587 1 Zn dyy 53 19.841977 1 Zn dzz
108 -17.428991 1 Zn gxxyy 110 -17.438335 1 Zn gxxzz
117 -17.493918 1 Zn gyyzz 39 -11.915646 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.198706D+01
MO Center= -1.9D+00, 2.9D-01, -8.8D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.915439 2 S s 125 3.577950 2 S s
122 -3.045519 2 S s 145 -2.309570 2 S dxx
148 -2.304099 2 S dyy 150 -2.304473 2 S dzz
123 1.697605 2 S s 154 -1.698295 2 S dyy
156 -1.697961 2 S dzz 151 -1.683101 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.206123D+01
MO Center= 1.8D+00, 2.7D-01, 1.3D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.891282 3 S s 162 4.008403 3 S s
159 -3.044971 3 S s 182 -2.330657 3 S dxx
185 -2.328009 3 S dyy 187 -2.325242 3 S dzz
188 -1.770769 3 S dxx 191 -1.771843 3 S dyy
193 -1.774971 3 S dzz 125 1.703709 2 S s
Vector 147 Occ=0.000000D+00 E= 1.542536D+01
MO Center= 2.3D-02, -1.4D-01, -1.8D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.954154 1 Zn gxxyz 116 2.954954 1 Zn gyyyz
118 2.954696 1 Zn gyzzz 40 2.657658 1 Zn dyz
94 -1.833744 1 Zn gxxyz 101 -1.837598 1 Zn gyyyz
103 -1.836691 1 Zn gyzzz 14 1.775473 1 Zn pz
23 1.510773 1 Zn pz 34 -1.473569 1 Zn dyz
Vector 148 Occ=0.000000D+00 E= 1.542551D+01
MO Center= 2.4D-02, -1.3D-01, -7.8D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.693247 1 Zn py 115 1.523886 1 Zn gyyyy
108 1.495195 1 Zn gxxyy 110 -1.460006 1 Zn gxxzz
22 1.441276 1 Zn py 119 -1.431955 1 Zn gzzzz
39 1.365879 1 Zn dyy 41 -1.292970 1 Zn dzz
76 -1.177162 1 Zn fyyy 78 -1.166971 1 Zn fyzz
Vector 149 Occ=0.000000D+00 E= 1.546355D+01
MO Center= -8.7D-02, -8.3D-02, -1.6D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.865369 1 Zn pz 23 4.148129 1 Zn pz
72 -3.372930 1 Zn fxxz 77 -3.364187 1 Zn fyyz
79 -3.363935 1 Zn fzzz 107 2.848361 1 Zn gxxxz
112 2.846796 1 Zn gxyyz 114 2.846566 1 Zn gxzzz
38 2.627405 1 Zn dxz 17 2.513552 1 Zn pz
Vector 150 Occ=0.000000D+00 E= 1.547036D+01
MO Center= 1.4D-01, -5.4D-02, -4.2D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.476750 1 Zn pz 23 11.490831 1 Zn pz
72 -9.371259 1 Zn fxxz 77 -9.314422 1 Zn fyyz
79 -9.310440 1 Zn fzzz 17 6.959145 1 Zn pz
82 -6.090295 1 Zn fxxz 87 -6.105834 1 Zn fyyz
89 -6.107223 1 Zn fzzz 20 4.828540 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.547400D+01
MO Center= -1.4D-01, -9.3D-02, 4.2D-07, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 11.224245 1 Zn py 22 9.577195 1 Zn py
71 -7.790983 1 Zn fxxy 76 -7.764554 1 Zn fyyy
78 -7.762869 1 Zn fyzz 16 5.794518 1 Zn py
81 -5.069066 1 Zn fxxy 86 -5.080467 1 Zn fyyy
88 -5.081148 1 Zn fyzz 19 4.008164 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547792D+01
MO Center= 1.9D-01, -1.1D-01, 3.5D-07, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 8.651166 1 Zn py 22 7.381053 1 Zn py
71 -6.013140 1 Zn fxxy 76 -5.982467 1 Zn fyyy
78 -5.979557 1 Zn fyzz 16 4.465570 1 Zn py
81 -3.906229 1 Zn fxxy 86 -3.915837 1 Zn fyyy
88 -3.916901 1 Zn fyzz 19 3.089906 1 Zn py
Vector 153 Occ=0.000000D+00 E= 1.556120D+01
MO Center= -7.3D-02, -2.2D-02, -5.0D-08, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.133238 1 Zn px 21 3.553107 1 Zn px
73 -2.922412 1 Zn fxyy 75 -2.893141 1 Zn fxzz
70 -2.859665 1 Zn fxxx 13 2.138468 1 Zn py
15 2.110543 1 Zn px 117 -2.029914 1 Zn gyyzz
80 -1.852096 1 Zn fxxx 85 -1.845356 1 Zn fxzz
Vector 154 Occ=0.000000D+00 E= 1.556517D+01
MO Center= 1.0D-01, -5.8D-02, 4.2D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 13.581235 1 Zn px 21 11.657098 1 Zn px
73 -9.573844 1 Zn fxyy 75 -9.576172 1 Zn fxzz
70 -9.366395 1 Zn fxxx 15 6.955591 1 Zn px
80 -6.109896 1 Zn fxxx 83 -6.041385 1 Zn fxyy
85 -6.041985 1 Zn fxzz 18 4.748013 1 Zn px
Vector 155 Occ=0.000000D+00 E= 1.560796D+01
MO Center= 2.4D-02, -9.1D-02, 5.0D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.625528 1 Zn fyyz 77 -1.494264 1 Zn fyyz
69 -0.849133 1 Zn fzzz 87 0.630701 1 Zn fyyz
79 0.507775 1 Zn fzzz 89 -0.189978 1 Zn fzzz
64 -0.092800 1 Zn fxyz 62 -0.073153 1 Zn fxxz
72 0.060842 1 Zn fxxz 74 0.053547 1 Zn fxyz
Vector 156 Occ=0.000000D+00 E= 1.560797D+01
MO Center= 2.4D-02, -9.1D-02, 3.5D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.595363 1 Zn fyzz 78 -1.529016 1 Zn fyzz
66 -0.880048 1 Zn fyyy 88 0.590978 1 Zn fyzz
76 0.473470 1 Zn fyyy 86 -0.229902 1 Zn fyyy
71 -0.054751 1 Zn fxxy 63 0.051384 1 Zn fxyy
13 0.047356 1 Zn py 65 -0.046379 1 Zn fxzz
Vector 157 Occ=0.000000D+00 E= 1.561774D+01
MO Center= 2.5D-02, -9.5D-02, 9.8D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.253912 1 Zn fxyz 74 -2.460274 1 Zn fxyz
84 1.021397 1 Zn fxyz 38 0.095757 1 Zn dxz
112 0.095041 1 Zn gxyyz 107 0.093154 1 Zn gxxxz
114 0.091522 1 Zn gxzzz 62 -0.090014 1 Zn fxxz
67 0.075658 1 Zn fyyz 77 -0.063719 1 Zn fyyz
Vector 158 Occ=0.000000D+00 E= 1.561840D+01
MO Center= 2.4D-02, -9.5D-02, 6.3D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.196572 1 Zn fxyy 65 -2.055460 1 Zn fxzz
75 1.253645 1 Zn fxzz 73 -1.206413 1 Zn fxyy
83 0.561864 1 Zn fxyy 85 -0.460769 1 Zn fxzz
37 0.091013 1 Zn dxy 70 0.088315 1 Zn fxxx
106 0.087859 1 Zn gxxxy 111 0.087852 1 Zn gxyyy
Vector 159 Occ=0.000000D+00 E= 1.564589D+01
MO Center= 4.4D-02, -8.8D-02, 4.9D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.678976 1 Zn gxxyy 110 7.698514 1 Zn gxxzz
117 7.653003 1 Zn gyyzz 6 7.275925 1 Zn s
4 -4.903254 1 Zn s 30 -3.945794 1 Zn dxx
33 -3.916773 1 Zn dyy 35 -3.927928 1 Zn dzz
105 3.863599 1 Zn gxxxx 115 3.817310 1 Zn gyyyy
Vector 160 Occ=0.000000D+00 E= 1.565899D+01
MO Center= 2.3D-02, -9.0D-02, -1.2D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.706226 1 Zn fxxz 72 -1.273496 1 Zn fxxz
82 0.891086 1 Zn fxxz 79 0.726324 1 Zn fzzz
69 -0.681294 1 Zn fzzz 77 0.668467 1 Zn fyyz
67 -0.583018 1 Zn fyyz 14 -0.441067 1 Zn pz
23 -0.393399 1 Zn pz 17 -0.214898 1 Zn pz
Vector 161 Occ=0.000000D+00 E= 1.570838D+01
MO Center= 2.4D-02, -1.3D-01, 1.1D-08, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.550970 1 Zn fxxy 71 -1.775926 1 Zn fxxy
108 1.031614 1 Zn gxxyy 110 0.964241 1 Zn gxxzz
105 0.933951 1 Zn gxxxx 30 -0.852533 1 Zn dxx
36 0.754591 1 Zn dxx 68 -0.694236 1 Zn fyzz
66 -0.638239 1 Zn fyyy 81 0.588185 1 Zn fxxy
Vector 162 Occ=0.000000D+00 E= 1.579991D+01
MO Center= 2.0D-02, -8.7D-02, -2.0D-09, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.258612 1 Zn px 70 -2.177235 1 Zn fxxx
65 -1.790897 1 Zn fxzz 21 1.751949 1 Zn px
85 -1.697820 1 Zn fxzz 83 -1.634738 1 Zn fxyy
63 -1.618448 1 Zn fxyy 15 1.450525 1 Zn px
60 1.014295 1 Zn fxxx 18 0.983659 1 Zn px
Vector 163 Occ=0.000000D+00 E= 1.700716D+01
MO Center= -2.2D+00, 2.9D-01, 4.8D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.352152 2 S py 127 -1.189354 2 S py
137 -0.934775 2 S py 140 0.581103 2 S py
143 -0.410232 2 S py 134 0.245236 2 S py
129 0.214124 2 S px 126 -0.188292 2 S px
136 -0.148098 2 S px 167 -0.146586 3 S py
Vector 164 Occ=0.000000D+00 E= 1.701213D+01
MO Center= -2.1D+00, 2.9D-01, -5.1D-08, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.353213 2 S pz 128 -1.190292 2 S pz
138 -0.935057 2 S pz 141 0.580014 2 S pz
144 -0.405357 2 S pz 168 -0.253684 3 S pz
135 0.244557 2 S pz 165 0.223984 3 S pz
175 0.171415 3 S pz 178 -0.098673 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.707008D+01
MO Center= 2.1D+00, 2.8D-01, -3.6D-09, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.353829 3 S pz 165 -1.190269 3 S pz
175 -0.938677 3 S pz 178 0.587146 3 S pz
181 -0.416726 3 S pz 172 0.263133 3 S pz
131 0.255127 2 S pz 128 -0.223477 2 S pz
138 -0.180636 2 S pz 72 0.140560 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707648D+01
MO Center= 2.2D+00, 2.8D-01, 6.0D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.351454 3 S py 164 -1.188743 3 S py
174 -0.937165 3 S py 177 0.585451 3 S py
180 -0.415706 3 S py 171 0.253857 3 S py
166 -0.215931 3 S px 163 0.189959 3 S px
173 0.149662 3 S px 130 0.133626 2 S py
Vector 167 Occ=0.000000D+00 E= 1.723760D+01
MO Center= -1.5D+00, 2.8D-01, 5.8D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.257319 2 S px 126 -1.088142 2 S px
136 -0.965160 2 S px 139 0.789637 2 S px
12 0.665273 1 Zn px 169 0.642965 3 S s
4 0.622807 1 Zn s 24 -0.617296 1 Zn px
166 0.581653 3 S px 15 0.554568 1 Zn px
Vector 168 Occ=0.000000D+00 E= 1.733248D+01
MO Center= 1.4D+00, 2.7D-01, 3.8D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.259117 3 S px 163 -1.085770 3 S px
4 -1.002079 1 Zn s 173 -0.992064 3 S px
176 0.893573 3 S px 7 0.884610 1 Zn s
162 -0.667008 3 S s 5 -0.603938 1 Zn s
129 -0.574004 2 S px 126 0.493407 2 S px
Vector 169 Occ=0.000000D+00 E= 1.935014D+01
MO Center= 2.4D-02, -9.1D-02, 1.2D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.926277 1 Zn gyyyz 103 -3.713789 1 Zn gyzzz
116 -2.136346 1 Zn gyyyz 118 2.021413 1 Zn gyzzz
94 -0.638968 1 Zn gxxyz 97 -0.397593 1 Zn gxyyz
109 0.348118 1 Zn gxxyz 112 0.216364 1 Zn gxyyz
99 0.106721 1 Zn gxzzz 114 -0.058102 1 Zn gxzzz
Vector 170 Occ=0.000000D+00 E= 1.935014D+01
MO Center= 2.4D-02, -9.1D-02, 1.1D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.728780 1 Zn gyyzz 117 -3.102418 1 Zn gyyzz
100 -1.008418 1 Zn gyyyy 104 -0.903546 1 Zn gzzzz
115 0.556213 1 Zn gyyyy 119 0.499497 1 Zn gzzzz
98 -0.361084 1 Zn gxyzz 93 0.334390 1 Zn gxxyy
95 -0.296353 1 Zn gxxzz 113 0.196534 1 Zn gxyzz
Vector 171 Occ=0.000000D+00 E= 1.935217D+01
MO Center= 2.4D-02, -9.1D-02, 2.1D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.336736 1 Zn gxyyz 112 -4.536605 1 Zn gxyyz
99 -2.465088 1 Zn gxzzz 114 1.341987 1 Zn gxzzz
92 -0.314286 1 Zn gxxxz 103 -0.188007 1 Zn gyzzz
101 0.174802 1 Zn gyyyz 107 0.171524 1 Zn gxxxz
118 0.102295 1 Zn gyzzz 116 -0.095143 1 Zn gyyyz
Vector 172 Occ=0.000000D+00 E= 1.935218D+01
MO Center= 2.4D-02, -9.1D-02, 1.7D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.948477 1 Zn gxyzz 113 -4.326110 1 Zn gxyzz
96 -2.869991 1 Zn gxyyy 111 1.561544 1 Zn gxyyy
102 0.266019 1 Zn gyyzz 91 0.220828 1 Zn gxxxy
117 -0.143922 1 Zn gyyzz 106 -0.120689 1 Zn gxxxy
104 -0.046850 1 Zn gzzzz 100 -0.043994 1 Zn gyyyy
Vector 173 Occ=0.000000D+00 E= 1.935424D+01
MO Center= 2.4D-02, -9.1D-02, 1.2D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.669155 1 Zn gxxyz 109 -4.719739 1 Zn gxxyz
103 -1.724590 1 Zn gyzzz 101 -1.163165 1 Zn gyyyz
118 0.937521 1 Zn gyzzz 116 0.631967 1 Zn gyyyz
92 -0.127155 1 Zn gxxxz 99 0.123657 1 Zn gxzzz
107 0.068991 1 Zn gxxxz 114 -0.067390 1 Zn gxzzz
Vector 174 Occ=0.000000D+00 E= 1.935429D+01
MO Center= 2.4D-02, -9.1D-02, -1.0D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.603436 1 Zn gxxyy 95 -4.046926 1 Zn gxxzz
108 -2.507059 1 Zn gxxyy 110 2.202610 1 Zn gxxzz
104 0.755256 1 Zn gzzzz 100 -0.685454 1 Zn gyyyy
102 -0.486122 1 Zn gyyzz 119 -0.410515 1 Zn gzzzz
115 0.372440 1 Zn gyyyy 117 0.264487 1 Zn gyyzz
Vector 175 Occ=0.000000D+00 E= 1.935956D+01
MO Center= 2.4D-02, -9.1D-02, -2.0D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.091204 1 Zn gxxxz 99 -3.266701 1 Zn gxzzz
97 -2.436491 1 Zn gxyyz 107 -2.240845 1 Zn gxxxz
114 1.768071 1 Zn gxzzz 112 1.315810 1 Zn gxyyz
94 0.277048 1 Zn gxxyz 109 -0.151333 1 Zn gxxyz
101 -0.047578 1 Zn gyyyz 103 -0.044620 1 Zn gyzzz
Vector 176 Occ=0.000000D+00 E= 1.936474D+01
MO Center= 2.4D-02, -9.1D-02, -7.7D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.098266 1 Zn gxxxy 98 -3.500776 1 Zn gxyzz
96 -2.915939 1 Zn gxyyy 106 -2.254119 1 Zn gxxxy
113 1.891878 1 Zn gxyzz 111 1.572993 1 Zn gxyyy
93 0.200455 1 Zn gxxyy 108 -0.104379 1 Zn gxxyy
15 -0.086751 1 Zn px 85 0.084148 1 Zn fxzz
Vector 177 Occ=0.000000D+00 E= 1.939012D+01
MO Center= 2.4D-02, -9.1D-02, -2.8D-10, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.171502 1 Zn gxxzz 93 3.543962 1 Zn gxxyy
110 -2.281254 1 Zn gxxzz 108 -1.936655 1 Zn gxxyy
90 -1.311489 1 Zn gxxxx 102 -0.972873 1 Zn gyyzz
105 0.754418 1 Zn gxxxx 104 -0.542015 1 Zn gzzzz
117 0.483712 1 Zn gyyzz 100 -0.437108 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.489116D+01
MO Center= 2.4D-02, -9.1D-02, 3.0D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.071987 1 Zn pz 72 -4.076481 1 Zn fxxz
77 -4.081709 1 Zn fyyz 79 -4.081841 1 Zn fzzz
62 -3.745042 1 Zn fxxz 67 -3.743075 1 Zn fyyz
69 -3.743034 1 Zn fzzz 23 2.946501 1 Zn pz
11 1.760963 1 Zn pz 17 1.751510 1 Zn pz
Vector 179 Occ=0.000000D+00 E= 3.489898D+01
MO Center= 2.4D-02, -9.1D-02, -3.2D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.078666 1 Zn py 71 -4.089365 1 Zn fxxy
76 -4.087622 1 Zn fyyy 78 -4.087694 1 Zn fyzz
61 -3.743114 1 Zn fxxy 66 -3.743458 1 Zn fyyy
68 -3.743438 1 Zn fyzz 22 2.955724 1 Zn py
10 1.761293 1 Zn py 16 1.755373 1 Zn py
Vector 180 Occ=0.000000D+00 E= 3.500878D+01
MO Center= 2.5D-02, -9.1D-02, -1.2D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.213464 1 Zn px 70 -4.202121 1 Zn fxxx
73 -4.170988 1 Zn fxyy 75 -4.168031 1 Zn fxzz
60 -3.750821 1 Zn fxxx 63 -3.760942 1 Zn fxyy
65 -3.761909 1 Zn fxzz 21 3.063788 1 Zn px
15 1.820927 1 Zn px 9 1.772067 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.135000D+01
MO Center= 2.4D-02, -9.1D-02, -3.9D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.590818 1 Zn dyz 34 -17.186357 1 Zn dyz
94 14.593162 1 Zn gxxyz 101 14.593366 1 Zn gyyyz
103 14.593411 1 Zn gyzzz 109 10.799950 1 Zn gxxyz
116 10.799708 1 Zn gyyyz 118 10.799672 1 Zn gyzzz
40 -9.560740 1 Zn dyz 52 0.299129 1 Zn dyz
Vector 182 Occ=0.000000D+00 E= 4.135005D+01
MO Center= 2.4D-02, -9.1D-02, 3.1D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.449889 1 Zn dyy 47 -11.134132 1 Zn dzz
33 -8.713230 1 Zn dyy 35 8.468186 1 Zn dzz
95 -7.392255 1 Zn gxxzz 100 7.396881 1 Zn gyyyy
93 7.196561 1 Zn gxxyy 104 -7.192139 1 Zn gzzzz
110 -5.468945 1 Zn gxxzz 115 5.475003 1 Zn gyyyy
Vector 183 Occ=0.000000D+00 E= 4.136728D+01
MO Center= 2.4D-02, -9.1D-02, 1.6D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.583461 1 Zn dxz 32 -17.231244 1 Zn dxz
92 14.593430 1 Zn gxxxz 97 14.595401 1 Zn gxyyz
99 14.595656 1 Zn gxzzz 107 10.824599 1 Zn gxxxz
112 10.821879 1 Zn gxyyz 114 10.821566 1 Zn gxzzz
38 -9.522104 1 Zn dxz 50 0.340407 1 Zn dxz
Vector 184 Occ=0.000000D+00 E= 4.137243D+01
MO Center= 2.4D-02, -9.1D-02, -1.4D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.578734 1 Zn dxy 31 -17.248089 1 Zn dxy
91 14.592456 1 Zn gxxxy 96 14.595261 1 Zn gxyyy
98 14.595527 1 Zn gxyzz 106 10.833598 1 Zn gxxxy
111 10.829663 1 Zn gxyyy 113 10.829333 1 Zn gxyzz
37 -9.505737 1 Zn dxy 49 0.360222 1 Zn dxy
Vector 185 Occ=0.000000D+00 E= 4.140511D+01
MO Center= 2.4D-02, -9.2D-02, 3.4D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.036159 1 Zn dxx 30 -10.004673 1 Zn dxx
90 8.411467 1 Zn gxxxx 102 -8.452122 1 Zn gyyzz
47 -6.761512 1 Zn dzz 117 -6.323092 1 Zn gyyzz
105 6.269296 1 Zn gxxxx 45 -6.223818 1 Zn dyy
36 -5.454271 1 Zn dxx 35 5.241483 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674419D+01
MO Center= 2.4D-02, -9.2D-02, 4.6D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.991916 1 Zn gxxyy 110 27.993640 1 Zn gxxzz
117 27.999790 1 Zn gyyzz 30 -21.135007 1 Zn dxx
33 -21.145224 1 Zn dyy 35 -21.148896 1 Zn dzz
93 20.633810 1 Zn gxxyy 95 20.636363 1 Zn gxxzz
102 20.636083 1 Zn gyyzz 6 17.244849 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.429827D+01
MO Center= 2.4D-02, -9.2D-02, 7.0D-11, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.953497 1 Zn s 30 -26.450985 1 Zn dxx
33 -26.396350 1 Zn dyy 35 -26.395279 1 Zn dzz
108 25.679287 1 Zn gxxyy 110 25.677995 1 Zn gxxzz
117 25.658193 1 Zn gyyzz 3 20.806066 1 Zn s
6 20.212287 1 Zn s 5 -15.793533 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942458D+02
MO Center= -1.7D+00, 2.9D-01, 3.4D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.834119 2 S s 122 -1.633885 2 S s
120 -1.461751 2 S s 124 1.103611 2 S s
125 0.815865 2 S s 123 0.808253 2 S s
158 -0.660118 3 S s 159 0.587142 3 S s
145 -0.548858 2 S dxx 148 -0.548173 2 S dyy
Vector 189 Occ=0.000000D+00 E= 1.943138D+02
MO Center= 1.7D+00, 2.8D-01, 4.6D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.834363 3 S s 159 -1.635175 3 S s
157 -1.461795 3 S s 161 1.097114 3 S s
162 0.930355 3 S s 160 0.802579 3 S s
121 0.660607 2 S s 122 -0.589773 2 S s
182 -0.554746 3 S dxx 185 -0.554246 3 S dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475158D+02
MO Center= 2.4D-02, -9.1D-02, -2.1D-13, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001185 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913716D+01
MO Center= -2.3D+00, 2.9D-01, -2.7D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654160 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910262D+01
MO Center= 2.2D+00, 2.8D-01, -6.9D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654164 3 S s 157 0.410919 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246139D+01
MO Center= 2.4D-02, -9.1D-02, -1.8D-10, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986554 1 Zn s 3 -0.044934 1 Zn s
4 0.033466 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.743956D+01
MO Center= 2.4D-02, -9.1D-02, 4.3D-09, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998885 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.743901D+01
MO Center= 2.4D-02, -9.1D-02, -4.3D-09, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998883 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.743717D+01
MO Center= 2.4D-02, -9.1D-02, 5.1D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998860 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.217824D+00
MO Center= -2.3D+00, 2.9D-01, -7.2D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590971 2 S s 122 0.521011 2 S s
121 -0.320545 2 S s 120 -0.119603 2 S s
124 0.026912 2 S s
Vector 9 Occ=1.000000D+00 E=-8.183307D+00
MO Center= 2.2D+00, 2.8D-01, -5.0D-10, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589684 3 S s 159 0.521878 3 S s
158 -0.320650 3 S s 157 -0.119633 3 S s
161 0.027089 3 S s
Vector 10 Occ=1.000000D+00 E=-6.175999D+00
MO Center= -2.3D+00, 2.9D-01, 3.1D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.695901 2 S px 126 0.372021 2 S px
130 -0.127290 2 S py 127 -0.068076 2 S py
136 0.058765 2 S px
Vector 11 Occ=1.000000D+00 E=-6.174572D+00
MO Center= -2.3D+00, 2.9D-01, 1.4D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.696488 2 S py 127 0.371341 2 S py
129 0.127414 2 S px 126 0.067904 2 S px
137 0.058248 2 S py
Vector 12 Occ=1.000000D+00 E=-6.173226D+00
MO Center= -2.3D+00, 2.9D-01, -1.7D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707930 2 S pz 128 0.377809 2 S pz
138 0.058864 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.153824D+00
MO Center= 2.2D+00, 2.8D-01, 3.4D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.693338 3 S py 164 0.371016 3 S py
166 -0.138361 3 S px 163 -0.074045 3 S px
174 0.058582 3 S py
Vector 14 Occ=1.000000D+00 E=-6.141250D+00
MO Center= 2.2D+00, 2.8D-01, -6.3D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.693487 3 S px 163 0.370958 3 S px
167 0.138409 3 S py 164 0.074031 3 S py
173 0.059011 3 S px
Vector 15 Occ=1.000000D+00 E=-6.135981D+00
MO Center= 2.2D+00, 2.8D-01, 9.7D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707587 3 S pz 165 0.378223 3 S pz
175 0.058744 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.095352D+00
MO Center= 2.3D-02, -9.2D-02, -4.2D-09, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622311 1 Zn s 4 0.315375 1 Zn s
5 -0.145755 1 Zn s 33 0.146305 1 Zn dyy
30 0.145417 1 Zn dxx 35 0.145874 1 Zn dzz
6 0.087105 1 Zn s 48 0.069575 1 Zn dxx
51 0.069251 1 Zn dyy 53 0.069243 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.487877D+00
MO Center= 2.4D-02, -9.1D-02, 5.5D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984672 1 Zn py 19 -0.026668 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.486231D+00
MO Center= 2.4D-02, -9.2D-02, -5.6D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984786 1 Zn pz 20 -0.026492 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.483280D+00
MO Center= 2.4D-02, -9.2D-02, -8.1D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985361 1 Zn px 18 -0.028091 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.144632D-01
MO Center= 1.7D+00, 2.3D-01, 3.2D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.660100 3 S s 160 -0.338578 3 S s
162 0.275518 3 S s 159 -0.209446 3 S s
30 0.191406 1 Zn dxx 124 0.159534 2 S s
158 0.096973 3 S s 35 -0.092110 1 Zn dzz
33 -0.082777 1 Zn dyy 123 -0.082909 2 S s
Vector 21 Occ=1.000000D+00 E=-8.885694D-01
MO Center= -1.7D+00, 2.6D-01, 5.5D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.648906 2 S s 123 -0.334705 2 S s
125 0.283590 2 S s 122 -0.214201 2 S s
161 -0.202941 3 S s 30 0.116088 1 Zn dxx
31 -0.111403 1 Zn dxy 160 0.102851 3 S s
121 0.098449 2 S s 151 0.077131 2 S dxx
Vector 22 Occ=1.000000D+00 E=-7.663023D-01
MO Center= 2.1D-02, -9.1D-02, -1.3D-07, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.792807 1 Zn dxy 33 0.772592 1 Zn dyy
35 -0.662565 1 Zn dzz 49 0.108533 1 Zn dxy
30 -0.105791 1 Zn dxx 51 0.097170 1 Zn dyy
53 -0.081408 1 Zn dzz 124 0.037973 2 S s
Vector 23 Occ=1.000000D+00 E=-7.660325D-01
MO Center= 2.4D-02, -9.1D-02, 1.9D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658246 1 Zn dyz 52 0.206167 1 Zn dyz
46 0.035843 1 Zn dyz 32 0.035609 1 Zn dxz
Vector 24 Occ=1.000000D+00 E=-7.654639D-01
MO Center= 2.3D-02, -9.4D-02, -5.2D-07, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.421391 1 Zn dxy 33 -0.409270 1 Zn dyy
35 0.403734 1 Zn dzz 49 0.194559 1 Zn dxy
51 -0.051401 1 Zn dyy 53 0.049551 1 Zn dzz
124 0.041574 2 S s 161 -0.037597 3 S s
43 0.029534 1 Zn dxy 177 0.025314 3 S py
Vector 25 Occ=1.000000D+00 E=-7.629908D-01
MO Center= 2.4D-02, -8.9D-02, 6.2D-07, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.637412 1 Zn dxz 50 0.223906 1 Zn dxz
34 -0.036374 1 Zn dyz 44 0.034141 1 Zn dxz
178 0.028105 3 S pz
Vector 26 Occ=1.000000D+00 E=-7.596660D-01
MO Center= 1.9D-02, -4.2D-02, -3.4D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.888123 1 Zn dxx 35 -0.545665 1 Zn dzz
33 -0.372460 1 Zn dyy 124 -0.146396 2 S s
161 -0.145572 3 S s 48 0.120825 1 Zn dxx
31 0.088481 1 Zn dxy 53 -0.075483 1 Zn dzz
123 0.073506 2 S s 160 0.071694 3 S s
Vector 27 Occ=1.000000D+00 E=-5.691548D-01
MO Center= -3.3D-01, 1.7D-01, -1.0D-08, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.343156 1 Zn s 139 -0.322632 2 S px
176 0.262110 3 S px 3 0.169606 1 Zn s
136 -0.166911 2 S px 35 -0.148782 1 Zn dzz
125 0.146117 2 S s 33 -0.133623 1 Zn dyy
173 0.133256 3 S px 124 0.130518 2 S s
Vector 28 Occ=1.000000D+00 E=-5.229415D-01
MO Center= 8.4D-01, 2.7D-01, 1.4D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.375226 3 S py 139 0.303809 2 S px
176 0.301603 3 S px 174 0.181308 3 S py
136 0.151768 2 S px 173 0.151201 3 S px
180 0.151493 3 S py 142 0.134208 2 S px
162 0.124857 3 S s 167 -0.124588 3 S py
Vector 29 Occ=1.000000D+00 E=-5.197995D-01
MO Center= 1.5D+00, 2.2D-01, -2.1D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.484295 3 S py 176 -0.299631 3 S px
174 0.233841 3 S py 180 0.208611 3 S py
139 -0.187200 2 S px 31 -0.184649 1 Zn dxy
167 -0.159607 3 S py 173 -0.143933 3 S px
179 -0.120107 3 S px 136 -0.100475 2 S px
Vector 30 Occ=1.000000D+00 E=-4.602227D-01
MO Center= 6.1D-01, 2.5D-01, 6.6D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.462427 3 S pz 141 0.328721 2 S pz
181 0.251667 3 S pz 175 0.223501 3 S pz
144 0.196726 2 S pz 138 0.160206 2 S pz
168 -0.154277 3 S pz 131 -0.110592 2 S pz
17 0.091469 1 Zn pz 165 -0.081651 3 S pz
Vector 31 Occ=0.000000D+00 E=-4.217738D-01
MO Center= -6.5D-01, 2.7D-01, 3.1D-07, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.474965 2 S pz 178 -0.358465 3 S pz
144 0.266387 2 S pz 138 0.231908 2 S pz
32 0.222524 1 Zn dxz 181 -0.180946 3 S pz
175 -0.173748 3 S pz 131 -0.159107 2 S pz
168 0.119206 3 S pz 128 -0.084422 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.062286D-01
MO Center= -2.1D+00, 2.6D-01, -5.4D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.552175 2 S py 143 0.327023 2 S py
137 0.268898 2 S py 130 -0.185899 2 S py
31 0.157965 1 Zn dxy 139 0.126379 2 S px
127 -0.098712 2 S py 142 0.079695 2 S px
134 -0.076848 2 S py 162 0.068853 3 S s
Vector 33 Occ=0.000000D+00 E=-2.810422D-01
MO Center= -5.2D-02, -3.0D-01, -1.5D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.478855 1 Zn s 139 0.300490 2 S px
176 -0.298591 3 S px 30 -0.261622 1 Zn dxx
142 0.235673 2 S px 179 -0.210935 3 S px
7 -0.181271 1 Zn s 124 0.161552 2 S s
161 0.148450 3 S s 3 0.143070 1 Zn s
Vector 34 Occ=0.000000D+00 E=-2.085888D-01
MO Center= -2.9D-02, -7.3D-02, 3.0D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.579016 1 Zn pz 17 0.389377 1 Zn pz
20 0.326931 1 Zn pz 141 -0.196978 2 S pz
178 -0.197865 3 S pz 144 -0.191835 2 S pz
181 -0.172254 3 S pz 153 0.123031 2 S dxz
190 -0.112265 3 S dxz 138 -0.093840 2 S pz
Vector 35 Occ=0.000000D+00 E=-2.048632D-01
MO Center= -4.7D-02, 3.0D-01, -2.9D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.591314 1 Zn py 7 0.467046 1 Zn s
16 0.368366 1 Zn py 19 0.302230 1 Zn py
54 -0.208465 1 Zn dxx 143 -0.192153 2 S py
140 -0.167098 2 S py 180 -0.160539 3 S py
177 -0.150522 3 S py 132 -0.148645 2 S s
Vector 36 Occ=0.000000D+00 E=-1.278368D-01
MO Center= -1.1D+00, 2.4D-02, -7.6D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.979130 2 S s 8 0.863310 1 Zn s
7 -0.845906 1 Zn s 169 0.571815 3 S s
4 0.554061 1 Zn s 133 0.286645 2 S px
142 0.269570 2 S px 179 -0.243518 3 S px
5 0.212382 1 Zn s 170 -0.204695 3 S px
Vector 37 Occ=0.000000D+00 E=-1.184869D-01
MO Center= 6.9D-01, -7.0D-02, -2.9D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.549929 1 Zn px 24 0.477726 1 Zn px
162 -0.334057 3 S s 169 0.332888 3 S s
125 0.309364 2 S s 8 0.285798 1 Zn s
161 -0.252756 3 S s 124 0.198484 2 S s
133 0.176798 2 S px 4 0.165347 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.819026D-02
MO Center= -2.4D-01, 4.0D-02, -2.3D-06, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.852464 1 Zn py 7 -0.411433 1 Zn s
134 0.359239 2 S py 25 -0.336285 1 Zn py
54 0.209562 1 Zn dxx 171 0.190007 3 S py
16 -0.188900 1 Zn py 162 -0.188684 3 S s
132 0.183766 2 S s 125 -0.178290 2 S s
Vector 39 Occ=0.000000D+00 E=-8.728964D-02
MO Center= -4.9D-01, 7.6D-02, 2.8D-06, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.863584 1 Zn pz 135 0.433890 2 S pz
26 -0.318906 1 Zn pz 17 -0.189139 1 Zn pz
172 0.159277 3 S pz 20 -0.156737 1 Zn pz
153 -0.110518 2 S dxz 141 -0.106879 2 S pz
190 0.088580 3 S dxz 144 -0.073370 2 S pz
Vector 40 Occ=0.000000D+00 E=-7.061643D-02
MO Center= -1.2D+00, 3.6D-01, -1.9D-06, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.515367 2 S px 132 0.726629 2 S s
169 -0.671212 3 S s 170 -0.577871 3 S px
24 0.542068 1 Zn px 7 0.457265 1 Zn s
8 -0.371266 1 Zn s 59 -0.358703 1 Zn dzz
57 -0.342880 1 Zn dyy 179 0.325520 3 S px
Vector 41 Occ=0.000000D+00 E=-5.980317D-02
MO Center= 6.7D-01, 3.1D-01, -1.9D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -1.701204 3 S s 132 1.677772 2 S s
24 1.607944 1 Zn px 134 -1.237272 2 S py
170 1.176706 3 S px 171 1.069827 3 S py
133 0.647709 2 S px 143 0.339853 2 S py
142 0.257924 2 S px 180 -0.242256 3 S py
Vector 42 Occ=0.000000D+00 E=-5.559775D-02
MO Center= 6.1D-02, 2.7D-01, 1.2D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.342573 2 S pz 172 -1.008376 3 S pz
144 -0.455162 2 S pz 181 0.349955 3 S pz
29 -0.262444 1 Zn pz 141 -0.156379 2 S pz
178 0.140149 3 S pz 56 0.103078 1 Zn dxz
138 -0.091859 2 S pz 175 0.078967 3 S pz
Vector 43 Occ=0.000000D+00 E=-4.968107D-02
MO Center= 6.0D-01, 7.8D-01, -7.6D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.029368 2 S s 169 -3.909891 3 S s
24 3.273572 1 Zn px 170 2.013391 3 S px
133 1.759099 2 S px 142 0.487725 2 S px
15 0.354082 1 Zn px 179 0.324430 3 S px
171 -0.305429 3 S py 27 0.270169 1 Zn px
Vector 44 Occ=0.000000D+00 E=-3.819752D-02
MO Center= 4.2D-02, -6.7D-02, -1.3D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.144041 1 Zn s 57 -0.853094 1 Zn dyy
132 -0.845326 2 S s 171 -0.723372 3 S py
134 -0.639314 2 S py 59 0.580835 1 Zn dzz
28 0.534374 1 Zn py 133 -0.419225 2 S px
180 0.420386 3 S py 55 -0.377566 1 Zn dxy
Vector 45 Occ=0.000000D+00 E=-3.802714D-02
MO Center= 1.4D-01, 1.4D-02, 4.5D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.568524 1 Zn dyz 172 0.805998 3 S pz
135 0.597897 2 S pz 29 -0.503062 1 Zn pz
181 -0.362924 3 S pz 144 -0.277589 2 S pz
26 -0.228761 1 Zn pz 192 0.224194 3 S dyz
155 0.186062 2 S dyz 52 -0.153237 1 Zn dyz
Vector 46 Occ=0.000000D+00 E=-3.478925D-02
MO Center= -4.7D-01, -6.4D-01, -3.5D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.091134 1 Zn px 7 -1.865890 1 Zn s
169 -1.356161 3 S s 8 1.269525 1 Zn s
27 -1.138323 1 Zn px 55 -0.800644 1 Zn dxy
125 0.654834 2 S s 133 0.618506 2 S px
57 0.607308 1 Zn dyy 162 -0.550455 3 S s
Vector 47 Occ=0.000000D+00 E=-3.461570D-02
MO Center= 2.8D-01, -6.9D-01, -2.2D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.078733 1 Zn s 8 -3.040729 1 Zn s
132 2.086709 2 S s 54 -1.337727 1 Zn dxx
59 -1.115516 1 Zn dzz 24 1.100265 1 Zn px
142 0.767044 2 S px 169 0.727047 3 S s
57 -0.679113 1 Zn dyy 55 -0.418761 1 Zn dxy
Vector 48 Occ=0.000000D+00 E=-1.609490D-02
MO Center= 2.4D-01, -2.0D-01, 2.4D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.807067 3 S pz 135 1.502164 2 S pz
29 -1.480201 1 Zn pz 58 -0.712566 1 Zn dyz
181 -0.558917 3 S pz 26 -0.498275 1 Zn pz
144 -0.330408 2 S pz 56 0.162802 1 Zn dxz
153 -0.148488 2 S dxz 190 0.115816 3 S dxz
Vector 49 Occ=0.000000D+00 E=-1.578321D-02
MO Center= 5.8D-02, 1.1D+00, -2.3D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.514731 1 Zn s 171 1.610187 3 S py
134 1.478036 2 S py 8 -1.460554 1 Zn s
28 -1.450973 1 Zn py 57 -0.747086 1 Zn dyy
132 0.684521 2 S s 25 -0.432445 1 Zn py
143 -0.421464 2 S py 180 -0.368230 3 S py
Vector 50 Occ=0.000000D+00 E=-1.034928D-02
MO Center= 4.7D-01, -4.0D-01, -3.2D-06, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.762955 3 S s 132 -4.200495 2 S s
24 -2.887451 1 Zn px 27 -2.181643 1 Zn px
55 0.878823 1 Zn dxy 179 -0.752252 3 S px
7 0.682651 1 Zn s 125 0.593844 2 S s
134 0.544060 2 S py 162 -0.519731 3 S s
Vector 51 Occ=0.000000D+00 E= 4.350102D-03
MO Center= 6.2D-02, -9.1D-03, 1.7D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.266103 1 Zn dxz 181 -0.752528 3 S pz
144 0.741053 2 S pz 153 -0.355626 2 S dxz
190 -0.331794 3 S dxz 135 -0.295429 2 S pz
32 -0.183947 1 Zn dxz 155 0.134482 2 S dyz
38 -0.130961 1 Zn dxz 147 -0.121487 2 S dxz
Vector 52 Occ=0.000000D+00 E= 2.147555D-02
MO Center= -1.1D-01, -1.2D+00, -5.4D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 16.634128 1 Zn s 169 -6.705602 3 S s
132 -6.147515 2 S s 133 -3.175059 2 S px
170 2.995977 3 S px 8 -1.617254 1 Zn s
59 -1.100254 1 Zn dzz 57 -0.998524 1 Zn dyy
125 0.913300 2 S s 162 0.886302 3 S s
Vector 53 Occ=0.000000D+00 E= 4.393626D-02
MO Center= 2.8D-01, 2.2D-01, -1.7D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.316613 2 S s 7 -1.952227 1 Zn s
55 1.674854 1 Zn dxy 170 -1.629273 3 S px
24 1.596142 1 Zn px 142 1.522133 2 S px
179 1.452832 3 S px 27 1.060636 1 Zn px
169 -0.956828 3 S s 133 -0.924343 2 S px
Vector 54 Occ=0.000000D+00 E= 4.903416D-02
MO Center= 4.8D-02, 1.4D-02, 1.2D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.579912 1 Zn pz 17 -0.920050 1 Zn pz
20 -0.748612 1 Zn pz 29 -0.707226 1 Zn pz
172 -0.570052 3 S pz 135 -0.535280 2 S pz
14 -0.305494 1 Zn pz 89 0.278025 1 Zn fzzz
87 0.275693 1 Zn fyyz 82 0.241199 1 Zn fxxz
Vector 55 Occ=0.000000D+00 E= 5.489778D-02
MO Center= 6.8D-02, 7.5D-01, -1.1D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.458372 1 Zn s 132 -4.747392 2 S s
169 -4.702728 3 S s 25 3.230805 1 Zn py
170 2.159206 3 S px 133 -2.146285 2 S px
54 0.803270 1 Zn dxx 16 -0.797192 1 Zn py
19 -0.744636 1 Zn py 4 0.467236 1 Zn s
Vector 56 Occ=0.000000D+00 E= 9.343271D-02
MO Center= -8.3D-01, 2.9D-01, -2.7D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.395703 1 Zn px 169 -13.774993 3 S s
132 11.840636 2 S s 133 4.426112 2 S px
170 4.272429 3 S px 7 3.220301 1 Zn s
134 -1.689621 2 S py 55 1.564546 1 Zn dxy
171 1.491354 3 S py 179 1.189974 3 S px
Vector 57 Occ=0.000000D+00 E= 9.958087D-02
MO Center= 8.9D-01, 4.8D-01, -4.5D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.034612 1 Zn s 24 -4.112270 1 Zn px
132 -4.091996 2 S s 169 3.270215 3 S s
125 -2.504729 2 S s 162 -2.449728 3 S s
170 -2.442848 3 S px 59 -2.391200 1 Zn dzz
142 -2.381220 2 S px 57 -2.269961 1 Zn dyy
Vector 58 Occ=0.000000D+00 E= 1.698263D-01
MO Center= 6.9D-01, 8.0D-01, 1.2D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -6.152617 1 Zn dxx 7 5.760924 1 Zn s
57 -2.707601 1 Zn dyy 59 -2.684413 1 Zn dzz
169 2.520815 3 S s 125 2.391039 2 S s
142 2.196443 2 S px 8 -2.121250 1 Zn s
180 -2.036338 3 S py 162 1.873645 3 S s
Vector 59 Occ=0.000000D+00 E= 1.751536D-01
MO Center= -4.2D-01, 6.3D-01, 1.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.144543 1 Zn s 54 -3.042818 1 Zn dxx
132 2.749238 2 S s 143 -2.230893 2 S py
24 2.215661 1 Zn px 57 -1.583409 1 Zn dyy
169 -1.553047 3 S s 59 -1.544594 1 Zn dzz
134 1.480046 2 S py 180 1.446590 3 S py
Vector 60 Occ=0.000000D+00 E= 1.757659D-01
MO Center= -6.5D-01, 3.6D-01, -1.8D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.307842 2 S pz 135 -1.829385 2 S pz
181 -1.518589 3 S pz 172 1.046211 3 S pz
141 -0.744444 2 S pz 178 0.507925 3 S pz
192 -0.459253 3 S dyz 155 0.345746 2 S dyz
29 0.173483 1 Zn pz 56 0.149831 1 Zn dxz
Vector 61 Occ=0.000000D+00 E= 1.827731D-01
MO Center= 5.0D-01, 2.2D-01, 1.3D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.164376 3 S dyz 144 0.902831 2 S pz
135 -0.786088 2 S pz 155 -0.678111 2 S dyz
153 -0.448005 2 S dxz 181 -0.359951 3 S pz
190 -0.292758 3 S dxz 141 -0.287835 2 S pz
172 0.275955 3 S pz 186 0.257350 3 S dyz
Vector 62 Occ=0.000000D+00 E= 1.836973D-01
MO Center= 7.1D-01, 1.9D-01, -1.2D-06, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.187907 1 Zn px 169 -1.857434 3 S s
132 1.528989 2 S s 180 0.820341 3 S py
142 0.752829 2 S px 170 0.745218 3 S px
193 0.652408 3 S dzz 7 0.644796 1 Zn s
162 -0.630422 3 S s 171 -0.625807 3 S py
Vector 63 Occ=0.000000D+00 E= 1.880347D-01
MO Center= -1.2D+00, -6.2D-01, -2.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.362044 1 Zn s 54 -3.002675 1 Zn dxx
142 2.715511 2 S px 57 -2.618541 1 Zn dyy
59 -2.620890 1 Zn dzz 169 -2.579131 3 S s
24 2.348287 1 Zn px 8 -1.763693 1 Zn s
133 -1.546119 2 S px 134 -1.361866 2 S py
Vector 64 Occ=0.000000D+00 E= 2.016499D-01
MO Center= 8.2D-01, -4.5D-01, -2.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.925654 1 Zn px 169 -8.886594 3 S s
132 6.766592 2 S s 179 3.902180 3 S px
162 -2.906884 3 S s 142 2.312074 2 S px
125 2.055371 2 S s 54 1.648977 1 Zn dxx
171 0.998532 3 S py 143 -0.841824 2 S py
Vector 65 Occ=0.000000D+00 E= 2.043999D-01
MO Center= 8.2D-01, 3.0D-01, 4.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.356481 3 S pz 172 2.214677 3 S pz
135 1.517467 2 S pz 144 -1.434624 2 S pz
29 -0.823579 1 Zn pz 178 0.694112 3 S pz
190 -0.600203 3 S dxz 153 0.484209 2 S dxz
141 0.413872 2 S pz 155 -0.375831 2 S dyz
Vector 66 Occ=0.000000D+00 E= 2.192079D-01
MO Center= -5.3D-01, 2.2D-01, 6.6D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.832507 1 Zn s 132 -2.018509 2 S s
57 -1.310777 1 Zn dyy 180 -1.290244 3 S py
134 1.281252 2 S py 143 -1.198961 2 S py
171 1.137776 3 S py 24 -1.026721 1 Zn px
133 -0.992516 2 S px 59 -0.878469 1 Zn dzz
Vector 67 Occ=0.000000D+00 E= 2.225874D-01
MO Center= -7.8D-01, 1.9D-01, -1.9D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.233480 2 S dyz 192 0.792341 3 S dyz
181 -0.706271 3 S pz 172 0.668520 3 S pz
58 -0.601694 1 Zn dyz 144 -0.587323 2 S pz
135 0.582303 2 S pz 149 0.275596 2 S dyz
29 -0.251011 1 Zn pz 178 0.227025 3 S pz
Vector 68 Occ=0.000000D+00 E= 2.402802D-01
MO Center= -1.4D-01, 1.9D-01, 3.2D-08, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.179068 1 Zn s 132 -2.921287 2 S s
169 -2.546210 3 S s 170 1.473753 3 S px
133 -1.234023 2 S px 180 -1.153749 3 S py
59 -1.098005 1 Zn dzz 143 -1.062409 2 S py
134 1.005903 2 S py 171 1.005016 3 S py
Vector 69 Occ=0.000000D+00 E= 2.685623D-01
MO Center= -1.9D-01, 2.7D-01, 7.0D-06, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.346127 2 S pz 181 1.235414 3 S pz
153 1.025442 2 S dxz 172 -0.930893 3 S pz
135 -0.906451 2 S pz 190 -0.849374 3 S dxz
58 -0.437977 1 Zn dyz 178 -0.386705 3 S pz
17 -0.369824 1 Zn pz 141 -0.359351 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.817613D-01
MO Center= -8.5D-01, -1.3D-02, -2.6D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.795738 1 Zn s 125 6.142264 2 S s
132 -4.722945 2 S s 162 -2.715788 3 S s
124 -1.813735 2 S s 170 1.704824 3 S px
151 -1.536740 2 S dxx 27 -1.217993 1 Zn px
57 -1.118826 1 Zn dyy 59 -1.083773 1 Zn dzz
Vector 71 Occ=0.000000D+00 E= 2.927583D-01
MO Center= 7.9D-01, 5.1D-02, -1.6D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.336261 1 Zn s 169 -6.573671 3 S s
162 5.295257 3 S s 132 -4.609685 2 S s
133 -2.297694 2 S px 57 -2.165952 1 Zn dyy
59 -2.130990 1 Zn dzz 170 1.855171 3 S px
161 -1.650998 3 S s 188 -1.374814 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.636023D-01
MO Center= 2.5D-01, 3.4D-02, 1.4D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.248076 1 Zn dxz 181 -1.529620 3 S pz
144 1.290463 2 S pz 50 -1.136947 1 Zn dxz
190 1.022801 3 S dxz 153 0.863823 2 S dxz
32 0.515528 1 Zn dxz 172 0.489251 3 S pz
135 -0.373929 2 S pz 192 0.342752 3 S dyz
Vector 73 Occ=0.000000D+00 E= 3.824894D-01
MO Center= 4.1D-01, 2.0D-01, -1.3D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.309201 1 Zn px 132 5.055883 2 S s
54 -2.841404 1 Zn dxx 169 -2.855278 3 S s
55 2.705783 1 Zn dxy 125 1.782424 2 S s
133 1.725545 2 S px 180 -1.423476 3 S py
4 -1.347472 1 Zn s 5 -1.260845 1 Zn s
Vector 74 Occ=0.000000D+00 E= 3.899669D-01
MO Center= -3.7D-01, 2.3D-01, -4.0D-08, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.671378 1 Zn px 169 -5.509149 3 S s
132 2.882300 2 S s 54 2.843447 1 Zn dxx
55 2.765315 1 Zn dxy 162 -2.160639 3 S s
170 1.863668 3 S px 4 1.405198 1 Zn s
5 1.332797 1 Zn s 143 1.273224 2 S py
Vector 75 Occ=0.000000D+00 E= 4.954267D-01
MO Center= -2.9D-01, 5.8D-02, -1.1D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.954876 2 S s 162 9.297567 3 S s
54 -5.793607 1 Zn dxx 4 4.118423 1 Zn s
142 3.331638 2 S px 5 3.060945 1 Zn s
179 -2.744253 3 S px 124 -2.195210 2 S s
161 -1.937737 3 S s 57 1.871146 1 Zn dyy
Vector 76 Occ=0.000000D+00 E= 5.066700D-01
MO Center= 2.0D-02, -6.8D-02, -2.7D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.714685 1 Zn dyz 58 -1.571207 1 Zn dyz
34 -1.360566 1 Zn dyz 40 0.657888 1 Zn dyz
109 0.274124 1 Zn gxxyz 116 0.274431 1 Zn gyyyz
118 0.274112 1 Zn gyzzz 46 -0.218248 1 Zn dyz
135 0.189389 2 S pz 172 0.187438 3 S pz
Vector 77 Occ=0.000000D+00 E= 5.107919D-01
MO Center= -1.5D-01, -3.9D-02, 1.3D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.546312 2 S s 162 4.263591 3 S s
54 -3.262892 1 Zn dxx 4 2.052443 1 Zn s
142 1.985720 2 S px 5 1.521621 1 Zn s
53 -1.515408 1 Zn dzz 59 1.507999 1 Zn dzz
124 -1.200286 2 S s 179 -1.189219 3 S px
Vector 78 Occ=0.000000D+00 E= 5.317828D-01
MO Center= 4.7D-01, -1.3D-01, -1.4D-06, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.200511 3 S s 24 -4.292709 1 Zn px
125 -3.696821 2 S s 179 -3.342548 3 S px
169 3.023811 3 S s 55 -2.544494 1 Zn dxy
132 -2.334690 2 S s 142 -2.201342 2 S px
15 -2.162580 1 Zn px 161 -1.793720 3 S s
Vector 79 Occ=0.000000D+00 E= 5.905950D-01
MO Center= 6.4D-02, -4.8D-02, 5.2D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.767353 1 Zn dxz 56 -1.401182 1 Zn dxz
32 -1.304576 1 Zn dxz 190 0.663114 3 S dxz
38 0.622664 1 Zn dxz 153 0.551313 2 S dxz
112 0.260953 1 Zn gxyyz 114 0.261179 1 Zn gxzzz
107 0.252787 1 Zn gxxxz 172 0.221118 3 S pz
Vector 80 Occ=0.000000D+00 E= 6.140389D-01
MO Center= -6.5D-02, -4.4D-02, -6.8D-08, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.754899 1 Zn s 54 -9.793162 1 Zn dxx
5 -9.069074 1 Zn s 4 -7.775952 1 Zn s
57 -7.787032 1 Zn dyy 59 -7.761928 1 Zn dzz
162 4.609459 3 S s 125 4.481469 2 S s
3 -3.222908 1 Zn s 6 -1.975135 1 Zn s
Vector 81 Occ=0.000000D+00 E= 6.357837D-01
MO Center= 1.2D-01, 3.6D-01, -3.0D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.128880 1 Zn s 162 3.022050 3 S s
49 -2.580224 1 Zn dxy 5 -2.014308 1 Zn s
54 -2.023176 1 Zn dxx 169 -1.988216 3 S s
4 -1.722611 1 Zn s 57 -1.693271 1 Zn dyy
59 -1.693251 1 Zn dzz 24 1.585327 1 Zn px
Vector 82 Occ=0.000000D+00 E= 7.563968D-01
MO Center= 2.1D-02, -9.5D-02, -5.0D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.554510 1 Zn fxxz 17 1.537808 1 Zn pz
87 -1.388068 1 Zn fyyz 89 -1.378999 1 Zn fzzz
26 -1.344728 1 Zn pz 20 0.960133 1 Zn pz
14 0.870905 1 Zn pz 23 -0.351670 1 Zn pz
172 0.330261 3 S pz 135 0.307687 2 S pz
Vector 83 Occ=0.000000D+00 E= 7.587320D-01
MO Center= 2.0D-02, -1.1D-01, 4.0D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.188886 1 Zn s 54 -1.813720 1 Zn dxx
16 -1.591847 1 Zn py 81 1.571498 1 Zn fxxy
162 1.456142 3 S s 25 1.438759 1 Zn py
86 1.412308 1 Zn fyyy 88 1.405172 1 Zn fyzz
125 1.329881 2 S s 59 -1.149932 1 Zn dzz
Vector 84 Occ=0.000000D+00 E= 7.915205D-01
MO Center= 7.2D-02, -1.3D-01, -1.2D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 6.226604 1 Zn px 169 -5.167446 3 S s
132 4.092985 2 S s 15 -2.408539 1 Zn px
170 1.948247 3 S px 80 1.856329 1 Zn fxxx
18 -1.786793 1 Zn px 83 1.728734 1 Zn fxyy
85 1.704635 1 Zn fxzz 133 1.522088 2 S px
Vector 85 Occ=0.000000D+00 E= 9.010439D-01
MO Center= 3.4D-02, -2.2D-01, -1.9D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.380627 1 Zn s 5 4.167182 1 Zn s
54 3.792205 1 Zn dxx 132 -2.569887 2 S s
48 -2.268825 1 Zn dxx 7 1.940924 1 Zn s
57 1.899857 1 Zn dyy 59 1.841671 1 Zn dzz
169 -1.838838 3 S s 162 1.546757 3 S s
Vector 86 Occ=0.000000D+00 E= 1.266498D+00
MO Center= -4.7D-01, 2.1D-01, -2.6D-07, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.907403 2 S s 162 -6.530558 3 S s
154 -2.917270 2 S dyy 156 -2.911273 2 S dzz
151 -2.853412 2 S dxx 191 2.253660 3 S dyy
193 2.237754 3 S dzz 188 2.165567 3 S dxx
24 1.620693 1 Zn px 123 -1.186374 2 S s
Vector 87 Occ=0.000000D+00 E= 1.321227D+00
MO Center= 4.5D-01, 3.9D-01, 6.8D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.463565 3 S s 125 5.958689 2 S s
7 3.002807 1 Zn s 4 2.929751 1 Zn s
188 -2.525123 3 S dxx 191 -2.383339 3 S dyy
193 -2.349433 3 S dzz 54 -2.107222 1 Zn dxx
151 -1.713715 2 S dxx 132 -1.630396 2 S s
Vector 88 Occ=0.000000D+00 E= 1.351114D+00
MO Center= -2.7D-01, 8.3D-02, -8.6D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.571444 1 Zn fxxz 141 1.023327 2 S pz
144 -1.020359 2 S pz 138 -0.934759 2 S pz
181 -0.781983 3 S pz 178 0.740048 3 S pz
84 -0.704660 1 Zn fxyz 135 0.689248 2 S pz
175 -0.690480 3 S pz 172 0.562385 3 S pz
Vector 89 Occ=0.000000D+00 E= 1.370726D+00
MO Center= 1.1D-01, -3.0D-03, 7.6D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.919941 1 Zn fxyy 85 -1.563494 1 Zn fxzz
125 1.318944 2 S s 180 -0.706817 3 S py
177 0.660063 3 S py 174 -0.604598 3 S py
140 -0.521442 2 S py 162 0.517246 3 S s
169 -0.508481 3 S s 137 0.486300 2 S py
Vector 90 Occ=0.000000D+00 E= 1.375138D+00
MO Center= 2.4D-01, -2.9D-02, -2.0D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.631874 1 Zn fxyz 181 -0.647257 3 S pz
178 0.620170 3 S pz 175 -0.577609 3 S pz
172 0.364352 3 S pz 82 0.319810 1 Zn fxxz
56 0.309016 1 Zn dxz 144 0.275917 2 S pz
141 -0.264639 2 S pz 74 -0.249655 1 Zn fxyz
Vector 91 Occ=0.000000D+00 E= 1.382842D+00
MO Center= 2.3D-02, -9.1D-02, 2.2D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.432143 1 Zn fyzz 86 -0.842569 1 Zn fyyy
125 0.304226 2 S s 162 0.298120 3 S s
7 0.212729 1 Zn s 78 -0.164772 1 Zn fyzz
54 -0.144329 1 Zn dxx 132 -0.102651 2 S s
151 -0.094144 2 S dxx 4 -0.093119 1 Zn s
Vector 92 Occ=0.000000D+00 E= 1.382852D+00
MO Center= 2.4D-02, -9.1D-02, 2.7D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.457379 1 Zn fyyz 89 -0.820996 1 Zn fzzz
77 -0.168863 1 Zn fyyz 20 0.077635 1 Zn pz
67 0.067815 1 Zn fyyz 17 -0.061979 1 Zn pz
79 0.053262 1 Zn fzzz 82 -0.045716 1 Zn fxxz
186 -0.044561 3 S dyz 149 -0.038292 2 S dyz
Vector 93 Occ=0.000000D+00 E= 1.388953D+00
MO Center= -3.5D-03, -4.7D-02, 2.9D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.086169 3 S s 125 7.306688 2 S s
7 4.479427 1 Zn s 54 -3.533923 1 Zn dxx
188 -2.357217 3 S dxx 151 -2.188622 2 S dxx
191 -2.179194 3 S dyy 193 -2.166875 3 S dzz
132 -2.121288 2 S s 154 -1.994345 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.450437D+00
MO Center= -3.3D-01, 2.3D-01, 1.0D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.417318 1 Zn fxzz 140 -1.308902 2 S py
137 1.182699 2 S py 143 1.093095 2 S py
177 0.958389 3 S py 169 0.931580 3 S s
162 -0.925514 3 S s 7 -0.885259 1 Zn s
174 -0.872888 3 S py 4 0.837567 1 Zn s
Vector 95 Occ=0.000000D+00 E= 1.474986D+00
MO Center= -3.1D-01, 2.5D-01, -7.2D-07, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.434191 2 S pz 84 1.374154 1 Zn fxyz
138 -1.271059 2 S pz 178 -1.227690 3 S pz
144 -1.118025 2 S pz 175 1.099110 3 S pz
181 0.962673 3 S pz 135 0.617594 2 S pz
172 -0.514876 3 S pz 131 0.289463 2 S pz
Vector 96 Occ=0.000000D+00 E= 1.517142D+00
MO Center= 1.3D-01, 1.9D-01, -5.9D-07, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.275731 1 Zn s 139 1.194350 2 S px
83 1.144831 1 Zn fxyy 142 -1.127583 2 S px
136 -1.072572 2 S px 5 1.049758 1 Zn s
169 1.000462 3 S s 7 -0.940284 1 Zn s
177 -0.940522 3 S py 132 -0.914682 2 S s
Vector 97 Occ=0.000000D+00 E= 1.546110D+00
MO Center= -5.3D-02, 2.2D-01, 9.3D-07, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.869450 1 Zn s 5 3.362128 1 Zn s
7 -2.584250 1 Zn s 54 2.464872 1 Zn dxx
48 2.257750 1 Zn dxx 3 2.223735 1 Zn s
57 2.153236 1 Zn dyy 59 2.162797 1 Zn dzz
162 -1.631332 3 S s 51 1.535059 1 Zn dyy
Vector 98 Occ=0.000000D+00 E= 1.587655D+00
MO Center= 3.8D-01, 1.7D-01, 6.2D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.582650 1 Zn fxxz 178 -1.318406 3 S pz
175 1.106659 3 S pz 181 1.053179 3 S pz
141 -0.989127 2 S pz 138 0.827388 2 S pz
144 0.822654 2 S pz 172 -0.684245 3 S pz
135 -0.551062 2 S pz 89 -0.467214 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.598281D+00
MO Center= 1.7D-01, -6.3D-02, 2.5D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.166396 1 Zn s 5 11.036058 1 Zn s
7 -8.761022 1 Zn s 54 8.029391 1 Zn dxx
57 7.187614 1 Zn dyy 59 7.178401 1 Zn dzz
3 6.640192 1 Zn s 48 5.153920 1 Zn dxx
51 4.976858 1 Zn dyy 53 4.967821 1 Zn dzz
Vector 100 Occ=0.000000D+00 E= 1.813940D+00
MO Center= -5.4D-01, 2.3D-01, 6.3D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.231226 1 Zn s 48 1.995066 1 Zn dxx
139 -1.751207 2 S px 7 1.525334 1 Zn s
176 1.370440 3 S px 54 1.344303 1 Zn dxx
169 -1.245316 3 S s 81 1.178542 1 Zn fxxy
3 1.134662 1 Zn s 136 1.047574 2 S px
Vector 101 Occ=0.000000D+00 E= 1.878200D+00
MO Center= -1.8D+00, 2.9D-01, -7.1D-07, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.783217 2 S dyz 155 -1.125667 2 S dyz
186 -0.568613 3 S dyz 84 -0.556528 1 Zn fxyz
192 0.353266 3 S dyz 147 0.329805 2 S dxz
153 -0.204737 2 S dxz 184 0.107115 3 S dxz
58 0.092732 1 Zn dyz 181 -0.084872 3 S pz
Vector 102 Occ=0.000000D+00 E= 1.878859D+00
MO Center= -1.7D+00, 2.9D-01, -3.0D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 -0.891979 2 S dzz 148 0.862490 2 S dyy
154 -0.611437 2 S dyy 156 0.498281 2 S dzz
24 0.445517 1 Zn px 85 0.399941 1 Zn fxzz
146 0.378860 2 S dxy 162 -0.343957 3 S s
169 -0.345585 3 S s 187 0.302370 3 S dzz
Vector 103 Occ=0.000000D+00 E= 1.884179D+00
MO Center= 8.0D-01, 1.4D-01, 7.2D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.004153 1 Zn px 169 -1.489312 3 S s
85 1.445720 1 Zn fxzz 132 1.392421 2 S s
125 1.354792 2 S s 83 1.099421 1 Zn fxyy
176 -1.057732 3 S px 15 -0.727242 1 Zn px
191 0.722944 3 S dyy 156 -0.694599 2 S dzz
Vector 104 Occ=0.000000D+00 E= 1.891000D+00
MO Center= 1.8D+00, 2.7D-01, -2.3D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.787933 3 S dyz 192 -1.143207 3 S dyz
149 0.588083 2 S dyz 155 -0.381642 2 S dyz
84 0.326950 1 Zn fxyz 184 -0.326782 3 S dxz
190 0.206785 3 S dxz 58 0.183396 1 Zn dyz
147 0.109125 2 S dxz 87 0.101531 1 Zn fyyz
Vector 105 Occ=0.000000D+00 E= 1.899883D+00
MO Center= 1.4D+00, 1.8D-01, 1.4D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.516562 1 Zn px 132 1.231136 2 S s
176 -1.184553 3 S px 83 1.130974 1 Zn fxyy
85 1.020856 1 Zn fxzz 193 0.994892 3 S dzz
169 -0.905169 3 S s 162 -0.823667 3 S s
187 -0.699499 3 S dzz 185 0.695009 3 S dyy
Vector 106 Occ=0.000000D+00 E= 2.014850D+00
MO Center= -2.0D+00, 2.5D-01, 2.0D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.804362 2 S dxz 153 -1.448866 2 S dxz
82 0.793606 1 Zn fxxz 56 -0.471406 1 Zn dxz
89 -0.340934 1 Zn fzzz 149 -0.330147 2 S dyz
87 -0.307013 1 Zn fyyz 84 -0.296433 1 Zn fxyz
144 -0.276207 2 S pz 40 -0.268475 1 Zn dyz
Vector 107 Occ=0.000000D+00 E= 2.029125D+00
MO Center= -1.6D+00, 2.5D-01, 1.7D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.388188 3 S s 146 1.644239 2 S dxy
54 -1.461336 1 Zn dxx 125 1.439001 2 S s
152 -1.392809 2 S dxy 7 1.112157 1 Zn s
24 -0.876849 1 Zn px 132 -0.811398 2 S s
81 0.723559 1 Zn fxxy 179 -0.620947 3 S px
Vector 108 Occ=0.000000D+00 E= 2.047256D+00
MO Center= 1.6D+00, 2.2D-01, -9.6D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.805381 2 S s 183 -1.658317 3 S dxy
189 1.484287 3 S dxy 24 1.335390 1 Zn px
169 -1.077525 3 S s 37 0.773048 1 Zn dxy
132 0.762964 2 S s 55 0.749920 1 Zn dxy
54 -0.738815 1 Zn dxx 31 -0.709573 1 Zn dxy
Vector 109 Occ=0.000000D+00 E= 2.057537D+00
MO Center= 2.0D+00, 2.5D-01, 5.9D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.833691 3 S dxz 190 -1.538968 3 S dxz
82 -0.570789 1 Zn fxxz 56 -0.555461 1 Zn dxz
50 -0.448506 1 Zn dxz 84 -0.434562 1 Zn fxyz
181 0.358938 3 S pz 147 0.355570 2 S dxz
186 0.342124 3 S dyz 32 0.328829 1 Zn dxz
Vector 110 Occ=0.000000D+00 E= 2.088864D+00
MO Center= 2.3D-02, -7.2D-02, -1.3D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.674102 1 Zn dyz 34 -3.923097 1 Zn dyz
52 2.375183 1 Zn dyz 109 1.506684 1 Zn gxxyz
116 1.507370 1 Zn gyyyz 118 1.508668 1 Zn gyzzz
46 -1.369010 1 Zn dyz 58 -0.798159 1 Zn dyz
94 0.213056 1 Zn gxxyz 101 0.213209 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.089095D+00
MO Center= 1.9D-02, -7.3D-02, 8.2D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.404482 1 Zn dyy 41 -2.269277 1 Zn dzz
33 -2.017526 1 Zn dyy 35 1.905223 1 Zn dzz
51 1.204423 1 Zn dyy 53 -1.170398 1 Zn dzz
110 -0.773708 1 Zn gxxzz 115 0.774236 1 Zn gyyyy
108 0.733344 1 Zn gxxyy 119 -0.733491 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.157511D+00
MO Center= 2.4D-02, -1.0D-01, 1.2D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.854380 1 Zn dxz 32 -4.121144 1 Zn dxz
50 2.759198 1 Zn dxz 112 1.557966 1 Zn gxyyz
114 1.561186 1 Zn gxzzz 107 1.545595 1 Zn gxxxz
44 -1.424950 1 Zn dxz 56 -1.168563 1 Zn dxz
153 0.250724 2 S dxz 92 0.223536 1 Zn gxxxz
Vector 113 Occ=0.000000D+00 E= 2.190135D+00
MO Center= 3.2D-03, 2.9D-02, -1.0D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.770314 1 Zn dxy 31 -4.083144 1 Zn dxy
49 3.019008 1 Zn dxy 24 -2.965835 1 Zn px
169 2.509993 3 S s 132 -2.107636 2 S s
55 -1.568111 1 Zn dxy 111 1.527965 1 Zn gxyyy
113 1.531106 1 Zn gxyzz 106 1.506512 1 Zn gxxxy
Vector 114 Occ=0.000000D+00 E= 2.238183D+00
MO Center= 1.4D-02, 6.3D-02, -6.4D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.838980 1 Zn dxx 5 -2.756920 1 Zn s
4 -2.677058 1 Zn s 176 1.852924 3 S px
139 -1.829206 2 S px 162 -1.692594 3 S s
36 1.597374 1 Zn dxx 35 1.523903 1 Zn dzz
41 -1.456156 1 Zn dzz 33 1.431564 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.341806D+00
MO Center= -3.3D-01, 1.6D-01, -3.3D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.284069 2 S s 15 2.034080 1 Zn px
85 -1.828885 1 Zn fxzz 83 -1.625652 1 Zn fxyy
18 1.511732 1 Zn px 162 -1.493767 3 S s
176 1.322683 3 S px 139 1.112659 2 S px
188 -1.112051 3 S dxx 142 1.009279 2 S px
Vector 116 Occ=0.000000D+00 E= 2.438822D+00
MO Center= 4.0D-01, -3.6D-02, 3.9D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -3.076363 3 S s 54 2.947799 1 Zn dxx
36 -2.596760 1 Zn dxx 125 -2.340175 2 S s
30 2.202443 1 Zn dxx 7 1.989125 1 Zn s
169 -1.556787 3 S s 48 -1.417861 1 Zn dxx
41 1.261518 1 Zn dzz 132 -1.196492 2 S s
Vector 117 Occ=0.000000D+00 E= 3.585609D+00
MO Center= -1.5D-01, 2.6D-01, 2.9D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.631095 2 S s 125 5.313836 2 S s
161 -5.241884 3 S s 162 -5.028857 3 S s
151 -2.558897 2 S dxx 154 -2.512820 2 S dyy
156 -2.503832 2 S dzz 188 2.419408 3 S dxx
191 2.361379 3 S dyy 193 2.344892 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.657489D+00
MO Center= 8.3D-02, 2.7D-01, 1.9D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.930410 3 S s 125 6.493942 2 S s
161 5.324405 3 S s 124 5.107249 2 S s
7 4.124640 1 Zn s 188 -2.841406 3 S dxx
191 -2.769617 3 S dyy 193 -2.776172 3 S dzz
151 -2.680135 2 S dxx 154 -2.631889 2 S dyy
Vector 119 Occ=0.000000D+00 E= 3.740655D+00
MO Center= 2.4D-02, -9.4D-02, -2.2D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464003 1 Zn fxxz 77 1.417674 1 Zn fyyz
79 1.411892 1 Zn fzzz 14 -1.221819 1 Zn pz
87 -0.935652 1 Zn fyyz 89 -0.934245 1 Zn fzzz
82 -0.919139 1 Zn fxxz 17 0.539157 1 Zn pz
26 -0.495132 1 Zn pz 23 -0.399252 1 Zn pz
Vector 120 Occ=0.000000D+00 E= 3.754511D+00
MO Center= 1.8D-02, -9.7D-02, 1.7D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.187172 3 S s 125 2.161799 2 S s
7 2.013558 1 Zn s 71 -1.410535 1 Zn fxxy
76 -1.384994 1 Zn fyyy 78 -1.379792 1 Zn fyzz
13 1.169708 1 Zn py 124 1.112508 2 S s
54 -1.094402 1 Zn dxx 161 1.044099 3 S s
Vector 121 Occ=0.000000D+00 E= 3.903386D+00
MO Center= 8.2D-02, -8.0D-02, -8.5D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.525438 1 Zn px 75 -1.506923 1 Zn fxzz
73 -1.488009 1 Zn fxyy 70 -1.311075 1 Zn fxxx
12 1.171614 1 Zn px 132 1.155180 2 S s
80 1.096254 1 Zn fxxx 161 -1.089510 3 S s
169 -0.978989 3 S s 83 0.940132 1 Zn fxyy
Vector 122 Occ=0.000000D+00 E= 4.202484D+00
MO Center= 1.1D-02, -1.0D-01, 2.3D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.351015 1 Zn s 3 14.586087 1 Zn s
48 11.160524 1 Zn dxx 51 10.989070 1 Zn dyy
53 10.982274 1 Zn dzz 6 -10.495303 1 Zn s
5 9.333583 1 Zn s 7 -6.616248 1 Zn s
54 6.400761 1 Zn dxx 57 6.189177 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.666635D+00
MO Center= 2.4D-02, -9.2D-02, -6.2D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.853007 1 Zn fyyz 87 -1.573755 1 Zn fyyz
79 -0.926058 1 Zn fzzz 89 0.515551 1 Zn fzzz
67 0.159323 1 Zn fyyz 72 -0.080427 1 Zn fxxz
69 -0.051874 1 Zn fzzz 82 0.048436 1 Zn fxxz
20 -0.038243 1 Zn pz 17 0.033127 1 Zn pz
Vector 124 Occ=0.000000D+00 E= 4.666664D+00
MO Center= 2.4D-02, -9.2D-02, -5.6D-09, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.824169 1 Zn fyzz 88 -1.557853 1 Zn fyzz
76 -0.955681 1 Zn fyyy 86 0.531943 1 Zn fyyy
68 0.157834 1 Zn fyzz 71 0.053818 1 Zn fxxy
66 -0.053408 1 Zn fyyy 19 -0.039624 1 Zn py
16 0.035022 1 Zn py 81 -0.027442 1 Zn fxxy
Vector 125 Occ=0.000000D+00 E= 4.684140D+00
MO Center= 2.3D-02, -8.5D-02, -1.4D-08, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.637557 1 Zn fxyz 84 -2.604869 1 Zn fxyz
64 0.259897 1 Zn fxyz 153 -0.095910 2 S dxz
56 -0.093205 1 Zn dxz 190 -0.090753 3 S dxz
72 -0.085276 1 Zn fxxz 192 0.052752 3 S dyz
82 0.045945 1 Zn fxxz 147 0.043255 2 S dxz
Vector 126 Occ=0.000000D+00 E= 4.685639D+00
MO Center= 2.3D-02, -8.4D-02, -5.9D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.396418 1 Zn fxyy 75 -2.239796 1 Zn fxzz
83 -1.329126 1 Zn fxyy 85 1.279933 1 Zn fxzz
24 -0.233693 1 Zn px 169 0.179897 3 S s
132 -0.163333 2 S s 125 -0.156056 2 S s
55 -0.148863 1 Zn dxy 63 0.134447 1 Zn fxyy
Vector 127 Occ=0.000000D+00 E= 4.771342D+00
MO Center= 2.7D-02, -9.0D-02, 1.2D-07, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.951927 1 Zn fxxz 82 -1.748266 1 Zn fxxz
79 -0.783772 1 Zn fzzz 77 -0.679503 1 Zn fyyz
89 0.547766 1 Zn fzzz 87 0.484121 1 Zn fyyz
190 -0.250797 3 S dxz 153 0.213206 2 S dxz
62 0.167851 1 Zn fxxz 74 0.138405 1 Zn fxyz
Vector 128 Occ=0.000000D+00 E= 4.840790D+00
MO Center= 2.2D-02, -3.6D-02, -1.2D-07, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.004435 1 Zn fxxy 81 -1.922362 1 Zn fxxy
48 -1.133913 1 Zn dxx 78 -0.792842 1 Zn fyzz
76 -0.724446 1 Zn fyyy 88 0.624712 1 Zn fyzz
86 0.579891 1 Zn fyyy 3 -0.539030 1 Zn s
6 0.517757 1 Zn s 4 -0.503549 1 Zn s
Vector 129 Occ=0.000000D+00 E= 5.031096D+00
MO Center= 2.9D-02, -1.1D-01, 5.0D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.939993 1 Zn fxzz 75 1.836822 1 Zn fxzz
83 -1.778702 1 Zn fxyy 73 1.637387 1 Zn fxyy
70 -1.408923 1 Zn fxxx 15 1.034809 1 Zn px
162 -0.884010 3 S s 24 -0.819539 1 Zn px
169 0.720852 3 S s 18 0.691854 1 Zn px
Vector 130 Occ=0.000000D+00 E= 5.996664D+00
MO Center= 2.4D-02, -8.7D-02, 2.9D-09, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.297292 1 Zn dyz 40 -3.939853 1 Zn dyz
116 -3.395684 1 Zn gyyyz 109 -3.375878 1 Zn gxxyz
118 -3.392398 1 Zn gyzzz 46 1.674442 1 Zn dyz
52 -1.357160 1 Zn dyz 58 0.408540 1 Zn dyz
94 -0.065720 1 Zn gxxyz 103 -0.062615 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.996896D+00
MO Center= 2.4D-02, -8.6D-02, 5.5D-09, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.688075 1 Zn dyy 35 -2.608729 1 Zn dzz
39 -2.006202 1 Zn dyy 41 1.933532 1 Zn dzz
115 -1.728247 1 Zn gyyyy 110 1.701521 1 Zn gxxzz
108 -1.673936 1 Zn gxxyy 119 1.665178 1 Zn gzzzz
45 0.854890 1 Zn dyy 47 -0.819437 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.050944D+00
MO Center= 2.3D-02, -9.6D-02, 2.4D-07, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.490653 1 Zn dxz 38 -4.132836 1 Zn dxz
112 -3.488857 1 Zn gxyyz 114 -3.490163 1 Zn gxzzz
107 -3.415549 1 Zn gxxxz 44 1.743142 1 Zn dxz
50 -1.579437 1 Zn dxz 56 0.616708 1 Zn dxz
181 -0.090403 3 S pz 144 0.087756 2 S pz
Vector 133 Occ=0.000000D+00 E= 6.069816D+00
MO Center= 2.3D-02, -7.1D-02, -2.2D-07, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.574913 1 Zn dxy 37 -4.217476 1 Zn dxy
111 -3.528482 1 Zn gxyyy 113 -3.530210 1 Zn gxyzz
106 -3.427529 1 Zn gxxxy 43 1.772728 1 Zn dxy
49 -1.698757 1 Zn dxy 24 1.228387 1 Zn px
169 -1.022977 3 S s 132 0.921304 2 S s
Vector 134 Occ=0.000000D+00 E= 6.201760D+00
MO Center= 2.3D-02, -1.2D-01, 5.2D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.548269 1 Zn dxx 36 -2.827592 1 Zn dxx
105 -2.137326 1 Zn gxxxx 117 2.018156 1 Zn gyyzz
35 -1.863321 1 Zn dzz 33 -1.719500 1 Zn dyy
54 1.647472 1 Zn dxx 48 -1.446729 1 Zn dxx
108 -1.411057 1 Zn gxxyy 41 1.388866 1 Zn dzz
Vector 135 Occ=0.000000D+00 E= 7.082790D+00
MO Center= 2.4D-02, -9.1D-02, 5.3D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.937018 1 Zn gyyzz 115 -0.817816 1 Zn gyyyy
119 -0.742629 1 Zn gzzzz 102 -0.718634 1 Zn gyyzz
4 -0.461536 1 Zn s 108 0.310475 1 Zn gxxyy
48 -0.168298 1 Zn dxx 51 -0.166708 1 Zn dyy
53 -0.167299 1 Zn dzz 110 -0.153147 1 Zn gxxzz
Vector 136 Occ=0.000000D+00 E= 7.082815D+00
MO Center= 2.4D-02, -9.1D-02, 5.4D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.324149 1 Zn gyyyz 118 -3.173398 1 Zn gyzzz
101 -0.512022 1 Zn gyyyz 103 0.488039 1 Zn gyzzz
109 -0.465083 1 Zn gxxyz 112 0.148111 1 Zn gxyyz
94 0.071223 1 Zn gxxyz 114 -0.043050 1 Zn gxzzz
Vector 137 Occ=0.000000D+00 E= 7.085439D+00
MO Center= 2.4D-02, -9.1D-02, 9.4D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.120567 1 Zn gxyyz 114 -2.036363 1 Zn gxzzz
97 -1.096690 1 Zn gxyyz 107 -0.346079 1 Zn gxxxz
99 0.312623 1 Zn gxzzz 109 0.263339 1 Zn gxxyz
116 -0.104290 1 Zn gyyyz 92 0.052450 1 Zn gxxxz
94 -0.040499 1 Zn gxxyz
Vector 138 Occ=0.000000D+00 E= 7.085463D+00
MO Center= 2.4D-02, -9.1D-02, 7.4D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.712599 1 Zn gxyzz 111 -2.469064 1 Zn gxyyy
98 -1.032383 1 Zn gxyzz 96 0.380733 1 Zn gxyyy
106 0.239734 1 Zn gxxxy 108 -0.120572 1 Zn gxxyy
110 0.110354 1 Zn gxxzz 117 -0.090178 1 Zn gyyzz
91 -0.036102 1 Zn gxxxy 115 0.035126 1 Zn gyyyy
Vector 139 Occ=0.000000D+00 E= 7.087642D+00
MO Center= 2.5D-02, -9.1D-02, 2.8D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.946853 1 Zn gxxyy 110 -3.397962 1 Zn gxxzz
119 0.620009 1 Zn gzzzz 93 -0.611138 1 Zn gxxyy
115 -0.595177 1 Zn gyyyy 95 0.517471 1 Zn gxxzz
117 -0.386830 1 Zn gyyzz 113 0.264362 1 Zn gxyzz
104 -0.098480 1 Zn gzzzz 105 -0.098875 1 Zn gxxxx
Vector 140 Occ=0.000000D+00 E= 7.087663D+00
MO Center= 2.5D-02, -9.1D-02, -2.1D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.365741 1 Zn gxxyz 118 -1.425407 1 Zn gyzzz
94 -1.131916 1 Zn gxxyz 116 -1.012695 1 Zn gyyyz
103 0.220863 1 Zn gyzzz 114 0.186297 1 Zn gxzzz
112 -0.165877 1 Zn gxyyz 101 0.157379 1 Zn gyyyz
107 -0.131073 1 Zn gxxxz 99 -0.028675 1 Zn gxzzz
Vector 141 Occ=0.000000D+00 E= 7.096075D+00
MO Center= 2.5D-02, -9.1D-02, -1.3D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.518177 1 Zn gxxxz 114 -2.763105 1 Zn gxzzz
112 -1.870672 1 Zn gxyyz 92 -0.528504 1 Zn gxxxz
99 0.436332 1 Zn gxzzz 109 0.305048 1 Zn gxxyz
97 0.299220 1 Zn gxyyz 32 -0.109028 1 Zn dxz
38 0.091772 1 Zn dxz 190 0.064539 3 S dxz
Vector 142 Occ=0.000000D+00 E= 7.103340D+00
MO Center= 2.5D-02, -9.1D-02, 7.7D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.552925 1 Zn gxxxy 113 -2.985742 1 Zn gxyzz
111 -2.365929 1 Zn gxyyy 91 -0.526743 1 Zn gxxxy
98 0.475566 1 Zn gxyzz 96 0.380476 1 Zn gxyyy
108 0.196742 1 Zn gxxyy 31 -0.167601 1 Zn dxy
85 -0.152769 1 Zn fxzz 37 0.142926 1 Zn dxy
Vector 143 Occ=0.000000D+00 E= 7.145064D+00
MO Center= 2.4D-02, -9.1D-02, -3.4D-09, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.402249 1 Zn gxxzz 108 2.764020 1 Zn gxxyy
105 -1.331403 1 Zn gxxxx 117 -0.754107 1 Zn gyyzz
48 -0.597566 1 Zn dxx 95 -0.557778 1 Zn gxxzz
5 0.470564 1 Zn s 93 -0.461149 1 Zn gxxyy
119 -0.434838 1 Zn gzzzz 3 0.408606 1 Zn s
Vector 144 Occ=0.000000D+00 E= 8.065520D+00
MO Center= 2.4D-02, -1.1D-01, 3.0D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.499830 1 Zn s 3 27.421401 1 Zn s
6 -24.416772 1 Zn s 48 20.135269 1 Zn dxx
51 19.854143 1 Zn dyy 53 19.842689 1 Zn dzz
108 -17.429441 1 Zn gxxyy 110 -17.439397 1 Zn gxxzz
117 -17.494886 1 Zn gyyzz 39 -11.916163 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200747D+01
MO Center= -1.2D+00, 2.8D-01, 6.0D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.513252 2 S s 125 3.152769 2 S s
122 -2.791576 2 S s 161 -2.482186 3 S s
145 -2.111075 2 S dxx 148 -2.107195 2 S dyy
150 -2.107301 2 S dzz 123 1.564923 2 S s
154 -1.532957 2 S dyy 156 -1.531919 2 S dzz
Vector 146 Occ=0.000000D+00 E= 1.205667D+01
MO Center= 1.2D+00, 2.8D-01, -8.4D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.478757 3 S s 162 3.803528 3 S s
159 -2.792337 3 S s 124 2.458732 2 S s
125 2.393641 2 S s 182 -2.143420 3 S dxx
185 -2.139792 3 S dyy 187 -2.139788 3 S dzz
7 1.761680 1 Zn s 188 -1.653317 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542558D+01
MO Center= 2.3D-02, -1.3D-01, -2.3D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.954243 1 Zn gxxyz 116 2.955444 1 Zn gyyyz
118 2.955071 1 Zn gyzzz 40 2.657979 1 Zn dyz
94 -1.833646 1 Zn gxxyz 101 -1.838105 1 Zn gyyyz
103 -1.837043 1 Zn gyzzz 14 1.753825 1 Zn pz
23 1.492306 1 Zn pz 34 -1.473595 1 Zn dyz
Vector 148 Occ=0.000000D+00 E= 1.542572D+01
MO Center= 2.3D-02, -1.3D-01, -3.6D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.694972 1 Zn py 115 1.527379 1 Zn gyyyy
108 1.503925 1 Zn gxxyy 110 -1.450800 1 Zn gxxzz
22 1.442744 1 Zn py 119 -1.428337 1 Zn gzzzz
39 1.367587 1 Zn dyy 41 -1.291079 1 Zn dzz
76 -1.178347 1 Zn fyyy 78 -1.168315 1 Zn fyzz
Vector 149 Occ=0.000000D+00 E= 1.546468D+01
MO Center= -1.0D-01, -8.2D-02, -3.3D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.733764 1 Zn pz 23 4.888481 1 Zn pz
72 -3.978716 1 Zn fxxz 77 -3.963600 1 Zn fyyz
79 -3.963324 1 Zn fzzz 17 2.961997 1 Zn pz
107 2.774816 1 Zn gxxxz 112 2.773643 1 Zn gxyyz
114 2.773053 1 Zn gxzzz 82 -2.592040 1 Zn fxxz
Vector 150 Occ=0.000000D+00 E= 1.547107D+01
MO Center= 1.5D-01, -5.6D-02, -6.5D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.133269 1 Zn pz 23 11.197939 1 Zn pz
72 -9.134094 1 Zn fxxz 77 -9.075776 1 Zn fyyz
79 -9.072931 1 Zn fzzz 17 6.781728 1 Zn pz
82 -5.934481 1 Zn fxxz 87 -5.950681 1 Zn fyyz
89 -5.951613 1 Zn fzzz 20 4.705448 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.547408D+01
MO Center= -1.4D-01, -9.2D-02, 6.3D-07, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 11.387110 1 Zn py 22 9.716067 1 Zn py
71 -7.905948 1 Zn fxxy 76 -7.876434 1 Zn fyyy
78 -7.875453 1 Zn fyzz 16 5.878538 1 Zn py
81 -5.141900 1 Zn fxxy 86 -5.154443 1 Zn fyyy
88 -5.154840 1 Zn fyzz 19 4.066329 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547807D+01
MO Center= 1.9D-01, -1.1D-01, 5.8D-07, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 8.435834 1 Zn py 22 7.197378 1 Zn py
71 -5.861820 1 Zn fxxy 76 -5.833797 1 Zn fyyy
78 -5.831917 1 Zn fyzz 16 4.354471 1 Zn py
81 -3.809701 1 Zn fxxy 86 -3.818324 1 Zn fyyy
88 -3.818972 1 Zn fyzz 19 3.013049 1 Zn py
Vector 153 Occ=0.000000D+00 E= 1.556123D+01
MO Center= -8.0D-02, -2.3D-02, -4.3D-08, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.476650 1 Zn px 21 3.847637 1 Zn px
73 -3.162452 1 Zn fxyy 75 -3.135875 1 Zn fxzz
70 -3.096737 1 Zn fxxx 15 2.286720 1 Zn px
13 2.127346 1 Zn py 80 -2.006462 1 Zn fxxx
85 -1.998097 1 Zn fxzz 117 -2.007877 1 Zn gyyzz
Vector 154 Occ=0.000000D+00 E= 1.556573D+01
MO Center= 1.1D-01, -5.7D-02, 4.4D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 13.470618 1 Zn px 21 11.562091 1 Zn px
73 -9.492108 1 Zn fxyy 75 -9.503027 1 Zn fxzz
70 -9.289599 1 Zn fxxx 15 6.898900 1 Zn px
80 -6.060472 1 Zn fxxx 83 -5.993652 1 Zn fxyy
85 -5.990713 1 Zn fxzz 18 4.709380 1 Zn px
Vector 155 Occ=0.000000D+00 E= 1.560830D+01
MO Center= 2.4D-02, -9.1D-02, 4.2D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.623429 1 Zn fyyz 77 -1.498055 1 Zn fyyz
69 -0.852368 1 Zn fzzz 87 0.626746 1 Zn fyyz
79 0.504523 1 Zn fzzz 89 -0.194119 1 Zn fzzz
62 -0.062614 1 Zn fxxz 72 0.049447 1 Zn fxxz
Vector 156 Occ=0.000000D+00 E= 1.560831D+01
MO Center= 2.4D-02, -9.1D-02, 3.6D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.597366 1 Zn fyzz 78 -1.521283 1 Zn fyzz
66 -0.878996 1 Zn fyyy 88 0.597043 1 Zn fyzz
76 0.481632 1 Zn fyyy 86 -0.223976 1 Zn fyyy
71 -0.044036 1 Zn fxxy 13 0.034937 1 Zn py
61 0.033275 1 Zn fxxy 22 0.028483 1 Zn py
Vector 157 Occ=0.000000D+00 E= 1.561902D+01
MO Center= 2.5D-02, -9.5D-02, 1.7D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.254052 1 Zn fxyz 74 -2.460037 1 Zn fxyz
84 1.021208 1 Zn fxyz 62 -0.103016 1 Zn fxxz
38 0.096091 1 Zn dxz 112 0.095355 1 Zn gxyyz
107 0.093527 1 Zn gxxxz 114 0.091889 1 Zn gxzzz
32 -0.061878 1 Zn dxz 97 -0.061067 1 Zn gxyyz
Vector 158 Occ=0.000000D+00 E= 1.561963D+01
MO Center= 2.5D-02, -9.5D-02, 4.4D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.201697 1 Zn fxyy 65 -2.050574 1 Zn fxzz
73 -1.234903 1 Zn fxyy 75 1.224940 1 Zn fxzz
83 0.548463 1 Zn fxyy 85 -0.473929 1 Zn fxzz
117 0.097619 1 Zn gyyzz 37 0.088544 1 Zn dxy
106 0.085434 1 Zn gxxxy 111 0.085427 1 Zn gxyyy
Vector 159 Occ=0.000000D+00 E= 1.564614D+01
MO Center= 4.6D-02, -8.8D-02, 4.5D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.674985 1 Zn gxxyy 110 7.697585 1 Zn gxxzz
117 7.647714 1 Zn gyyzz 6 7.272420 1 Zn s
4 -4.900234 1 Zn s 30 -3.945364 1 Zn dxx
33 -3.913936 1 Zn dyy 35 -3.926692 1 Zn dzz
105 3.863899 1 Zn gxxxx 119 3.835355 1 Zn gzzzz
Vector 160 Occ=0.000000D+00 E= 1.566070D+01
MO Center= 2.3D-02, -9.0D-02, -1.1D-07, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.706587 1 Zn fxxz 72 -1.261709 1 Zn fxxz
82 0.898549 1 Zn fxxz 79 0.735469 1 Zn fzzz
77 0.686605 1 Zn fyyz 69 -0.676755 1 Zn fzzz
67 -0.594107 1 Zn fyyz 14 -0.457579 1 Zn pz
23 -0.407618 1 Zn pz 17 -0.223462 1 Zn pz
Vector 161 Occ=0.000000D+00 E= 1.570862D+01
MO Center= 2.5D-02, -1.3D-01, 7.9D-08, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.550930 1 Zn fxxy 71 -1.773274 1 Zn fxxy
108 1.039373 1 Zn gxxyy 110 0.972490 1 Zn gxxzz
105 0.937930 1 Zn gxxxx 30 -0.856689 1 Zn dxx
36 0.756693 1 Zn dxx 68 -0.689216 1 Zn fyzz
66 -0.639696 1 Zn fyyy 81 0.589699 1 Zn fxxy
Vector 162 Occ=0.000000D+00 E= 1.580069D+01
MO Center= 2.1D-02, -8.7D-02, -4.2D-09, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.261666 1 Zn px 70 -2.179186 1 Zn fxxx
65 -1.798169 1 Zn fxzz 21 1.754575 1 Zn px
85 -1.700888 1 Zn fxzz 83 -1.634272 1 Zn fxyy
63 -1.610751 1 Zn fxyy 15 1.452177 1 Zn px
60 1.013981 1 Zn fxxx 18 0.984800 1 Zn px
Vector 163 Occ=0.000000D+00 E= 1.703315D+01
MO Center= -2.0D+00, 2.9D-01, 3.4D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.330904 2 S pz 128 -1.170985 2 S pz
138 -0.920263 2 S pz 141 0.569702 2 S pz
144 -0.396407 2 S pz 168 -0.351511 3 S pz
165 0.310020 3 S pz 175 0.239295 3 S pz
135 0.237038 2 S pz 178 -0.141149 3 S pz
Vector 164 Occ=0.000000D+00 E= 1.703346D+01
MO Center= -1.7D+00, 2.9D-01, -3.3D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.278671 2 S py 127 -1.125149 2 S py
137 -0.884546 2 S py 140 0.547966 2 S py
167 -0.473096 3 S py 164 0.416646 3 S py
143 -0.380459 2 S py 174 0.325109 3 S py
134 0.219589 2 S py 177 -0.197934 3 S py
Vector 165 Occ=0.000000D+00 E= 1.705570D+01
MO Center= 1.7D+00, 2.8D-01, -1.9D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.273972 3 S py 164 -1.120194 3 S py
174 -0.883137 3 S py 177 0.553417 3 S py
130 0.461829 2 S py 127 -0.405753 2 S py
180 -0.399120 3 S py 137 -0.322271 2 S py
171 0.251759 3 S py 166 -0.219588 3 S px
Vector 166 Occ=0.000000D+00 E= 1.707566D+01
MO Center= 1.9D+00, 2.8D-01, 3.2D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.331696 3 S pz 165 -1.170861 3 S pz
175 -0.923769 3 S pz 178 0.578363 3 S pz
181 -0.411788 3 S pz 131 0.352902 2 S pz
128 -0.309548 2 S pz 172 0.262132 3 S pz
138 -0.248435 2 S pz 141 0.162437 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.724388D+01
MO Center= -1.3D+00, 2.8D-01, -9.2D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.227955 2 S px 126 -1.062967 2 S px
136 -0.941992 2 S px 139 0.767330 2 S px
12 0.682990 1 Zn px 166 0.643523 3 S px
169 0.639926 3 S s 24 -0.626329 1 Zn px
4 0.571615 1 Zn s 15 0.568675 1 Zn px
Vector 168 Occ=0.000000D+00 E= 1.733148D+01
MO Center= 1.3D+00, 2.7D-01, -2.4D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.227477 3 S px 163 -1.058296 3 S px
4 -1.032685 1 Zn s 173 -0.967917 3 S px
7 0.904513 1 Zn s 176 0.874618 3 S px
162 -0.667799 3 S s 129 -0.637490 2 S px
5 -0.617023 1 Zn s 126 0.548372 2 S px
Vector 169 Occ=0.000000D+00 E= 1.935034D+01
MO Center= 2.4D-02, -9.1D-02, 9.5D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.875768 1 Zn gyyyz 103 -3.788532 1 Zn gyzzz
116 -2.108812 1 Zn gyyyz 118 2.062007 1 Zn gyzzz
94 -0.263369 1 Zn gxxyz 97 0.164950 1 Zn gxyyz
109 0.143630 1 Zn gxxyz 112 -0.089723 1 Zn gxyyz
99 -0.039592 1 Zn gxzzz
Vector 170 Occ=0.000000D+00 E= 1.935034D+01
MO Center= 2.4D-02, -9.1D-02, 9.4D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.748565 1 Zn gyyzz 117 -3.113089 1 Zn gyyzz
100 -0.979825 1 Zn gyyyy 104 -0.935882 1 Zn gzzzz
115 0.540646 1 Zn gyyyy 119 0.517069 1 Zn gzzzz
93 0.143056 1 Zn gxxyy 98 0.143650 1 Zn gxyzz
95 -0.122261 1 Zn gxxzz 3 -0.085277 1 Zn s
Vector 171 Occ=0.000000D+00 E= 1.935295D+01
MO Center= 2.4D-02, -9.1D-02, 1.6D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.362785 1 Zn gxyyz 112 -4.550420 1 Zn gxyyz
99 -2.441754 1 Zn gxzzz 114 1.329345 1 Zn gxzzz
92 -0.346807 1 Zn gxxxz 107 0.189391 1 Zn gxxxz
103 0.089280 1 Zn gyzzz 94 -0.088760 1 Zn gxxyz
101 -0.059708 1 Zn gyyyz 109 0.048344 1 Zn gxxyz
Vector 172 Occ=0.000000D+00 E= 1.935296D+01
MO Center= 2.4D-02, -9.1D-02, 1.3D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.923089 1 Zn gxyzz 113 -4.312235 1 Zn gxyzz
96 -2.898374 1 Zn gxyyy 111 1.576742 1 Zn gxyyy
91 0.258207 1 Zn gxxxy 106 -0.141311 1 Zn gxxxy
102 -0.112375 1 Zn gyyzz 93 0.063844 1 Zn gxxyy
117 0.061059 1 Zn gyyzz 95 -0.052892 1 Zn gxxzz
Vector 173 Occ=0.000000D+00 E= 1.935496D+01
MO Center= 2.4D-02, -9.1D-02, 7.9D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.656352 1 Zn gxxyy 95 -4.001633 1 Zn gxxzz
108 -2.534997 1 Zn gxxyy 110 2.178590 1 Zn gxxzz
100 -0.732614 1 Zn gyyyy 104 0.709189 1 Zn gzzzz
115 0.398207 1 Zn gyyyy 119 -0.385253 1 Zn gzzzz
102 -0.255231 1 Zn gyyzz 117 0.139140 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935499D+01
MO Center= 2.4D-02, -9.1D-02, -5.8D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.678340 1 Zn gxxyz 109 -4.724533 1 Zn gxxyz
103 -1.559816 1 Zn gyzzz 101 -1.330634 1 Zn gyyyz
118 0.847770 1 Zn gyzzz 116 0.723013 1 Zn gyyyz
92 -0.239903 1 Zn gxxxz 97 0.227305 1 Zn gxyyz
99 0.163924 1 Zn gxzzz 107 0.130765 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.936058D+01
MO Center= 2.4D-02, -9.1D-02, -8.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.083609 1 Zn gxxxz 99 -3.283952 1 Zn gxzzz
97 -2.361561 1 Zn gxyyz 107 -2.236594 1 Zn gxxxz
114 1.777329 1 Zn gxzzz 112 1.274953 1 Zn gxyyz
94 0.501993 1 Zn gxxyz 109 -0.273773 1 Zn gxxyz
103 -0.098437 1 Zn gyzzz 101 -0.068597 1 Zn gyyyz
Vector 176 Occ=0.000000D+00 E= 1.936492D+01
MO Center= 2.4D-02, -9.1D-02, -1.0D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.094559 1 Zn gxxxy 98 -3.574311 1 Zn gxyzz
96 -2.887725 1 Zn gxyyy 106 -2.252044 1 Zn gxxxy
113 1.931807 1 Zn gxyzz 111 1.557593 1 Zn gxyyy
93 0.256864 1 Zn gxxyy 108 -0.135164 1 Zn gxxyy
15 -0.086608 1 Zn px 85 0.084038 1 Zn fxzz
Vector 177 Occ=0.000000D+00 E= 1.939071D+01
MO Center= 2.4D-02, -9.1D-02, -9.3D-10, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.223544 1 Zn gxxzz 93 3.482969 1 Zn gxxyy
110 -2.309756 1 Zn gxxzz 108 -1.903693 1 Zn gxxyy
90 -1.310027 1 Zn gxxxx 102 -0.973084 1 Zn gyyzz
105 0.753447 1 Zn gxxxx 104 -0.550639 1 Zn gzzzz
117 0.483513 1 Zn gyyzz 100 -0.427052 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.489180D+01
MO Center= 2.4D-02, -9.1D-02, 5.0D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.071768 1 Zn pz 72 -4.076311 1 Zn fxxz
77 -4.081568 1 Zn fyyz 79 -4.081688 1 Zn fzzz
62 -3.745059 1 Zn fxxz 67 -3.743049 1 Zn fyyz
69 -3.743023 1 Zn fzzz 23 2.946325 1 Zn pz
11 1.760955 1 Zn pz 17 1.751405 1 Zn pz
Vector 179 Occ=0.000000D+00 E= 3.489910D+01
MO Center= 2.4D-02, -9.1D-02, -5.1D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.078625 1 Zn py 71 -4.089311 1 Zn fxxy
76 -4.087580 1 Zn fyyy 78 -4.087641 1 Zn fyzz
61 -3.743138 1 Zn fxxy 66 -3.743467 1 Zn fyyy
68 -3.743462 1 Zn fyzz 22 2.955665 1 Zn py
10 1.761298 1 Zn py 16 1.755339 1 Zn py
Vector 180 Occ=0.000000D+00 E= 3.500945D+01
MO Center= 2.5D-02, -9.1D-02, -8.2D-11, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.213291 1 Zn px 70 -4.201987 1 Zn fxxx
73 -4.170860 1 Zn fxyy 75 -4.167871 1 Zn fxzz
60 -3.750827 1 Zn fxxx 63 -3.760936 1 Zn fxyy
65 -3.761948 1 Zn fxzz 21 3.063617 1 Zn px
15 1.820832 1 Zn px 9 1.772067 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.135031D+01
MO Center= 2.4D-02, -9.1D-02, -2.7D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.590854 1 Zn dyz 34 -17.186407 1 Zn dyz
94 14.593152 1 Zn gxxyz 101 14.593402 1 Zn gyyyz
103 14.593437 1 Zn gyzzz 109 10.800005 1 Zn gxxyz
116 10.799732 1 Zn gyyyz 118 10.799704 1 Zn gyzzz
40 -9.560742 1 Zn dyz 52 0.299138 1 Zn dyz
Vector 182 Occ=0.000000D+00 E= 4.135037D+01
MO Center= 2.4D-02, -9.1D-02, 2.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.442375 1 Zn dyy 47 -11.143182 1 Zn dzz
33 -8.707824 1 Zn dyy 35 8.474790 1 Zn dzz
95 -7.386353 1 Zn gxxzz 100 7.392094 1 Zn gyyyy
93 7.203421 1 Zn gxxyy 104 -7.197928 1 Zn gzzzz
110 -5.464192 1 Zn gxxzz 115 5.471643 1 Zn gyyyy
Vector 183 Occ=0.000000D+00 E= 4.136869D+01
MO Center= 2.4D-02, -9.1D-02, 8.0D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.583487 1 Zn dxz 32 -17.231350 1 Zn dxz
92 14.593437 1 Zn gxxxz 97 14.595457 1 Zn gxyyz
99 14.595665 1 Zn gxzzz 107 10.824676 1 Zn gxxxz
112 10.821923 1 Zn gxyyz 114 10.821642 1 Zn gxzzz
38 -9.522062 1 Zn dxz 50 0.340443 1 Zn dxz
Vector 184 Occ=0.000000D+00 E= 4.137274D+01
MO Center= 2.4D-02, -9.1D-02, -7.8D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.580773 1 Zn dxy 31 -17.249674 1 Zn dxy
91 14.593777 1 Zn gxxxy 96 14.596595 1 Zn gxyyy
98 14.596814 1 Zn gxyzz 106 10.834593 1 Zn gxxxy
111 10.830649 1 Zn gxyyy 113 10.830350 1 Zn gxyzz
37 -9.506581 1 Zn dxy 49 0.360261 1 Zn dxy
Vector 185 Occ=0.000000D+00 E= 4.140537D+01
MO Center= 2.4D-02, -9.2D-02, 3.1D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.037012 1 Zn dxx 30 -10.005101 1 Zn dxx
90 8.411947 1 Zn gxxxx 102 -8.453245 1 Zn gyyzz
47 -6.748147 1 Zn dzz 117 -6.324213 1 Zn gyyzz
45 -6.238688 1 Zn dyy 105 6.269526 1 Zn gxxxx
36 -5.454631 1 Zn dxx 35 5.231571 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674433D+01
MO Center= 2.4D-02, -9.2D-02, 3.4D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.992046 1 Zn gxxyy 110 27.994188 1 Zn gxxzz
117 27.999937 1 Zn gyyzz 30 -21.135487 1 Zn dxx
33 -21.145061 1 Zn dyy 35 -21.149394 1 Zn dzz
93 20.633781 1 Zn gxxyy 95 20.636900 1 Zn gxxzz
102 20.636058 1 Zn gyyzz 6 17.245100 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.429818D+01
MO Center= 2.4D-02, -9.2D-02, 7.6D-11, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.953380 1 Zn s 30 -26.450698 1 Zn dxx
33 -26.396135 1 Zn dyy 35 -26.394988 1 Zn dzz
108 25.678957 1 Zn gxxyy 110 25.677601 1 Zn gxxzz
117 25.657863 1 Zn gyyzz 3 20.806026 1 Zn s
6 20.212081 1 Zn s 5 -15.793433 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942537D+02
MO Center= -1.5D+00, 2.9D-01, 1.9D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.782074 2 S s 122 -1.587434 2 S s
120 -1.420265 2 S s 124 1.072726 2 S s
123 0.785961 2 S s 158 -0.789877 3 S s
125 0.782311 2 S s 159 0.702813 3 S s
157 0.629621 3 S s 145 -0.532753 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943122D+02
MO Center= 1.5D+00, 2.8D-01, 2.2D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.782334 3 S s 159 -1.588885 3 S s
157 -1.420328 3 S s 161 1.065476 3 S s
162 0.914622 3 S s 121 0.790356 2 S s
160 0.779199 3 S s 122 -0.705356 2 S s
120 -0.629719 2 S s 182 -0.539548 3 S dxx
Line search:
step= 1.00 grad=-1.2D-03 hess= 7.2D-05 energy= -2575.574432 mode=restrict
new step= 4.00 predicted energy= -2575.576999
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Zn 30.0000 0.02878692 0.05177086 0.00000000
2 S 16.0000 -2.25943945 0.22012544 0.00000000
3 S 16.0000 2.23065253 0.20229725 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 255.9668941843
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.7615913685 15.7071922622 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.58D-06 2.50D-06 2.52D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5739056074 8.60D-02 1.24D-02 64800.8
2 -2575.5767318056 1.08D-02 2.87D-03 64870.5
3 -2575.5768526308 3.69D-03 1.20D-03 64981.9
4 -2575.5768660531 1.45D-03 4.96D-04 65079.4
5 -2575.5768683092 6.00D-04 2.08D-04 65162.8
6 -2575.5768686990 2.50D-04 9.10D-05 65231.6
Total DFT energy = -2575.576868699006
One electron energy = -4078.456843982243
Coulomb energy = 1369.184510069921
Exchange-Corr. energy = -122.271428971002
Nuclear repulsion energy = 255.966894184318
Numeric. integr. density = 60.999999968272
Total iterative time = 444.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475164D+02
MO Center= 2.9D-02, 5.2D-02, -7.9D-14, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001186 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914924D+01
MO Center= -2.3D+00, 2.2D-01, -2.4D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654167 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.909967D+01
MO Center= 2.2D+00, 2.0D-01, -6.6D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654161 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246344D+01
MO Center= 2.9D-02, 5.2D-02, -8.2D-11, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986490 1 Zn s 3 -0.044987 1 Zn s
4 0.033451 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744109D+01
MO Center= 2.9D-02, 5.2D-02, 1.8D-09, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998865 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744091D+01
MO Center= 2.9D-02, 5.2D-02, -1.7D-09, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998889 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.743924D+01
MO Center= 2.9D-02, 5.2D-02, -6.8D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998842 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.229008D+00
MO Center= -2.3D+00, 2.2D-01, -1.9D-10, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.589011 2 S s 122 0.522395 2 S s
121 -0.320723 2 S s 120 -0.119655 2 S s
124 0.026883 2 S s
Vector 9 Occ=1.000000D+00 E=-8.180974D+00
MO Center= 2.2D+00, 2.0D-01, 1.4D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590290 3 S s 159 0.521369 3 S s
158 -0.320585 3 S s 157 -0.119615 3 S s
161 0.026866 3 S s
Vector 10 Occ=1.000000D+00 E=-6.197798D+00
MO Center= -2.3D+00, 2.2D-01, -2.0D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.703655 2 S py 127 0.376748 2 S py
129 0.067710 2 S px 137 0.059371 2 S py
126 0.036254 2 S px
Vector 11 Occ=1.000000D+00 E=-6.191711D+00
MO Center= -2.3D+00, 2.2D-01, 2.3D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707044 2 S pz 128 0.378586 2 S pz
138 0.059176 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.183928D+00
MO Center= -2.3D+00, 2.2D-01, -2.0D-09, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.703820 2 S px 126 0.376748 2 S px
130 -0.067735 2 S py 136 0.059655 2 S px
127 -0.036256 2 S py
Vector 13 Occ=1.000000D+00 E=-6.141050D+00
MO Center= 2.2D+00, 2.0D-01, 1.2D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707403 3 S pz 165 0.378409 3 S pz
175 0.058805 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.139804D+00
MO Center= 2.2D+00, 2.0D-01, -1.1D-08, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.704721 3 S px 163 0.376816 3 S px
173 0.060168 3 S px 167 0.059737 3 S py
164 0.031938 3 S py
Vector 15 Occ=1.000000D+00 E=-6.137516D+00
MO Center= 2.2D+00, 2.0D-01, -2.8D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.705396 3 S py 164 0.376173 3 S py
166 -0.059785 3 S px 174 0.059201 3 S py
163 -0.031885 3 S px
Vector 16 Occ=1.000000D+00 E=-5.097398D+00
MO Center= 2.8D-02, 5.1D-02, -2.0D-09, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622309 1 Zn s 4 0.315289 1 Zn s
5 -0.145839 1 Zn s 30 0.145641 1 Zn dxx
33 0.146054 1 Zn dyy 35 0.145830 1 Zn dzz
6 0.087259 1 Zn s 48 0.069527 1 Zn dxx
51 0.069238 1 Zn dyy 53 0.069237 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.489096D+00
MO Center= 2.8D-02, 5.2D-02, 2.4D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984746 1 Zn py 19 -0.026558 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.488380D+00
MO Center= 2.8D-02, 5.2D-02, -2.3D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984884 1 Zn pz 20 -0.026555 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.486018D+00
MO Center= 2.9D-02, 5.2D-02, -1.4D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985506 1 Zn px 18 -0.028162 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.681228D-01
MO Center= -2.1D+00, 2.1D-01, -8.9D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.721156 2 S s 123 -0.364082 2 S s
125 0.275687 2 S s 122 -0.222371 2 S s
30 0.116997 1 Zn dxx 121 0.103230 2 S s
154 0.065519 2 S dyy 35 -0.052516 1 Zn dzz
156 0.052587 2 S dzz 33 -0.051336 1 Zn dyy
Vector 21 Occ=1.000000D+00 E=-8.884285D-01
MO Center= 1.9D+00, 1.8D-01, -3.0D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.659420 3 S s 160 -0.341684 3 S s
162 0.295240 3 S s 159 -0.214671 3 S s
30 0.209444 1 Zn dxx 33 -0.100118 1 Zn dyy
158 0.099037 3 S s 35 -0.098347 1 Zn dzz
124 -0.083220 2 S s 188 0.069718 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.683490D-01
MO Center= 2.6D-02, 5.3D-02, 1.5D-07, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.634245 1 Zn dxz 50 0.220895 1 Zn dxz
141 -0.038074 2 S pz 44 0.033568 1 Zn dxz
178 0.032115 3 S pz
Vector 23 Occ=1.000000D+00 E=-7.677159D-01
MO Center= 1.8D-02, 5.0D-02, -1.9D-07, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.620212 1 Zn dxy 49 0.221426 1 Zn dxy
35 0.120115 1 Zn dzz 33 -0.068133 1 Zn dyy
30 -0.051182 1 Zn dxx 140 -0.040766 2 S py
43 0.033595 1 Zn dxy
Vector 24 Occ=1.000000D+00 E=-7.670481D-01
MO Center= 3.0D-02, 5.3D-02, 5.3D-08, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.876874 1 Zn dyy 35 -0.759452 1 Zn dzz
31 0.173977 1 Zn dxy 30 -0.112326 1 Zn dxx
51 0.109780 1 Zn dyy 53 -0.092114 1 Zn dzz
Vector 25 Occ=1.000000D+00 E=-7.669788D-01
MO Center= 2.8D-02, 5.2D-02, -1.1D-09, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658950 1 Zn dyz 52 0.204589 1 Zn dyz
46 0.035593 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.615962D-01
MO Center= 1.3D-01, 7.5D-02, -3.6D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.878147 1 Zn dxx 35 -0.553113 1 Zn dzz
33 -0.354722 1 Zn dyy 161 -0.193787 3 S s
48 0.111869 1 Zn dxx 31 0.109128 1 Zn dxy
124 -0.109156 2 S s 160 0.095441 3 S s
53 -0.079388 1 Zn dzz 139 0.074076 2 S px
Vector 27 Occ=1.000000D+00 E=-5.816568D-01
MO Center= -1.2D+00, 1.7D-01, -1.2D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.443125 2 S px 4 -0.329326 1 Zn s
136 0.219080 2 S px 125 -0.177805 2 S s
3 -0.159784 1 Zn s 35 0.154489 1 Zn dzz
129 -0.152115 2 S px 33 0.144262 1 Zn dyy
176 -0.140773 3 S px 162 -0.133636 3 S s
Vector 28 Occ=1.000000D+00 E=-5.611506D-01
MO Center= -2.2D+00, 2.1D-01, 4.3D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.632256 2 S py 137 0.306034 2 S py
143 0.249803 2 S py 130 -0.208018 2 S py
31 0.171501 1 Zn dxy 127 -0.109294 2 S py
134 -0.074949 2 S py 152 0.052522 2 S dxy
162 0.033833 3 S s 55 -0.033293 1 Zn dxy
Vector 29 Occ=1.000000D+00 E=-5.464982D-01
MO Center= -2.1D+00, 2.1D-01, -3.9D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.624424 2 S pz 138 0.303665 2 S pz
144 0.262265 2 S pz 131 -0.206101 2 S pz
32 0.156434 1 Zn dxz 128 -0.108457 2 S pz
135 -0.079400 2 S pz 153 0.051068 2 S dxz
178 0.046575 3 S pz 17 0.037896 1 Zn pz
Vector 30 Occ=1.000000D+00 E=-5.270480D-01
MO Center= 1.1D+00, 1.8D-01, 7.6D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.450026 3 S px 139 0.287703 2 S px
173 0.231451 3 S px 179 0.170794 3 S px
166 -0.159447 3 S px 4 0.150038 1 Zn s
162 0.143845 3 S s 136 0.139860 2 S px
161 0.132760 3 S s 15 -0.115449 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.846087D-01
MO Center= 2.1D+00, 1.9D-01, 1.8D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595536 3 S pz 175 0.291827 3 S pz
181 0.290646 3 S pz 168 -0.198876 3 S pz
32 -0.190339 1 Zn dxz 165 -0.105080 3 S pz
172 -0.080322 3 S pz 141 -0.068192 2 S pz
17 0.053734 1 Zn pz 190 -0.048201 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.882143D-01
MO Center= 2.0D+00, 1.8D-01, -3.1D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.552645 3 S py 180 0.330831 3 S py
174 0.266975 3 S py 167 -0.186021 3 S py
31 -0.168334 1 Zn dxy 164 -0.098668 3 S py
16 0.083864 1 Zn py 171 -0.080842 3 S py
19 0.073164 1 Zn py 176 -0.052206 3 S px
Vector 33 Occ=0.000000D+00 E=-2.727214D-01
MO Center= -5.4D-02, -6.7D-02, -7.2D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474830 1 Zn s 139 0.318373 2 S px
176 -0.319532 3 S px 30 -0.269112 1 Zn dxx
7 -0.247069 1 Zn s 142 0.230269 2 S px
179 -0.208154 3 S px 124 0.206484 2 S s
161 0.169997 3 S s 173 -0.155845 3 S px
Vector 34 Occ=0.000000D+00 E=-2.119702D-01
MO Center= -1.7D-02, 5.7D-02, -1.7D-06, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.575278 1 Zn pz 17 0.389338 1 Zn pz
20 0.327181 1 Zn pz 178 -0.188839 3 S pz
141 -0.169875 2 S pz 153 0.155222 2 S dxz
181 -0.154286 3 S pz 144 -0.147736 2 S pz
190 -0.124325 3 S dxz 175 -0.090032 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.097205D-01
MO Center= 1.4D-02, 2.5D-01, 1.8D-06, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.579286 1 Zn py 16 0.381671 1 Zn py
19 0.317981 1 Zn py 7 0.225142 1 Zn s
177 -0.212445 3 S py 180 -0.191576 3 S py
140 -0.162595 2 S py 152 0.157503 2 S dxy
143 -0.155329 2 S py 54 -0.130355 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.303011D-01
MO Center= -1.5D+00, 1.0D-01, 1.7D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.329495 2 S s 7 -0.960467 1 Zn s
8 0.782735 1 Zn s 4 0.571107 1 Zn s
133 0.371049 2 S px 169 0.343428 3 S s
142 0.339785 2 S px 5 0.239706 1 Zn s
124 -0.228771 2 S s 24 0.205746 1 Zn px
Vector 37 Occ=0.000000D+00 E=-1.175142D-01
MO Center= 9.2D-01, 6.6D-02, 9.9D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.537402 1 Zn px 24 0.423567 1 Zn px
8 0.420948 1 Zn s 169 0.370817 3 S s
162 -0.366773 3 S s 125 0.245561 2 S s
161 -0.232268 3 S s 4 0.220567 1 Zn s
124 0.209063 2 S s 7 -0.204391 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.953275D-02
MO Center= -8.6D-01, 1.2D-01, -9.8D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.797889 1 Zn py 134 0.517623 2 S py
25 -0.329070 1 Zn py 7 -0.187212 1 Zn s
16 -0.185667 1 Zn py 152 -0.158663 2 S dxy
19 -0.151723 1 Zn py 54 0.127178 1 Zn dxx
171 0.125731 3 S py 162 -0.123667 3 S s
Vector 39 Occ=0.000000D+00 E=-8.902176D-02
MO Center= -6.8D-01, 1.4D-01, 1.0D-06, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.817089 1 Zn pz 135 0.488939 2 S pz
26 -0.344022 1 Zn pz 17 -0.185154 1 Zn pz
172 0.161546 3 S pz 20 -0.153345 1 Zn pz
153 -0.147117 2 S dxz 141 -0.116383 2 S pz
190 0.094493 3 S dxz 56 0.070428 1 Zn dxz
Vector 40 Occ=0.000000D+00 E=-7.214458D-02
MO Center= -1.4D+00, 2.8D-01, 9.6D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.677367 2 S px 132 1.399871 2 S s
169 -1.337649 3 S s 24 1.159134 1 Zn px
7 0.586716 1 Zn s 8 -0.490921 1 Zn s
179 0.458004 3 S px 59 -0.383013 1 Zn dzz
170 -0.345849 3 S px 57 -0.333358 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.929457D-02
MO Center= 5.5D-01, 1.9D-03, 4.4D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.074482 2 S s 169 -1.852674 3 S s
24 1.742692 1 Zn px 134 -1.218409 2 S py
170 1.120679 3 S px 171 0.882067 3 S py
133 0.702222 2 S px 28 0.364227 1 Zn py
142 0.339583 2 S px 180 -0.271907 3 S py
Vector 42 Occ=0.000000D+00 E=-5.909826D-02
MO Center= 2.2D-01, 2.1D-01, -5.1D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.251269 2 S pz 172 -0.976159 3 S pz
144 -0.330800 2 S pz 29 -0.305070 1 Zn pz
181 0.297538 3 S pz 56 0.156485 1 Zn dxz
141 -0.152242 2 S pz 178 0.144175 3 S pz
138 -0.087972 2 S pz 153 -0.085550 2 S dxz
Vector 43 Occ=0.000000D+00 E=-5.451605D-02
MO Center= 1.2D+00, 5.8D-01, 6.7D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.422926 2 S s 169 -4.005994 3 S s
24 3.506282 1 Zn px 170 2.197945 3 S px
133 1.497539 2 S px 142 0.692854 2 S px
27 0.463302 1 Zn px 134 0.451349 2 S py
8 -0.435776 1 Zn s 7 0.402927 1 Zn s
Vector 44 Occ=0.000000D+00 E=-4.042304D-02
MO Center= -8.1D-02, 1.0D-01, 2.1D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.650866 1 Zn dyz 155 0.351120 2 S dyz
172 0.343242 3 S pz 135 0.242112 2 S pz
29 -0.212954 1 Zn pz 192 0.194592 3 S dyz
52 -0.167750 1 Zn dyz 181 -0.160355 3 S pz
40 -0.145011 1 Zn dyz 34 -0.112383 1 Zn dyz
Vector 45 Occ=0.000000D+00 E=-3.994673D-02
MO Center= -8.7D-02, 7.1D-02, -4.0D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.900088 1 Zn dyy 59 -0.739011 1 Zn dzz
132 -0.546477 2 S s 169 0.418560 3 S s
7 -0.353261 1 Zn s 171 0.334026 3 S py
24 -0.298615 1 Zn px 170 -0.231206 3 S px
134 0.218022 2 S py 8 0.202843 1 Zn s
Vector 46 Occ=0.000000D+00 E=-3.494906D-02
MO Center= -6.7D-01, -3.7D-01, 6.9D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.182035 1 Zn s 8 -3.457383 1 Zn s
169 1.812175 3 S s 54 -1.562218 1 Zn dxx
59 -1.173473 1 Zn dzz 57 -1.051135 1 Zn dyy
132 0.979541 2 S s 133 -0.927125 2 S px
24 -0.686909 1 Zn px 142 0.675425 2 S px
Vector 47 Occ=0.000000D+00 E=-2.519875D-02
MO Center= 3.7D-01, -1.0D-01, 1.1D-06, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.932404 1 Zn px 7 -1.301034 1 Zn s
132 1.139027 2 S s 169 -1.141107 3 S s
125 -1.064070 2 S s 24 -0.803207 1 Zn px
55 0.666939 1 Zn dxy 162 0.665376 3 S s
170 -0.662963 3 S px 8 0.582085 1 Zn s
Vector 48 Occ=0.000000D+00 E=-1.960601D-02
MO Center= 2.6D-01, -1.3D-02, -3.6D-05, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.952481 3 S pz 29 -1.576990 1 Zn pz
135 1.489040 2 S pz 181 -0.662212 3 S pz
26 -0.502983 1 Zn pz 58 -0.289453 1 Zn dyz
56 0.267339 1 Zn dxz 144 -0.268324 2 S pz
153 -0.183934 2 S dxz 178 -0.129182 3 S pz
Vector 49 Occ=0.000000D+00 E=-1.796661D-02
MO Center= 5.0D-01, 7.3D-01, 3.0D-05, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.943399 3 S py 28 -1.527659 1 Zn py
134 1.400251 2 S py 7 1.156678 1 Zn s
169 0.974225 3 S s 8 -0.777692 1 Zn s
180 -0.701342 3 S py 25 -0.476579 1 Zn py
27 -0.467821 1 Zn px 132 -0.381400 2 S s
Vector 50 Occ=0.000000D+00 E=-7.100504D-03
MO Center= 3.0D-01, -3.0D-01, -3.2D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.473802 3 S s 132 -2.882972 2 S s
24 -2.409401 1 Zn px 55 1.793608 1 Zn dxy
27 -1.237130 1 Zn px 143 0.657970 2 S py
180 -0.570781 3 S py 179 -0.548247 3 S px
142 -0.418915 2 S px 152 -0.400946 2 S dxy
Vector 51 Occ=0.000000D+00 E=-3.964300D-03
MO Center= 6.5D-02, 9.1D-02, 2.9D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.209756 1 Zn dxz 144 0.765120 2 S pz
181 -0.746144 3 S pz 135 -0.452210 2 S pz
153 -0.449069 2 S dxz 190 -0.354347 3 S dxz
32 -0.189097 1 Zn dxz 29 0.178635 1 Zn pz
147 -0.144689 2 S dxz 26 0.129561 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 2.816161D-02
MO Center= 5.4D-02, -6.5D-01, -1.8D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.700916 1 Zn s 169 -8.168487 3 S s
132 -6.894365 2 S s 170 3.630134 3 S px
133 -3.405287 2 S px 8 -1.683342 1 Zn s
57 -1.051771 1 Zn dyy 59 -1.049282 1 Zn dzz
162 0.601372 3 S s 4 0.496619 1 Zn s
Vector 53 Occ=0.000000D+00 E= 3.234000D-02
MO Center= 1.5D-01, 2.6D-01, -1.3D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -4.259628 3 S s 24 3.945179 1 Zn px
132 3.878634 2 S s 179 1.647884 3 S px
142 1.569037 2 S px 27 1.404486 1 Zn px
55 1.062483 1 Zn dxy 15 0.901715 1 Zn px
7 -0.876285 1 Zn s 125 0.863751 2 S s
Vector 54 Occ=0.000000D+00 E= 4.878480D-02
MO Center= 4.9D-02, 9.7D-02, 7.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.627480 1 Zn pz 17 -0.915972 1 Zn pz
20 -0.745582 1 Zn pz 172 -0.666051 3 S pz
29 -0.651334 1 Zn pz 135 -0.602249 2 S pz
14 -0.305183 1 Zn pz 89 0.279274 1 Zn fzzz
87 0.276819 1 Zn fyyz 82 0.239079 1 Zn fxxz
Vector 55 Occ=0.000000D+00 E= 4.951971D-02
MO Center= 1.1D-01, 7.1D-01, -6.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.355064 1 Zn s 132 -2.989694 2 S s
169 -2.912964 3 S s 25 2.753487 1 Zn py
170 1.474480 3 S px 133 -1.148927 2 S px
16 -0.864983 1 Zn py 19 -0.734176 1 Zn py
171 -0.647105 3 S py 28 -0.574369 1 Zn py
Vector 56 Occ=0.000000D+00 E= 8.607226D-02
MO Center= -1.9D+00, 2.5D-01, -3.3D-07, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.885310 1 Zn px 169 -13.137548 3 S s
132 12.301029 2 S s 133 5.137404 2 S px
170 3.829141 3 S px 7 2.983366 1 Zn s
162 -1.541687 3 S s 179 1.408822 3 S px
125 -1.236617 2 S s 59 -1.111861 1 Zn dzz
Vector 57 Occ=0.000000D+00 E= 1.002009D-01
MO Center= 1.9D+00, 2.9D-01, 2.1D-07, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 7.432704 1 Zn px 169 -7.442217 3 S s
132 6.190012 2 S s 170 4.011402 3 S px
7 -2.665658 1 Zn s 162 2.362842 3 S s
125 2.198164 2 S s 57 2.141217 1 Zn dyy
59 2.151061 1 Zn dzz 142 2.115358 2 S px
Vector 58 Occ=0.000000D+00 E= 1.331381D-01
MO Center= -1.7D+00, 2.2D-01, -7.5D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.454758 2 S dyz 58 -0.495315 1 Zn dyz
192 -0.379916 3 S dyz 149 0.334347 2 S dyz
153 0.144055 2 S dxz 84 -0.114145 1 Zn fxyz
144 0.101618 2 S pz 190 0.094797 3 S dxz
186 -0.080503 3 S dyz 26 -0.057083 1 Zn pz
Vector 59 Occ=0.000000D+00 E= 1.336231D-01
MO Center= -1.8D+00, 2.2D-01, -4.1D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.731317 2 S dyy 156 -0.723254 2 S dzz
7 0.367330 1 Zn s 57 -0.367470 1 Zn dyy
132 -0.338003 2 S s 162 -0.300390 3 S s
142 -0.231601 2 S px 179 0.227851 3 S px
193 0.215359 3 S dzz 54 0.199525 1 Zn dxx
Vector 60 Occ=0.000000D+00 E= 1.595435D-01
MO Center= -1.9D+00, 4.5D-01, 1.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.771287 2 S py 134 -2.413436 2 S py
132 -1.304407 2 S s 24 -1.000147 1 Zn px
54 0.894823 1 Zn dxx 140 -0.806164 2 S py
169 0.743964 3 S s 162 -0.716901 3 S s
180 -0.639311 3 S py 7 -0.635093 1 Zn s
Vector 61 Occ=0.000000D+00 E= 1.621609D-01
MO Center= -1.5D+00, 2.2D-01, -1.6D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.663678 2 S pz 135 -2.290364 2 S pz
181 -1.124207 3 S pz 141 -0.798549 2 S pz
172 0.678147 3 S pz 178 0.399371 3 S pz
29 0.371047 1 Zn pz 153 -0.366700 2 S dxz
50 0.137217 1 Zn dxz 138 -0.125275 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.757610D-01
MO Center= -4.6D-01, 2.9D-01, -8.5D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.152118 1 Zn s 54 -7.738052 1 Zn dxx
57 -4.010719 1 Zn dyy 59 -3.991016 1 Zn dzz
142 3.530785 2 S px 8 -3.036152 1 Zn s
179 -2.803666 3 S px 162 2.693349 3 S s
132 2.282330 2 S s 125 2.249501 2 S s
Vector 63 Occ=0.000000D+00 E= 1.940808D-01
MO Center= 1.3D+00, 2.2D-01, 3.0D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.546588 3 S pz 172 2.355228 3 S pz
135 1.147181 2 S pz 144 -0.855119 2 S pz
29 -0.798824 1 Zn pz 178 0.722273 3 S pz
190 -0.644898 3 S dxz 153 0.625455 2 S dxz
56 0.265038 1 Zn dxz 141 0.233542 2 S pz
Vector 64 Occ=0.000000D+00 E= 1.983867D-01
MO Center= 1.4D+00, -1.6D-02, -2.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.916510 1 Zn s 180 2.565626 3 S py
171 -2.194322 3 S py 169 -1.682305 3 S s
24 1.166711 1 Zn px 170 0.820804 3 S px
177 -0.737785 3 S py 134 -0.702951 2 S py
28 0.678279 1 Zn py 59 -0.624873 1 Zn dzz
Vector 65 Occ=0.000000D+00 E= 2.253074D-01
MO Center= 1.8D+00, 1.4D-01, 7.4D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.457530 3 S dyz 58 -0.595169 1 Zn dyz
172 0.467099 3 S pz 181 -0.456135 3 S pz
144 -0.436640 2 S pz 135 0.374789 2 S pz
155 0.361041 2 S dyz 186 0.321848 3 S dyz
56 -0.172932 1 Zn dxz 29 -0.169897 1 Zn pz
Vector 66 Occ=0.000000D+00 E= 2.274075D-01
MO Center= 4.8D-01, -2.3D-01, -1.6D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 12.200317 1 Zn px 169 -12.173692 3 S s
132 8.683250 2 S s 179 3.514133 3 S px
142 2.864960 2 S px 7 2.680209 1 Zn s
162 -2.284470 3 S s 170 1.674281 3 S px
125 1.562944 2 S s 27 1.146536 1 Zn px
Vector 67 Occ=0.000000D+00 E= 2.293990D-01
MO Center= 1.7D+00, 1.4D-01, 6.0D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 6.203513 1 Zn px 169 -6.171299 3 S s
132 4.699312 2 S s 179 2.113028 3 S px
142 1.432149 2 S px 162 -1.034459 3 S s
7 0.845011 1 Zn s 193 0.792965 3 S dzz
125 0.696034 2 S s 27 0.675683 1 Zn px
Vector 68 Occ=0.000000D+00 E= 2.488254D-01
MO Center= 2.8D-01, 1.8D-01, 2.3D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.953276 1 Zn s 132 -5.345785 2 S s
24 -3.582887 1 Zn px 143 -1.422778 2 S py
180 -1.402972 3 S py 169 1.354977 3 S s
133 -1.344837 2 S px 134 1.244278 2 S py
179 -1.216388 3 S px 171 1.125376 3 S py
Vector 69 Occ=0.000000D+00 E= 2.520959D-01
MO Center= -8.3D-02, 2.2D-01, -6.5D-07, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.637433 2 S pz 181 1.447859 3 S pz
172 -1.242781 3 S pz 135 -1.195799 2 S pz
153 0.958507 2 S dxz 190 -0.734233 3 S dxz
56 0.498783 1 Zn dxz 29 0.470956 1 Zn pz
178 -0.467594 3 S pz 17 -0.424044 1 Zn pz
Vector 70 Occ=0.000000D+00 E= 2.766881D-01
MO Center= -7.5D-01, 9.2D-02, 1.2D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.081154 1 Zn s 169 -6.589200 3 S s
125 5.856585 2 S s 132 -3.775277 2 S s
24 3.730581 1 Zn px 170 3.181129 3 S px
57 -2.057260 1 Zn dyy 59 -2.013957 1 Zn dzz
124 -1.805402 2 S s 151 -1.491310 2 S dxx
Vector 71 Occ=0.000000D+00 E= 2.962425D-01
MO Center= 6.9D-01, -4.7D-02, -2.9D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.686373 1 Zn s 132 -5.833126 2 S s
162 5.518794 3 S s 24 -4.247065 1 Zn px
125 -3.190890 2 S s 169 -3.058591 3 S s
133 -2.653910 2 S px 161 -1.823465 3 S s
57 -1.679821 1 Zn dyy 59 -1.646562 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 3.656273D-01
MO Center= 4.2D-01, 9.3D-02, -4.0D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.499865 1 Zn dxz 181 -1.727447 3 S pz
144 1.390451 2 S pz 50 -1.167449 1 Zn dxz
190 1.105477 3 S dxz 153 0.832508 2 S dxz
172 0.582843 3 S pz 32 0.528749 1 Zn dxz
135 -0.407649 2 S pz 38 -0.323811 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.766532D-01
MO Center= 8.8D-02, 2.4D-01, -4.7D-07, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.717174 1 Zn px 169 -4.712032 3 S s
54 3.115016 1 Zn dxx 55 2.741203 1 Zn dxy
162 -2.514348 3 S s 132 2.299572 2 S s
170 1.589206 3 S px 4 1.477529 1 Zn s
5 1.418721 1 Zn s 142 1.195171 2 S px
Vector 74 Occ=0.000000D+00 E= 3.838329D-01
MO Center= 2.9D-01, 2.9D-01, 3.7D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.091291 2 S s 24 3.469063 1 Zn px
54 -2.696420 1 Zn dxx 55 2.385172 1 Zn dxy
4 -1.707381 1 Zn s 133 1.639093 2 S px
5 -1.537807 1 Zn s 169 -1.370073 3 S s
180 -1.299002 3 S py 7 -1.135612 1 Zn s
Vector 75 Occ=0.000000D+00 E= 5.042569D-01
MO Center= 2.4D-02, 6.1D-02, 2.5D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.443003 1 Zn dyy 162 -1.290178 3 S s
125 -1.278490 2 S s 53 -1.254758 1 Zn dzz
57 -0.954429 1 Zn dyy 35 0.795261 1 Zn dzz
54 0.798768 1 Zn dxx 59 0.593332 1 Zn dzz
33 -0.560606 1 Zn dyy 4 -0.550137 1 Zn s
Vector 76 Occ=0.000000D+00 E= 5.043145D-01
MO Center= 2.8D-02, 6.2D-02, -3.4D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.711089 1 Zn dyz 58 -1.554979 1 Zn dyz
34 -1.362590 1 Zn dyz 40 0.658574 1 Zn dyz
109 0.275244 1 Zn gxxyz 116 0.275075 1 Zn gyyyz
118 0.274721 1 Zn gyzzz 46 -0.218447 1 Zn dyz
135 0.087029 2 S pz 172 0.086170 3 S pz
Vector 77 Occ=0.000000D+00 E= 5.224356D-01
MO Center= -9.3D-01, 5.3D-02, -2.0D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.292111 2 S s 162 10.491708 3 S s
54 -8.056733 1 Zn dxx 4 4.925049 1 Zn s
142 4.729695 2 S px 5 3.576523 1 Zn s
124 -2.848280 2 S s 179 -2.711884 3 S px
161 -1.951931 3 S s 133 -1.886544 2 S px
Vector 78 Occ=0.000000D+00 E= 5.501339D-01
MO Center= 1.0D+00, -3.3D-02, -3.6D-07, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.902952 3 S s 4 3.844764 1 Zn s
179 -3.757554 3 S px 5 3.532640 1 Zn s
7 -3.084614 1 Zn s 24 -2.812161 1 Zn px
59 2.408247 1 Zn dzz 15 -2.386492 1 Zn px
57 2.374390 1 Zn dyy 169 2.095071 3 S s
Vector 79 Occ=0.000000D+00 E= 5.969538D-01
MO Center= 8.9D-02, 6.9D-02, 2.9D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.792950 1 Zn dxz 56 -1.356144 1 Zn dxz
32 -1.307166 1 Zn dxz 190 0.726830 3 S dxz
38 0.627510 1 Zn dxz 153 0.565482 2 S dxz
112 0.263572 1 Zn gxyyz 114 0.263197 1 Zn gxzzz
107 0.254176 1 Zn gxxxz 172 0.224472 3 S pz
Vector 80 Occ=0.000000D+00 E= 6.072859D-01
MO Center= 1.0D-02, 3.1D-01, -2.0D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.154778 1 Zn s 54 -3.610201 1 Zn dxx
125 3.390781 2 S s 49 2.585958 1 Zn dxy
5 -2.515400 1 Zn s 57 -2.277844 1 Zn dyy
59 -2.259172 1 Zn dzz 4 -2.040214 1 Zn s
142 1.397673 2 S px 31 -1.197482 1 Zn dxy
Vector 81 Occ=0.000000D+00 E= 6.235659D-01
MO Center= 3.2D-01, 1.4D-01, -1.1D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.841064 1 Zn s 54 -10.874416 1 Zn dxx
5 -8.258007 1 Zn s 162 8.085369 3 S s
57 -7.371138 1 Zn dyy 59 -7.372353 1 Zn dzz
4 -6.724878 1 Zn s 125 4.612925 2 S s
179 -3.168200 3 S px 3 -3.140256 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.546558D-01
MO Center= 3.0D-02, 3.7D-02, -1.2D-06, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.079596 1 Zn s 81 1.563530 1 Zn fxxy
16 -1.554843 1 Zn py 86 1.391489 1 Zn fyyy
88 1.386689 1 Zn fyzz 25 1.370999 1 Zn py
54 -1.198375 1 Zn dxx 162 1.099143 3 S s
19 -0.994288 1 Zn py 125 0.907785 2 S s
Vector 83 Occ=0.000000D+00 E= 7.569160D-01
MO Center= 2.8D-02, 5.0D-02, 1.1D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.560345 1 Zn fxxz 17 1.543259 1 Zn pz
87 -1.386746 1 Zn fyyz 89 -1.381216 1 Zn fzzz
26 -1.363213 1 Zn pz 20 0.964576 1 Zn pz
14 0.873678 1 Zn pz 172 0.358831 3 S pz
23 -0.352375 1 Zn pz 135 0.328814 2 S pz
Vector 84 Occ=0.000000D+00 E= 8.004324D-01
MO Center= 9.8D-02, 1.9D-02, -1.9D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 7.814448 1 Zn px 169 -6.689238 3 S s
132 5.302041 2 S s 170 2.226249 3 S px
15 -2.168929 1 Zn px 80 1.770207 1 Zn fxxx
18 -1.681558 1 Zn px 83 1.685654 1 Zn fxyy
85 1.680526 1 Zn fxzz 133 1.674647 2 S px
Vector 85 Occ=0.000000D+00 E= 9.485557D-01
MO Center= 3.9D-02, -1.9D-02, -4.8D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.644196 1 Zn s 5 4.253181 1 Zn s
54 3.589569 1 Zn dxx 132 -2.808227 2 S s
48 -2.307960 1 Zn dxx 7 2.135631 1 Zn s
162 2.090453 3 S s 125 2.030700 2 S s
57 1.883677 1 Zn dyy 59 1.870019 1 Zn dzz
Vector 86 Occ=0.000000D+00 E= 1.258838D+00
MO Center= -6.9D-01, 2.0D-01, 1.7D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.916438 2 S s 162 -5.754626 3 S s
154 -3.137640 2 S dyy 151 -3.119567 2 S dxx
156 -3.128924 2 S dzz 24 2.351061 1 Zn px
191 2.092495 3 S dyy 193 2.096037 3 S dzz
188 1.983184 3 S dxx 7 1.333927 1 Zn s
Vector 87 Occ=0.000000D+00 E= 1.334688D+00
MO Center= -6.1D-01, 2.7D-01, 5.4D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.634457 3 S s 125 1.919959 2 S s
4 1.632129 1 Zn s 140 -1.264002 2 S py
81 -1.252893 1 Zn fxxy 143 1.139689 2 S py
137 1.132642 2 S py 7 1.062285 1 Zn s
188 -1.050740 3 S dxx 191 -0.993442 3 S dyy
Vector 88 Occ=0.000000D+00 E= 1.340226D+00
MO Center= -5.6D-01, 1.4D-01, -6.3D-06, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.389743 1 Zn fxxz 141 1.252830 2 S pz
144 -1.207631 2 S pz 138 -1.123857 2 S pz
135 0.817536 2 S pz 181 -0.782000 3 S pz
178 0.700241 3 S pz 175 -0.656238 3 S pz
172 0.584647 3 S pz 87 -0.528005 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.377547D+00
MO Center= 1.2D-01, 6.7D-02, -9.6D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.831293 1 Zn fxyz 181 -0.407197 3 S pz
178 0.393021 3 S pz 175 -0.364464 3 S pz
74 -0.264587 1 Zn fxyz 82 0.237311 1 Zn fxxz
172 0.234754 3 S pz 149 0.210741 2 S dyz
186 -0.199313 3 S dyz 56 0.174916 1 Zn dxz
Vector 90 Occ=0.000000D+00 E= 1.378068D+00
MO Center= 1.2D-01, 7.8D-02, 9.5D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.941734 1 Zn fxyy 85 -1.879367 1 Zn fxzz
162 -1.191074 3 S s 125 -0.570448 2 S s
4 -0.390663 1 Zn s 180 -0.361466 3 S py
188 0.362240 3 S dxx 7 -0.357856 1 Zn s
177 0.357776 3 S py 174 -0.340018 3 S py
Vector 91 Occ=0.000000D+00 E= 1.385237D+00
MO Center= 2.9D-02, 5.2D-02, 4.0D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.447619 1 Zn fyyz 89 -0.830831 1 Zn fzzz
77 -0.167473 1 Zn fyyz 84 0.126356 1 Zn fxyz
20 0.077826 1 Zn pz 67 0.067570 1 Zn fyyz
17 -0.063875 1 Zn pz 79 0.053848 1 Zn fzzz
186 -0.025673 3 S dyz
Vector 92 Occ=0.000000D+00 E= 1.385238D+00
MO Center= 2.9D-02, 5.2D-02, 1.5D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.456614 1 Zn fyzz 86 -0.821262 1 Zn fyyy
78 -0.165745 1 Zn fyzz 162 0.079237 3 S s
85 0.073516 1 Zn fxzz 19 0.072832 1 Zn py
83 -0.072865 1 Zn fxyy 16 -0.070372 1 Zn py
68 0.067789 1 Zn fyzz 76 0.055537 1 Zn fyyy
Vector 93 Occ=0.000000D+00 E= 1.408750D+00
MO Center= 3.5D-01, 2.9D-02, 8.3D-07, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 12.850990 3 S s 125 10.162285 2 S s
7 5.980935 1 Zn s 54 -5.326810 1 Zn dxx
188 -3.706071 3 S dxx 191 -3.264114 3 S dyy
193 -3.270166 3 S dzz 151 -2.815170 2 S dxx
132 -2.662965 2 S s 154 -2.474351 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.443189D+00
MO Center= -3.6D-02, 2.0D-01, -4.6D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.337193 3 S s 125 1.981741 2 S s
140 -1.275538 2 S py 177 1.259823 3 S py
174 -1.155331 3 S py 180 -1.129901 3 S py
7 1.122418 1 Zn s 137 1.114476 2 S py
54 -1.084060 1 Zn dxx 143 0.940405 2 S py
Vector 95 Occ=0.000000D+00 E= 1.443265D+00
MO Center= -2.0D-02, 2.0D-01, 9.4D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.372883 2 S pz 178 -1.346562 3 S pz
175 1.212612 3 S pz 138 -1.202250 2 S pz
181 1.119371 3 S pz 144 -1.086395 2 S pz
84 0.858196 1 Zn fxyz 172 -0.609437 3 S pz
135 0.580351 2 S pz 82 -0.477090 1 Zn fxxz
Vector 96 Occ=0.000000D+00 E= 1.524332D+00
MO Center= -1.7D-01, 1.7D-01, 1.3D-07, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.253693 1 Zn s 5 2.520070 1 Zn s
7 -2.312372 1 Zn s 169 1.937916 3 S s
54 1.854255 1 Zn dxx 57 1.635511 1 Zn dyy
59 1.636386 1 Zn dzz 142 -1.488382 2 S px
24 -1.474495 1 Zn px 3 1.354962 1 Zn s
Vector 97 Occ=0.000000D+00 E= 1.582891D+00
MO Center= 6.2D-01, 1.7D-01, -6.2D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 6.815214 1 Zn s 5 4.882728 1 Zn s
7 -4.106982 1 Zn s 54 4.030458 1 Zn dxx
57 3.219185 1 Zn dyy 59 3.223912 1 Zn dzz
3 3.135802 1 Zn s 48 2.854195 1 Zn dxx
51 2.273336 1 Zn dyy 53 2.272638 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.589827D+00
MO Center= 4.9D-01, 1.6D-01, 4.8D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.678825 1 Zn fxxz 178 -1.328652 3 S pz
175 1.099124 3 S pz 181 1.055299 3 S pz
141 -0.873089 2 S pz 144 0.741014 2 S pz
138 0.711826 2 S pz 172 -0.685822 3 S pz
135 -0.503983 2 S pz 89 -0.485081 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.601890D+00
MO Center= 2.7D-01, 7.1D-02, -9.1D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 13.957782 1 Zn s 5 10.171485 1 Zn s
7 -8.358366 1 Zn s 54 7.728755 1 Zn dxx
57 6.681518 1 Zn dyy 59 6.677230 1 Zn dzz
3 6.205403 1 Zn s 48 4.966905 1 Zn dxx
51 4.644346 1 Zn dyy 53 4.639756 1 Zn dzz
Vector 100 Occ=0.000000D+00 E= 1.810814D+00
MO Center= -5.0D-01, 2.1D-01, 2.9D-07, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.442024 1 Zn dxx 54 2.421026 1 Zn dxx
4 2.142642 1 Zn s 139 -1.986186 2 S px
162 -1.780192 3 S s 176 1.708072 3 S px
169 -1.436139 3 S s 3 1.321624 1 Zn s
136 1.118514 2 S px 24 1.017560 1 Zn px
Vector 101 Occ=0.000000D+00 E= 1.831125D+00
MO Center= -2.2D+00, 2.2D-01, -5.2D-08, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.896230 2 S dyz 155 -1.212634 2 S dyz
84 -0.531521 1 Zn fxyz 147 0.160211 2 S dxz
58 0.143369 1 Zn dyz 153 -0.101769 2 S dxz
186 -0.053272 3 S dyz 181 -0.045099 3 S pz
87 0.037681 1 Zn fyyz 82 -0.036624 1 Zn fxxz
Vector 102 Occ=0.000000D+00 E= 1.831788D+00
MO Center= -2.2D+00, 2.2D-01, -2.6D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 -0.944545 2 S dzz 148 0.923657 2 S dyy
156 0.698442 2 S dzz 154 -0.495590 2 S dyy
48 -0.424935 1 Zn dxx 139 0.349045 2 S px
83 -0.326510 1 Zn fxyy 176 -0.313648 3 S px
54 -0.301385 1 Zn dxx 4 -0.291718 1 Zn s
Vector 103 Occ=0.000000D+00 E= 1.906532D+00
MO Center= 2.2D+00, 2.0D-01, -4.3D-08, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.902035 3 S dyz 192 -1.211759 3 S dyz
84 0.503019 1 Zn fxyz 58 0.150618 1 Zn dyz
184 -0.144587 3 S dxz 190 0.090401 3 S dxz
149 0.079182 2 S dyz 155 -0.059802 2 S dyz
87 0.037751 1 Zn fyyz 144 -0.036749 2 S pz
Vector 104 Occ=0.000000D+00 E= 1.907857D+00
MO Center= 2.2D+00, 2.0D-01, 8.0D-08, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.958413 3 S dzz 185 0.932861 3 S dyy
193 0.661574 3 S dzz 191 -0.543208 3 S dyy
83 0.464309 1 Zn fxyy 24 0.419448 1 Zn px
169 -0.345980 3 S s 132 0.302657 2 S s
176 -0.164400 3 S px 125 0.156234 2 S s
Vector 105 Occ=0.000000D+00 E= 1.936242D+00
MO Center= 5.4D-01, 8.9D-02, -1.3D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.050458 1 Zn px 169 -3.096434 3 S s
132 3.010545 2 S s 125 2.196850 2 S s
85 1.908771 1 Zn fxzz 176 -1.838961 3 S px
83 1.795995 1 Zn fxyy 48 -1.136427 1 Zn dxx
15 -1.129395 1 Zn px 142 0.950921 2 S px
Vector 106 Occ=0.000000D+00 E= 1.997418D+00
MO Center= -2.0D+00, 2.0D-01, 5.4D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.795355 2 S dxy 162 1.622338 3 S s
152 -1.514096 2 S dxy 24 -1.152468 1 Zn px
132 -0.941254 2 S s 54 -0.897234 1 Zn dxx
81 0.807363 1 Zn fxxy 169 0.771060 3 S s
7 0.625872 1 Zn s 125 0.622225 2 S s
Vector 107 Occ=0.000000D+00 E= 2.000340D+00
MO Center= -2.0D+00, 2.0D-01, -6.2D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.837527 2 S dxz 153 -1.517134 2 S dxz
82 0.845323 1 Zn fxxz 56 -0.499160 1 Zn dxz
89 -0.349460 1 Zn fzzz 87 -0.341997 1 Zn fyyz
144 -0.304124 2 S pz 181 0.251231 3 S pz
50 -0.217084 1 Zn dxz 17 0.177324 1 Zn pz
Vector 108 Occ=0.000000D+00 E= 2.056577D+00
MO Center= 2.0D+00, 1.9D-01, 3.3D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.862499 3 S dxz 190 -1.619629 3 S dxz
38 -0.664167 1 Zn dxz 50 -0.666035 1 Zn dxz
82 -0.642351 1 Zn fxxz 32 0.620977 1 Zn dxz
56 -0.512907 1 Zn dxz 181 0.370190 3 S pz
153 -0.305055 2 S dxz 147 0.302379 2 S dxz
Vector 109 Occ=0.000000D+00 E= 2.066014D+00
MO Center= 2.0D+00, 1.7D-01, -2.5D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.836171 3 S dxy 189 -1.623322 3 S dxy
125 -1.350522 2 S s 37 -0.872825 1 Zn dxy
31 0.793397 1 Zn dxy 54 0.778595 1 Zn dxx
49 -0.755830 1 Zn dxy 24 -0.736340 1 Zn px
169 0.667316 3 S s 81 -0.626427 1 Zn fxxy
Vector 110 Occ=0.000000D+00 E= 2.086974D+00
MO Center= 2.9D-02, 6.0D-02, -1.0D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.677885 1 Zn dyz 34 -3.924089 1 Zn dyz
52 2.362789 1 Zn dyz 109 1.509593 1 Zn gxxyz
116 1.508222 1 Zn gyyyz 118 1.509629 1 Zn gyzzz
46 -1.369847 1 Zn dyz 58 -0.790029 1 Zn dyz
94 0.212875 1 Zn gxxyz 101 0.213436 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.086990D+00
MO Center= 2.9D-02, 6.0D-02, -3.3D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.363004 1 Zn dyy 41 -2.314387 1 Zn dzz
33 -1.979176 1 Zn dyy 35 1.944507 1 Zn dzz
51 1.180276 1 Zn dyy 53 -1.182312 1 Zn dzz
110 -0.759117 1 Zn gxxzz 115 0.762725 1 Zn gyyyy
108 0.750334 1 Zn gxxyy 119 -0.746032 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.161053D+00
MO Center= 5.0D-02, 4.8D-02, 2.3D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.837395 1 Zn dxz 32 -4.105942 1 Zn dxz
50 2.752943 1 Zn dxz 112 1.550267 1 Zn gxyyz
114 1.552231 1 Zn gxzzz 107 1.538697 1 Zn gxxxz
44 -1.419746 1 Zn dxz 56 -1.264391 1 Zn dxz
181 0.263486 3 S pz 144 -0.248131 2 S pz
Vector 113 Occ=0.000000D+00 E= 2.167318D+00
MO Center= 5.8D-02, 1.3D-01, -2.3D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.783223 1 Zn dxy 31 -4.066087 1 Zn dxy
49 2.789817 1 Zn dxy 24 -1.867472 1 Zn px
169 1.615863 3 S s 111 1.532010 1 Zn gxyyy
113 1.533931 1 Zn gxyzz 106 1.519873 1 Zn gxxxy
43 -1.404427 1 Zn dxy 55 -1.384454 1 Zn dxy
Vector 114 Occ=0.000000D+00 E= 2.221324D+00
MO Center= -2.1D-01, 9.8D-02, -1.3D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.310816 1 Zn dxx 4 -3.164708 1 Zn s
5 -3.024441 1 Zn s 162 -2.216899 3 S s
139 -2.176683 2 S px 125 -2.125792 2 S s
176 2.104508 3 S px 36 1.862261 1 Zn dxx
35 1.693866 1 Zn dzz 33 1.658382 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.326874D+00
MO Center= -3.1D-02, 1.6D-01, 9.6D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.192142 1 Zn px 125 1.916577 2 S s
85 -1.846566 1 Zn fxzz 83 -1.806061 1 Zn fxyy
162 -1.793771 3 S s 18 1.652028 1 Zn px
176 1.634058 3 S px 188 -1.333491 3 S dxx
124 -1.043412 2 S s 139 1.021128 2 S px
Vector 116 Occ=0.000000D+00 E= 2.463470D+00
MO Center= 3.6D-01, 7.9D-02, 5.1D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.085455 3 S s 54 -3.630748 1 Zn dxx
125 3.243138 2 S s 36 2.537682 1 Zn dxx
30 -2.220897 1 Zn dxx 7 -1.867881 1 Zn s
169 1.689362 3 S s 161 -1.435161 3 S s
179 -1.332959 3 S px 48 1.199586 1 Zn dxx
Vector 117 Occ=0.000000D+00 E= 3.566400D+00
MO Center= -9.8D-01, 2.0D-01, 2.0D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.806519 2 S s 124 6.434046 2 S s
161 -3.985711 3 S s 162 -3.371789 3 S s
151 -3.071976 2 S dxx 154 -3.033304 2 S dyy
156 -3.030099 2 S dzz 123 -2.633352 2 S s
145 -2.371460 2 S dxx 148 -2.374841 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.677167D+00
MO Center= 8.4D-01, 2.0D-01, 2.0D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.715888 3 S s 125 6.314222 2 S s
161 6.071727 3 S s 7 4.903868 1 Zn s
124 3.915187 2 S s 188 -3.455421 3 S dxx
191 -3.308288 3 S dyy 193 -3.312110 3 S dzz
54 -3.169982 1 Zn dxx 160 -2.691627 3 S s
Vector 119 Occ=0.000000D+00 E= 3.741224D+00
MO Center= 2.9D-02, 5.0D-02, -8.3D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464685 1 Zn fxxz 77 1.415331 1 Zn fyyz
79 1.410360 1 Zn fzzz 14 -1.218817 1 Zn pz
87 -0.937673 1 Zn fyyz 89 -0.935968 1 Zn fzzz
82 -0.922458 1 Zn fxxz 17 0.542177 1 Zn pz
26 -0.502113 1 Zn pz 23 -0.398108 1 Zn pz
Vector 120 Occ=0.000000D+00 E= 3.743374D+00
MO Center= 4.6D-02, 4.4D-02, 8.0D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.966283 3 S s 125 1.648562 2 S s
7 1.464018 1 Zn s 71 -1.436803 1 Zn fxxy
76 -1.391211 1 Zn fyyy 78 -1.386313 1 Zn fyzz
13 1.191832 1 Zn py 161 0.995771 3 S s
54 -0.949164 1 Zn dxx 81 0.938518 1 Zn fxxy
Vector 121 Occ=0.000000D+00 E= 3.922651D+00
MO Center= 1.2D-01, 5.7D-02, -3.3D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.065297 1 Zn px 132 1.558031 2 S s
162 -1.553679 3 S s 161 -1.535962 3 S s
73 -1.503461 1 Zn fxyy 75 -1.502411 1 Zn fxzz
169 -1.351601 3 S s 70 -1.272891 1 Zn fxxx
12 1.168655 1 Zn px 80 1.093032 1 Zn fxxx
Vector 122 Occ=0.000000D+00 E= 4.199769D+00
MO Center= 1.1D-02, 4.6D-02, 1.1D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.395934 1 Zn s 3 14.627958 1 Zn s
48 11.269240 1 Zn dxx 51 11.009468 1 Zn dyy
53 11.007801 1 Zn dzz 6 -10.542924 1 Zn s
5 9.324575 1 Zn s 7 -6.549468 1 Zn s
54 6.407427 1 Zn dxx 57 6.180686 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.666685D+00
MO Center= 2.8D-02, 5.1D-02, -3.1D-09, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.840095 1 Zn fyyz 87 -1.566990 1 Zn fyyz
79 -0.939857 1 Zn fzzz 89 0.522963 1 Zn fzzz
67 0.158781 1 Zn fyyz 74 -0.054122 1 Zn fxyz
69 -0.052699 1 Zn fzzz 20 -0.038534 1 Zn pz
17 0.033960 1 Zn pz 84 0.029888 1 Zn fxyz
Vector 124 Occ=0.000000D+00 E= 4.666686D+00
MO Center= 2.8D-02, 5.1D-02, -3.0D-09, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.831214 1 Zn fyzz 88 -1.561763 1 Zn fyzz
76 -0.948760 1 Zn fyyy 86 0.528203 1 Zn fyyy
68 0.158389 1 Zn fyzz 66 -0.053093 1 Zn fyyy
19 -0.039029 1 Zn py 16 0.034806 1 Zn py
73 0.027635 1 Zn fxyy 75 -0.026859 1 Zn fxzz
Vector 125 Occ=0.000000D+00 E= 4.677295D+00
MO Center= 2.9D-02, 5.5D-02, -5.4D-09, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635138 1 Zn fxyz 84 -2.585837 1 Zn fxyz
64 0.259818 1 Zn fxyz 192 0.075541 3 S dyz
155 -0.059707 2 S dyz 56 -0.045613 1 Zn dxz
153 -0.045303 2 S dxz 190 -0.043113 3 S dxz
186 -0.041379 3 S dyz 77 0.040282 1 Zn fyyz
Vector 126 Occ=0.000000D+00 E= 4.677353D+00
MO Center= 2.9D-02, 5.5D-02, -1.3D-09, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.332518 1 Zn fxyy 75 -2.302537 1 Zn fxzz
83 -1.299224 1 Zn fxyy 85 1.286768 1 Zn fxzz
63 0.130669 1 Zn fxyy 65 -0.129146 1 Zn fxzz
24 -0.061046 1 Zn px 55 -0.051638 1 Zn dxy
169 0.049057 3 S s 193 -0.045374 3 S dzz
Vector 127 Occ=0.000000D+00 E= 4.782746D+00
MO Center= 3.2D-02, 5.2D-02, 2.0D-07, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.960664 1 Zn fxxz 82 -1.775942 1 Zn fxxz
79 -0.768350 1 Zn fzzz 77 -0.735752 1 Zn fyyz
89 0.549517 1 Zn fzzz 87 0.530219 1 Zn fyyz
190 -0.272447 3 S dxz 153 0.230349 2 S dxz
62 0.168933 1 Zn fxxz 178 0.134559 3 S pz
Vector 128 Occ=0.000000D+00 E= 4.796701D+00
MO Center= 3.2D-02, 8.0D-02, -2.0D-07, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.973185 1 Zn fxxy 81 -1.815567 1 Zn fxxy
78 -0.777935 1 Zn fyzz 76 -0.748570 1 Zn fyyy
48 -0.614289 1 Zn dxx 88 0.570759 1 Zn fyzz
86 0.553205 1 Zn fyyy 3 -0.302846 1 Zn s
4 -0.297041 1 Zn s 6 0.270702 1 Zn s
Vector 129 Occ=0.000000D+00 E= 5.072254D+00
MO Center= 3.2D-02, 4.5D-02, 2.1D-09, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.959481 1 Zn fxzz 83 1.926273 1 Zn fxyy
75 -1.750350 1 Zn fxzz 73 -1.708735 1 Zn fxyy
70 1.440942 1 Zn fxxx 15 -1.120983 1 Zn px
24 1.097393 1 Zn px 162 1.021597 3 S s
169 -1.017222 3 S s 18 -0.771079 1 Zn px
Vector 130 Occ=0.000000D+00 E= 5.994965D+00
MO Center= 2.9D-02, 5.4D-02, -9.8D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.291708 1 Zn dyz 40 -3.934242 1 Zn dyz
109 -3.378392 1 Zn gxxyz 116 -3.393005 1 Zn gyyyz
118 -3.389642 1 Zn gyzzz 46 1.672396 1 Zn dyz
52 -1.350030 1 Zn dyz 58 0.402154 1 Zn dyz
94 -0.064883 1 Zn gxxyz 103 -0.062784 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.994970D+00
MO Center= 2.9D-02, 5.4D-02, 4.2D-09, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.659226 1 Zn dyy 35 -2.632340 1 Zn dzz
39 -1.984155 1 Zn dyy 41 1.949992 1 Zn dzz
115 -1.709756 1 Zn gyyyy 108 -1.689396 1 Zn gxxyy
110 1.688905 1 Zn gxxzz 119 1.681463 1 Zn gzzzz
45 0.845889 1 Zn dyy 47 -0.826465 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.052874D+00
MO Center= 2.7D-02, 5.0D-02, 5.5D-07, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.506558 1 Zn dxz 38 -4.148691 1 Zn dxz
112 -3.500290 1 Zn gxyyz 114 -3.498131 1 Zn gxzzz
107 -3.416275 1 Zn gxxxz 44 1.748575 1 Zn dxz
50 -1.599981 1 Zn dxz 56 0.642022 1 Zn dxz
181 -0.102584 3 S pz 144 0.098889 2 S pz
Vector 133 Occ=0.000000D+00 E= 6.055621D+00
MO Center= 2.7D-02, 6.3D-02, -5.4D-07, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.523431 1 Zn dxy 37 -4.165550 1 Zn dxy
111 -3.507370 1 Zn gxyyy 113 -3.505195 1 Zn gxyzz
106 -3.418352 1 Zn gxxxy 43 1.754531 1 Zn dxy
49 -1.625322 1 Zn dxy 55 0.688924 1 Zn dxy
24 0.676052 1 Zn px 169 -0.576103 3 S s
Vector 134 Occ=0.000000D+00 E= 6.213030D+00
MO Center= 2.9D-02, 3.8D-02, 2.5D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.577346 1 Zn dxx 36 -2.857831 1 Zn dxx
105 -2.121086 1 Zn gxxxx 117 2.070672 1 Zn gyyzz
54 2.035683 1 Zn dxx 35 -1.829009 1 Zn dzz
162 -1.818128 3 S s 33 -1.782606 1 Zn dyy
48 -1.487194 1 Zn dxx 125 -1.404797 2 S s
Vector 135 Occ=0.000000D+00 E= 7.083327D+00
MO Center= 2.9D-02, 5.2D-02, 2.6D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.917846 1 Zn gyyzz 115 -0.844596 1 Zn gyyyy
102 -0.715384 1 Zn gyyzz 119 -0.706759 1 Zn gzzzz
108 0.491181 1 Zn gxxyy 4 -0.458840 1 Zn s
110 -0.349089 1 Zn gxxzz 48 -0.168582 1 Zn dxx
51 -0.165930 1 Zn dyy 53 -0.166451 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.083351D+00
MO Center= 2.9D-02, 5.2D-02, 2.7D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.372785 1 Zn gyyyz 118 -3.096275 1 Zn gyzzz
109 -0.842965 1 Zn gxxyz 101 -0.519365 1 Zn gyyyz
103 0.475970 1 Zn gyzzz 94 0.129286 1 Zn gxxyz
112 -0.050102 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.085558D+00
MO Center= 2.9D-02, 5.2D-02, 3.7D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.729811 1 Zn gxyzz 111 -2.456698 1 Zn gxyyy
98 -1.034329 1 Zn gxyzz 96 0.378948 1 Zn gxyyy
106 0.224298 1 Zn gxxxy 108 -0.100249 1 Zn gxxyy
110 0.100437 1 Zn gxxzz 117 0.048915 1 Zn gyyzz
91 -0.033447 1 Zn gxxxy
Vector 138 Occ=0.000000D+00 E= 7.085559D+00
MO Center= 2.9D-02, 5.2D-02, 5.3D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.049737 1 Zn gxyyz 114 -2.137003 1 Zn gxzzz
97 -1.085475 1 Zn gxyyz 99 0.327837 1 Zn gxzzz
107 -0.222945 1 Zn gxxxz 109 0.198110 1 Zn gxxyz
118 -0.064814 1 Zn gyzzz 92 0.033325 1 Zn gxxxz
94 -0.030448 1 Zn gxxyz
Vector 139 Occ=0.000000D+00 E= 7.086808D+00
MO Center= 2.9D-02, 5.2D-02, 7.0D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.739867 1 Zn gxxyy 110 -3.594765 1 Zn gxxzz
119 0.684267 1 Zn gzzzz 117 -0.586250 1 Zn gyyzz
93 -0.582573 1 Zn gxxyy 95 0.544859 1 Zn gxxzz
115 -0.532634 1 Zn gyyyy 113 0.229107 1 Zn gxyzz
104 -0.109177 1 Zn gzzzz 102 0.083404 1 Zn gyyzz
Vector 140 Occ=0.000000D+00 E= 7.086848D+00
MO Center= 2.9D-02, 5.2D-02, 2.2D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.336867 1 Zn gxxyz 118 -1.587433 1 Zn gyzzz
94 -1.127771 1 Zn gxxyz 116 -0.847163 1 Zn gyyyz
103 0.245239 1 Zn gyzzz 112 -0.164566 1 Zn gxyyz
101 0.131357 1 Zn gyyyz 114 0.098732 1 Zn gxzzz
107 -0.043563 1 Zn gxxxz 97 0.025345 1 Zn gxyyz
Vector 141 Occ=0.000000D+00 E= 7.097648D+00
MO Center= 3.0D-02, 5.2D-02, -5.4D-07, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.538241 1 Zn gxxxz 114 -2.685263 1 Zn gxzzz
112 -2.110367 1 Zn gxyyz 92 -0.529416 1 Zn gxxxz
99 0.425695 1 Zn gxzzz 97 0.337399 1 Zn gxyyz
32 -0.125374 1 Zn dxz 38 0.106040 1 Zn dxz
109 0.106561 1 Zn gxxyz 190 0.076660 3 S dxz
Vector 142 Occ=0.000000D+00 E= 7.097716D+00
MO Center= 3.0D-02, 5.2D-02, 5.4D-07, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.543613 1 Zn gxxxy 113 -2.969467 1 Zn gxyzz
111 -2.391696 1 Zn gxyyy 91 -0.528922 1 Zn gxxxy
98 0.470512 1 Zn gxyzz 96 0.381777 1 Zn gxyyy
31 -0.137261 1 Zn dxy 37 0.116263 1 Zn dxy
49 0.091398 1 Zn dxy 108 0.075463 1 Zn gxxyy
Vector 143 Occ=0.000000D+00 E= 7.165593D+00
MO Center= 2.8D-02, 5.2D-02, -1.4D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.059730 1 Zn gxxzz 108 2.863443 1 Zn gxxyy
105 -1.427171 1 Zn gxxxx 117 -0.848874 1 Zn gyyzz
48 -0.658851 1 Zn dxx 5 0.570734 1 Zn s
3 0.563849 1 Zn s 95 -0.564694 1 Zn gxxzz
93 -0.535012 1 Zn gxxyy 36 -0.443826 1 Zn dxx
Vector 144 Occ=0.000000D+00 E= 8.059212D+00
MO Center= 3.0D-02, 4.6D-02, 1.1D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.454372 1 Zn s 3 27.407070 1 Zn s
6 -24.404961 1 Zn s 48 20.182107 1 Zn dxx
51 19.842735 1 Zn dyy 53 19.839889 1 Zn dzz
108 -17.447649 1 Zn gxxyy 110 -17.450220 1 Zn gxxzz
117 -17.478260 1 Zn gyyzz 39 -11.924465 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.199482D+01
MO Center= -1.8D+00, 2.2D-01, -3.7D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.842442 2 S s 125 3.712850 2 S s
122 -3.006664 2 S s 145 -2.291568 2 S dxx
148 -2.283187 2 S dyy 150 -2.283588 2 S dzz
161 -1.723300 3 S s 154 -1.711083 2 S dyy
156 -1.710852 2 S dzz 151 -1.689008 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.207997D+01
MO Center= 1.7D+00, 2.0D-01, -1.2D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.803424 3 S s 162 4.417361 3 S s
159 -3.005888 3 S s 182 -2.324289 3 S dxx
185 -2.319863 3 S dyy 187 -2.317941 3 S dzz
125 2.174884 2 S s 7 1.907197 1 Zn s
188 -1.835252 3 S dxx 191 -1.829495 3 S dyy
Vector 147 Occ=0.000000D+00 E= 1.542403D+01
MO Center= 2.8D-02, 3.3D-02, -1.1D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.512942 1 Zn gxxyy 115 1.512068 1 Zn gyyyy
110 -1.458963 1 Zn gxxzz 119 -1.460491 1 Zn gzzzz
39 1.354323 1 Zn dyy 41 -1.317273 1 Zn dzz
95 0.935095 1 Zn gxxzz 100 -0.925675 1 Zn gyyyy
104 0.922468 1 Zn gzzzz 93 -0.910365 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542404D+01
MO Center= 2.8D-02, 3.3D-02, -1.5D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.972105 1 Zn gxxyz 116 2.972905 1 Zn gyyyz
118 2.972613 1 Zn gyzzz 40 2.671765 1 Zn dyz
94 -1.845592 1 Zn gxxyz 101 -1.848766 1 Zn gyyyz
103 -1.847766 1 Zn gyzzz 34 -1.480894 1 Zn dyz
14 0.758596 1 Zn pz 52 0.676840 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546485D+01
MO Center= -1.0D-01, 5.7D-02, -4.5D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.048204 1 Zn pz 23 5.156834 1 Zn pz
72 -4.188565 1 Zn fxxz 77 -4.183943 1 Zn fyyz
79 -4.182913 1 Zn fzzz 17 3.124421 1 Zn pz
107 2.754138 1 Zn gxxxz 112 2.751981 1 Zn gxyyz
114 2.751846 1 Zn gxzzz 82 -2.736637 1 Zn fxxz
Vector 150 Occ=0.000000D+00 E= 1.546651D+01
MO Center= -1.3D-01, 4.4D-02, 4.5D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 8.128579 1 Zn py 22 6.931998 1 Zn py
71 -5.634370 1 Zn fxxy 76 -5.622200 1 Zn fyyy
78 -5.620546 1 Zn fyzz 16 4.198281 1 Zn py
81 -3.676046 1 Zn fxxy 86 -3.681706 1 Zn fyyy
88 -3.682367 1 Zn fyzz 19 2.910150 1 Zn py
Vector 151 Occ=0.000000D+00 E= 1.547012D+01
MO Center= 1.6D-01, 6.7D-02, -3.0D-06, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.088811 1 Zn pz 23 11.160441 1 Zn pz
72 -9.098176 1 Zn fxxz 77 -9.047365 1 Zn fyyz
79 -9.043615 1 Zn fzzz 17 6.758647 1 Zn pz
82 -5.916058 1 Zn fxxz 87 -5.929564 1 Zn fyyz
89 -5.931047 1 Zn fzzz 20 4.689046 1 Zn pz
Vector 152 Occ=0.000000D+00 E= 1.547057D+01
MO Center= 1.9D-01, 4.7D-02, 3.1D-06, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 11.864196 1 Zn py 22 10.117670 1 Zn py
71 -8.247708 1 Zn fxxy 76 -8.200086 1 Zn fyyy
78 -8.196524 1 Zn fyzz 16 6.125845 1 Zn py
81 -5.360906 1 Zn fxxy 86 -5.374301 1 Zn fyyy
88 -5.375708 1 Zn fyzz 19 4.247081 1 Zn py
Vector 153 Occ=0.000000D+00 E= 1.556826D+01
MO Center= -1.5D-02, 7.0D-02, 2.8D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.130039 1 Zn px 21 12.134923 1 Zn px
73 -9.996974 1 Zn fxyy 75 -9.977255 1 Zn fxzz
70 -9.735373 1 Zn fxxx 15 7.235198 1 Zn px
80 -6.352874 1 Zn fxxx 83 -6.266259 1 Zn fxyy
85 -6.274619 1 Zn fxzz 18 4.925892 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.557895D+01
MO Center= 5.2D-02, 9.7D-02, -3.5D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 2.747221 1 Zn gyyzz 36 -1.470122 1 Zn dxx
119 1.379817 1 Zn gzzzz 115 1.367475 1 Zn gyyyy
48 -1.339805 1 Zn dxx 105 -1.318965 1 Zn gxxxx
41 1.238173 1 Zn dzz 39 1.227016 1 Zn dyy
12 1.175779 1 Zn px 90 1.158650 1 Zn gxxxx
Vector 155 Occ=0.000000D+00 E= 1.560680D+01
MO Center= 2.9D-02, 5.2D-02, 2.7D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.615374 1 Zn fyyz 77 -1.488545 1 Zn fyyz
69 -0.860947 1 Zn fzzz 87 0.628308 1 Zn fyyz
79 0.514508 1 Zn fzzz 89 -0.192650 1 Zn fzzz
64 -0.056931 1 Zn fxyz 72 0.034629 1 Zn fxxz
74 0.032820 1 Zn fxyz 62 -0.027540 1 Zn fxxz
Vector 156 Occ=0.000000D+00 E= 1.560680D+01
MO Center= 2.9D-02, 5.2D-02, 1.9D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.600759 1 Zn fyzz 78 -1.522721 1 Zn fyzz
66 -0.875569 1 Zn fyyy 88 0.597889 1 Zn fyzz
76 0.480337 1 Zn fyyy 86 -0.223073 1 Zn fyyy
71 -0.035890 1 Zn fxxy 13 0.034181 1 Zn py
63 0.029791 1 Zn fxyy 65 -0.028837 1 Zn fxzz
Vector 157 Occ=0.000000D+00 E= 1.561363D+01
MO Center= 2.9D-02, 5.0D-02, 3.2D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.257643 1 Zn fxyz 74 -2.458851 1 Zn fxyz
84 1.015416 1 Zn fxyz 38 0.047492 1 Zn dxz
112 0.046956 1 Zn gxyyz 107 0.046298 1 Zn gxxxz
114 0.045424 1 Zn gxzzz 67 0.041716 1 Zn fyyz
77 -0.034685 1 Zn fyyz 62 -0.031382 1 Zn fxxz
Vector 158 Occ=0.000000D+00 E= 1.561366D+01
MO Center= 2.9D-02, 5.0D-02, 3.4D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.143863 1 Zn fxyy 65 -2.113537 1 Zn fxzz
75 1.303638 1 Zn fxzz 73 -1.155111 1 Zn fxyy
83 0.561307 1 Zn fxyy 85 -0.454125 1 Zn fxzz
12 -0.114771 1 Zn px 21 -0.099951 1 Zn px
70 0.084884 1 Zn fxxx 15 -0.056681 1 Zn px
Vector 159 Occ=0.000000D+00 E= 1.564565D+01
MO Center= 5.0D-02, 5.1D-02, 2.4D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.663203 1 Zn gxxyy 110 7.679203 1 Zn gxxzz
117 7.465165 1 Zn gyyzz 6 7.182010 1 Zn s
4 -4.832775 1 Zn s 30 -3.994972 1 Zn dxx
105 3.941384 1 Zn gxxxx 33 -3.848339 1 Zn dyy
35 -3.857256 1 Zn dzz 115 3.725094 1 Zn gyyyy
Vector 160 Occ=0.000000D+00 E= 1.566447D+01
MO Center= 2.7D-02, 5.3D-02, -2.5D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707837 1 Zn fxxz 72 -1.311281 1 Zn fxxz
82 0.882255 1 Zn fxxz 79 0.689178 1 Zn fzzz
69 -0.668403 1 Zn fzzz 77 0.667456 1 Zn fyyz
67 -0.631175 1 Zn fyyz 14 -0.396375 1 Zn pz
23 -0.357102 1 Zn pz 17 -0.189008 1 Zn pz
Vector 161 Occ=0.000000D+00 E= 1.567681D+01
MO Center= 2.6D-02, 2.3D-02, 2.5D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.619051 1 Zn fxxy 71 -1.447548 1 Zn fxxy
108 1.130393 1 Zn gxxyy 110 1.099686 1 Zn gxxzz
105 0.867646 1 Zn gxxxx 30 -0.797332 1 Zn dxx
81 0.770375 1 Zn fxxy 6 0.758466 1 Zn s
68 -0.670681 1 Zn fyzz 36 0.653017 1 Zn dxx
Vector 162 Occ=0.000000D+00 E= 1.582441D+01
MO Center= 2.8D-02, 5.3D-02, -8.0D-10, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.594092 1 Zn px 70 -2.412320 1 Zn fxxx
21 2.017603 1 Zn px 85 -1.854618 1 Zn fxzz
83 -1.842370 1 Zn fxyy 65 -1.733428 1 Zn fxzz
63 -1.700841 1 Zn fxyy 15 1.652788 1 Zn px
18 1.127296 1 Zn px 60 1.005378 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.700554D+01
MO Center= -2.2D+00, 2.2D-01, 1.9D-08, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.357545 2 S py 127 -1.194082 2 S py
137 -0.938632 2 S py 140 0.583672 2 S py
143 -0.411247 2 S py 134 0.249041 2 S py
167 -0.209804 3 S py 164 0.185496 3 S py
174 0.141014 3 S py 71 0.101903 1 Zn fxxy
Vector 164 Occ=0.000000D+00 E= 1.701138D+01
MO Center= -2.1D+00, 2.2D-01, -2.1D-08, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.349885 2 S pz 128 -1.187280 2 S pz
138 -0.933234 2 S pz 141 0.579701 2 S pz
144 -0.406927 2 S pz 168 -0.271271 3 S pz
135 0.246433 2 S pz 165 0.239518 3 S pz
175 0.183226 3 S pz 178 -0.105493 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.707116D+01
MO Center= 2.1D+00, 2.0D-01, 7.8D-10, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.350635 3 S pz 165 -1.187282 3 S pz
175 -0.937528 3 S pz 178 0.588430 3 S pz
181 -0.419775 3 S pz 131 0.272860 2 S pz
172 0.267916 3 S pz 128 -0.238957 2 S pz
138 -0.193484 2 S pz 72 0.153433 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707771D+01
MO Center= 2.1D+00, 2.0D-01, 5.2D-10, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.357968 3 S py 164 -1.194276 3 S py
174 -0.942818 3 S py 177 0.591041 3 S py
180 -0.420946 3 S py 171 0.265487 3 S py
130 0.208423 2 S py 127 -0.182378 2 S py
137 -0.148512 2 S py 71 0.147074 1 Zn fxxy
Vector 167 Occ=0.000000D+00 E= 1.724174D+01
MO Center= -9.8D-01, 2.1D-01, 2.0D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.183494 2 S px 126 -1.023802 2 S px
24 -0.946928 1 Zn px 169 0.935464 3 S s
136 -0.911173 2 S px 12 0.761922 1 Zn px
139 0.751552 2 S px 166 0.743359 3 S px
132 -0.716549 2 S s 163 -0.645062 3 S px
Vector 168 Occ=0.000000D+00 E= 1.739912D+01
MO Center= 9.5D-01, 2.0D-01, 2.7D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.242480 3 S s 166 -1.193844 3 S px
125 1.060039 2 S s 163 1.024600 3 S px
173 0.967113 3 S px 176 -0.948071 3 S px
4 0.833404 1 Zn s 7 -0.753519 1 Zn s
129 0.751204 2 S px 54 -0.672557 1 Zn dxx
Vector 169 Occ=0.000000D+00 E= 1.934943D+01
MO Center= 2.9D-02, 5.2D-02, 5.9D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.960142 1 Zn gyyyz 103 -3.668656 1 Zn gyzzz
116 -2.154847 1 Zn gyyyz 118 1.996941 1 Zn gyzzz
94 -0.876183 1 Zn gxxyz 109 0.477224 1 Zn gxxyz
97 -0.166007 1 Zn gxyyz 112 0.090337 1 Zn gxyyz
99 0.044609 1 Zn gxzzz
Vector 170 Occ=0.000000D+00 E= 1.934943D+01
MO Center= 2.9D-02, 5.2D-02, 5.8D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.722269 1 Zn gyyzz 117 -3.099128 1 Zn gyyzz
100 -1.026180 1 Zn gyyyy 104 -0.880254 1 Zn gzzzz
115 0.565830 1 Zn gyyyy 119 0.486779 1 Zn gzzzz
93 0.447395 1 Zn gxxyy 95 -0.429877 1 Zn gxxzz
110 0.249231 1 Zn gxxzz 108 -0.228587 1 Zn gxxyy
Vector 171 Occ=0.000000D+00 E= 1.935127D+01
MO Center= 2.9D-02, 5.2D-02, 9.8D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.274293 1 Zn gxyyz 112 -4.502516 1 Zn gxyyz
99 -2.555125 1 Zn gxzzz 114 1.391279 1 Zn gxzzz
92 -0.203685 1 Zn gxxxz 107 0.111702 1 Zn gxxxz
94 0.110798 1 Zn gxxyz 103 -0.098637 1 Zn gyzzz
101 0.061745 1 Zn gyyyz 109 -0.060312 1 Zn gxxyz
Vector 172 Occ=0.000000D+00 E= 1.935127D+01
MO Center= 2.9D-02, 5.2D-02, 9.6D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.979224 1 Zn gxyzz 113 -4.343297 1 Zn gxyzz
96 -2.851641 1 Zn gxyyy 111 1.551285 1 Zn gxyyy
91 0.192611 1 Zn gxxxy 102 0.119604 1 Zn gyyzz
106 -0.105712 1 Zn gxxxy 117 -0.064680 1 Zn gyyzz
95 0.055948 1 Zn gxxzz 93 -0.054230 1 Zn gxxyy
Vector 173 Occ=0.000000D+00 E= 1.935283D+01
MO Center= 2.9D-02, 5.2D-02, -2.0D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.400025 1 Zn gxxyy 95 -4.249689 1 Zn gxxzz
108 -2.396911 1 Zn gxxyy 110 2.311464 1 Zn gxxzz
104 0.807324 1 Zn gzzzz 100 -0.633574 1 Zn gyyyy
102 -0.597778 1 Zn gyyzz 119 -0.440117 1 Zn gzzzz
115 0.343456 1 Zn gyyyy 117 0.323238 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935284D+01
MO Center= 2.9D-02, 5.2D-02, -1.7D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.651428 1 Zn gxxyz 109 -4.709308 1 Zn gxxyz
103 -1.826414 1 Zn gyzzz 101 -1.055962 1 Zn gyyyz
118 0.993392 1 Zn gyzzz 116 0.574078 1 Zn gyyyz
97 -0.093497 1 Zn gxyyz 99 0.072395 1 Zn gxzzz
112 0.050827 1 Zn gxyyz 92 -0.041234 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935976D+01
MO Center= 2.9D-02, 5.2D-02, 7.0D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.100863 1 Zn gxxxz 99 -3.199555 1 Zn gxzzz
97 -2.662751 1 Zn gxyyz 107 -2.248748 1 Zn gxxxz
114 1.730203 1 Zn gxzzz 112 1.437881 1 Zn gxyyz
94 0.095007 1 Zn gxxyz 109 -0.051950 1 Zn gxxyz
38 -0.031940 1 Zn dxz 190 -0.031882 3 S dxz
Vector 176 Occ=0.000000D+00 E= 1.936035D+01
MO Center= 2.9D-02, 5.2D-02, -1.2D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.101795 1 Zn gxxxy 98 -3.446170 1 Zn gxyzz
96 -2.938585 1 Zn gxyyy 106 -2.251107 1 Zn gxxxy
113 1.863652 1 Zn gxyzz 111 1.587225 1 Zn gxyyy
93 0.059520 1 Zn gxxyy 15 -0.043406 1 Zn px
85 0.040786 1 Zn fxzz 12 -0.036999 1 Zn px
Vector 177 Occ=0.000000D+00 E= 1.940326D+01
MO Center= 2.9D-02, 5.2D-02, -9.4D-11, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.947714 1 Zn gxxzz 93 3.777933 1 Zn gxxyy
110 -2.183486 1 Zn gxxzz 108 -2.090279 1 Zn gxxyy
90 -1.320279 1 Zn gxxxx 102 -0.984253 1 Zn gyyzz
105 0.759321 1 Zn gxxxx 104 -0.507526 1 Zn gzzzz
100 -0.479064 1 Zn gyyyy 117 0.462450 1 Zn gyyzz
Vector 178 Occ=0.000000D+00 E= 3.489076D+01
MO Center= 2.9D-02, 5.2D-02, 9.2D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.072836 1 Zn pz 72 -4.077449 1 Zn fxxz
77 -4.082521 1 Zn fyyz 79 -4.082531 1 Zn fzzz
62 -3.745039 1 Zn fxxz 67 -3.743131 1 Zn fyyz
69 -3.743138 1 Zn fzzz 23 2.947489 1 Zn pz
11 1.761028 1 Zn pz 17 1.751564 1 Zn pz
Vector 179 Occ=0.000000D+00 E= 3.489172D+01
MO Center= 2.9D-02, 5.2D-02, -9.3D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.074159 1 Zn py 71 -4.080179 1 Zn fxxy
76 -4.083691 1 Zn fyyy 78 -4.083740 1 Zn fyzz
61 -3.744686 1 Zn fxxy 66 -3.743281 1 Zn fyyy
68 -3.743274 1 Zn fyzz 22 2.949391 1 Zn py
10 1.761114 1 Zn py 16 1.752377 1 Zn py
Vector 180 Occ=0.000000D+00 E= 3.501942D+01
MO Center= 3.0D-02, 5.2D-02, -5.8D-11, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.236347 1 Zn px 70 -4.217720 1 Zn fxxx
73 -4.178213 1 Zn fxyy 75 -4.177546 1 Zn fxzz
60 -3.752095 1 Zn fxxx 63 -3.764949 1 Zn fxyy
65 -3.765165 1 Zn fxzz 21 3.075285 1 Zn px
15 1.841365 1 Zn px 9 1.773989 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134843D+01
MO Center= 2.9D-02, 5.2D-02, -2.4D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.371623 1 Zn dyy 47 -11.218406 1 Zn dzz
33 -8.652711 1 Zn dyy 35 8.531412 1 Zn dzz
95 -7.342757 1 Zn gxxzz 100 7.346504 1 Zn gyyyy
93 7.249827 1 Zn gxxyy 104 -7.246194 1 Zn gzzzz
110 -5.432014 1 Zn gxxzz 115 5.437408 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134843D+01
MO Center= 2.9D-02, 5.2D-02, 1.8D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591613 1 Zn dyz 34 -17.185324 1 Zn dyz
94 14.593604 1 Zn gxxyz 101 14.593700 1 Zn gyyyz
103 14.593742 1 Zn gyzzz 109 10.799289 1 Zn gxxyz
116 10.799208 1 Zn gyyyz 118 10.799176 1 Zn gyzzz
40 -9.562250 1 Zn dyz 52 0.297807 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136694D+01
MO Center= 2.9D-02, 5.2D-02, 3.4D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.583400 1 Zn dxz 32 -17.235185 1 Zn dxz
92 14.593711 1 Zn gxxxz 97 14.596149 1 Zn gxyyz
99 14.596256 1 Zn gxzzz 107 10.826879 1 Zn gxxxz
112 10.823508 1 Zn gxyyz 114 10.823404 1 Zn gxzzz
38 -9.519298 1 Zn dxz 50 0.344249 1 Zn dxz
Vector 184 Occ=0.000000D+00 E= 4.136783D+01
MO Center= 2.9D-02, 5.2D-02, -3.3D-09, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581846 1 Zn dxy 31 -17.238428 1 Zn dxy
91 14.593153 1 Zn gxxxy 96 14.595758 1 Zn gxyyy
98 14.595865 1 Zn gxyzz 106 10.828579 1 Zn gxxxy
111 10.824977 1 Zn gxyyy 113 10.824872 1 Zn gxyzz
37 -9.515515 1 Zn dxy 49 0.348546 1 Zn dxy
Vector 185 Occ=0.000000D+00 E= 4.140725D+01
MO Center= 2.9D-02, 5.2D-02, 1.8D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.032016 1 Zn dxx 30 -10.009399 1 Zn dxx
102 -8.463442 1 Zn gyyzz 90 8.408971 1 Zn gxxxx
47 -6.629622 1 Zn dzz 45 -6.368104 1 Zn dyy
117 -6.339028 1 Zn gyyzz 105 6.270129 1 Zn gxxxx
36 -5.442264 1 Zn dxx 35 5.147087 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674354D+01
MO Center= 2.9D-02, 5.1D-02, 3.3D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.987858 1 Zn gxxyy 110 27.989002 1 Zn gxxzz
117 27.988854 1 Zn gyyzz 30 -21.141600 1 Zn dxx
33 -21.145803 1 Zn dyy 35 -21.147778 1 Zn dzz
93 20.632202 1 Zn gxxyy 95 20.633775 1 Zn gxxzz
102 20.630547 1 Zn gyyzz 6 17.237712 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430186D+01
MO Center= 2.9D-02, 5.2D-02, 3.2D-11, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.954206 1 Zn s 30 -26.461713 1 Zn dxx
33 -26.398291 1 Zn dyy 35 -26.398079 1 Zn dzz
108 25.679210 1 Zn gxxyy 110 25.678959 1 Zn gxxzz
117 25.655005 1 Zn gyyzz 3 20.808209 1 Zn s
6 20.209560 1 Zn s 5 -15.789887 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942525D+02
MO Center= -1.6D+00, 2.2D-01, 2.6D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.810429 2 S s 122 -1.613233 2 S s
120 -1.442814 2 S s 124 1.086590 2 S s
125 0.843752 2 S s 123 0.796110 2 S s
158 -0.722800 3 S s 159 0.643073 3 S s
157 0.576160 3 S s 145 -0.544127 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943321D+02
MO Center= 1.6D+00, 2.0D-01, -4.4D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.810795 3 S s 159 -1.615186 3 S s
157 -1.442884 3 S s 161 1.076327 3 S s
162 1.024366 3 S s 160 0.787424 3 S s
121 0.723393 2 S s 122 -0.646228 2 S s
120 -0.576289 2 S s 182 -0.552929 3 S dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475165D+02
MO Center= 2.9D-02, 5.2D-02, -1.0D-13, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001186 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913875D+01
MO Center= -2.3D+00, 2.2D-01, -1.2D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654160 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910331D+01
MO Center= 2.2D+00, 2.0D-01, -2.6D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654164 3 S s 157 0.410919 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246282D+01
MO Center= 2.9D-02, 5.2D-02, -8.3D-11, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986521 1 Zn s 3 -0.044971 1 Zn s
4 0.033477 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744097D+01
MO Center= 2.9D-02, 5.2D-02, 1.7D-09, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998885 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744028D+01
MO Center= 2.9D-02, 5.2D-02, -1.7D-09, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998885 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.743858D+01
MO Center= 2.9D-02, 5.2D-02, 3.2D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998860 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.219540D+00
MO Center= -2.3D+00, 2.2D-01, -5.2D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590907 2 S s 122 0.520997 2 S s
121 -0.320543 2 S s 120 -0.119603 2 S s
124 0.026770 2 S s
Vector 9 Occ=1.000000D+00 E=-8.184335D+00
MO Center= 2.2D+00, 2.0D-01, -2.2D-10, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589617 3 S s 159 0.521848 3 S s
158 -0.320643 3 S s 157 -0.119631 3 S s
161 0.026927 3 S s
Vector 10 Occ=1.000000D+00 E=-6.177667D+00
MO Center= -2.3D+00, 2.2D-01, 2.7D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.705271 2 S px 126 0.377056 2 S px
136 0.059731 2 S px 130 -0.054989 2 S py
127 -0.029414 2 S py
Vector 11 Occ=1.000000D+00 E=-6.176305D+00
MO Center= -2.3D+00, 2.2D-01, 8.6D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.705902 2 S py 127 0.376352 2 S py
137 0.059055 2 S py 129 0.055050 2 S px
126 0.029334 2 S px
Vector 12 Occ=1.000000D+00 E=-6.174953D+00
MO Center= -2.3D+00, 2.2D-01, -8.2D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707929 2 S pz 128 0.377802 2 S pz
138 0.058883 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.154862D+00
MO Center= 2.2D+00, 2.0D-01, -9.9D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.704557 3 S py 164 0.377006 3 S py
174 0.059570 3 S py 166 -0.058815 3 S px
163 -0.031474 3 S px
Vector 14 Occ=1.000000D+00 E=-6.142132D+00
MO Center= 2.2D+00, 2.0D-01, -2.5D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.704670 3 S px 163 0.376959 3 S px
173 0.060178 3 S px 167 0.058832 3 S py
164 0.031469 3 S py
Vector 15 Occ=1.000000D+00 E=-6.137050D+00
MO Center= 2.2D+00, 2.0D-01, 4.3D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707582 3 S pz 165 0.378212 3 S pz
175 0.058781 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.096426D+00
MO Center= 2.8D-02, 5.1D-02, -1.9D-09, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622247 1 Zn s 4 0.315196 1 Zn s
5 -0.145825 1 Zn s 30 0.145592 1 Zn dxx
33 0.146280 1 Zn dyy 35 0.145785 1 Zn dzz
6 0.087258 1 Zn s 48 0.069517 1 Zn dxx
51 0.069207 1 Zn dyy 53 0.069216 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.488870D+00
MO Center= 2.8D-02, 5.2D-02, 2.3D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984681 1 Zn py 19 -0.026567 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.486978D+00
MO Center= 2.8D-02, 5.2D-02, -2.4D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984788 1 Zn pz 20 -0.026536 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.484597D+00
MO Center= 2.9D-02, 5.2D-02, -8.0D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985458 1 Zn px 18 -0.028129 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.190910D-01
MO Center= 1.6D+00, 1.8D-01, 1.3D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.649132 3 S s 160 -0.333762 3 S s
162 0.276789 3 S s 30 0.211112 1 Zn dxx
159 -0.206176 3 S s 124 0.175257 2 S s
35 -0.098706 1 Zn dzz 33 -0.095963 1 Zn dyy
158 0.095476 3 S s 123 -0.091648 2 S s
Vector 21 Occ=1.000000D+00 E=-8.911792D-01
MO Center= -1.7D+00, 2.1D-01, 2.7D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.643256 2 S s 123 -0.332075 2 S s
125 0.283985 2 S s 161 -0.226500 3 S s
122 -0.212350 2 S s 30 0.114263 1 Zn dxx
160 0.114531 3 S s 121 0.097605 2 S s
162 -0.082196 3 S s 151 0.077408 2 S dxx
Vector 22 Occ=1.000000D+00 E=-7.675817D-01
MO Center= 3.3D-02, 4.9D-02, -2.8D-07, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.593187 1 Zn dxy 49 0.219357 1 Zn dxy
33 0.197225 1 Zn dyy 35 -0.158808 1 Zn dzz
177 0.039616 3 S py 30 -0.036296 1 Zn dxx
43 0.033091 1 Zn dxy 124 0.028219 2 S s
Vector 23 Occ=1.000000D+00 E=-7.666849D-01
MO Center= 2.9D-02, 5.2D-02, 7.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.847151 1 Zn dyy 35 -0.765444 1 Zn dzz
31 -0.355940 1 Zn dxy 51 0.106387 1 Zn dyy
53 -0.093698 1 Zn dzz 30 -0.077916 1 Zn dxx
49 -0.049034 1 Zn dxy
Vector 24 Occ=1.000000D+00 E=-7.666711D-01
MO Center= 2.8D-02, 5.2D-02, -6.6D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658447 1 Zn dyz 52 0.205773 1 Zn dyz
46 0.035721 1 Zn dyz 32 0.033782 1 Zn dxz
Vector 25 Occ=1.000000D+00 E=-7.641617D-01
MO Center= 3.0D-02, 5.3D-02, 2.7D-07, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.635148 1 Zn dxz 50 0.225403 1 Zn dxz
34 -0.034348 1 Zn dyz 44 0.034042 1 Zn dxz
178 0.031112 3 S pz 141 -0.026659 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.603226D-01
MO Center= 2.3D-02, 7.7D-02, -2.1D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.882783 1 Zn dxx 35 -0.536267 1 Zn dzz
33 -0.380376 1 Zn dyy 124 -0.159052 2 S s
161 -0.158412 3 S s 48 0.114308 1 Zn dxx
53 -0.078609 1 Zn dzz 123 0.078478 2 S s
160 0.076354 3 S s 176 -0.061294 3 S px
Vector 27 Occ=1.000000D+00 E=-5.709529D-01
MO Center= -3.4D-01, 1.7D-01, -1.4D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.349354 1 Zn s 139 -0.325357 2 S px
176 0.257951 3 S px 3 0.171512 1 Zn s
136 -0.170143 2 S px 125 0.160438 2 S s
35 -0.153636 1 Zn dzz 162 0.149365 3 S s
33 -0.145022 1 Zn dyy 173 0.133079 3 S px
Vector 28 Occ=1.000000D+00 E=-5.259764D-01
MO Center= 3.8D-01, 2.1D-01, 7.4D-07, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.399550 3 S px 139 0.355948 2 S px
173 0.198934 3 S px 136 0.181999 2 S px
177 0.159520 3 S py 142 0.151437 2 S px
179 0.141691 3 S px 166 -0.137859 3 S px
162 0.130402 3 S s 15 -0.127037 1 Zn px
Vector 29 Occ=1.000000D+00 E=-5.226970D-01
MO Center= 2.0D+00, 1.8D-01, -1.1D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.594633 3 S py 174 0.286330 3 S py
180 0.254935 3 S py 167 -0.196009 3 S py
31 -0.182610 1 Zn dxy 176 -0.130358 3 S px
164 -0.103132 3 S py 139 -0.077995 2 S px
171 -0.076677 3 S py 173 -0.061788 3 S px
Vector 30 Occ=1.000000D+00 E=-4.630639D-01
MO Center= 6.2D-01, 1.9D-01, 3.4D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.462416 3 S pz 141 0.327040 2 S pz
181 0.249878 3 S pz 175 0.223352 3 S pz
144 0.195374 2 S pz 138 0.159291 2 S pz
168 -0.154269 3 S pz 131 -0.110021 2 S pz
17 0.093140 1 Zn pz 20 0.082246 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.232156D-01
MO Center= -6.6D-01, 2.1D-01, 1.4D-07, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.475885 2 S pz 178 -0.357000 3 S pz
144 0.264556 2 S pz 32 0.236996 1 Zn dxz
138 0.232371 2 S pz 181 -0.177613 3 S pz
175 -0.173079 3 S pz 131 -0.159412 2 S pz
168 0.118748 3 S pz 128 -0.084579 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.083745D-01
MO Center= -2.1D+00, 2.0D-01, -2.5D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563273 2 S py 143 0.336010 2 S py
137 0.273981 2 S py 130 -0.189476 2 S py
31 0.167962 1 Zn dxy 127 -0.100611 2 S py
134 -0.083718 2 S py 16 0.064899 1 Zn py
177 -0.060856 3 S py 139 0.057563 2 S px
Vector 33 Occ=0.000000D+00 E=-2.695398D-01
MO Center= -6.4D-02, -8.6D-02, -1.1D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.486123 1 Zn s 139 0.323242 2 S px
176 -0.315673 3 S px 30 -0.279439 1 Zn dxx
7 -0.277764 1 Zn s 142 0.243969 2 S px
179 -0.206442 3 S px 124 0.193142 2 S s
161 0.179533 3 S s 136 0.155821 2 S px
Vector 34 Occ=0.000000D+00 E=-2.109379D-01
MO Center= -3.7D-02, 2.7D-01, 1.8D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.577541 1 Zn py 16 0.387894 1 Zn py
19 0.323234 1 Zn py 7 0.238152 1 Zn s
140 -0.195661 2 S py 143 -0.195135 2 S py
177 -0.176501 3 S py 180 -0.158872 3 S py
189 -0.134776 3 S dxy 54 -0.129314 1 Zn dxx
Vector 35 Occ=0.000000D+00 E=-2.071565D-01
MO Center= -2.5D-02, 6.0D-02, -1.7D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.588338 1 Zn pz 17 0.390149 1 Zn pz
20 0.327408 1 Zn pz 178 -0.203625 3 S pz
141 -0.200738 2 S pz 144 -0.198573 2 S pz
181 -0.179150 3 S pz 153 0.128580 2 S dxz
190 -0.117596 3 S dxz 175 -0.096179 3 S pz
Vector 36 Occ=0.000000D+00 E=-1.273177D-01
MO Center= -1.0D+00, 9.5D-02, -1.3D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.051554 2 S s 8 0.873326 1 Zn s
7 -0.854811 1 Zn s 4 0.576836 1 Zn s
169 0.507586 3 S s 133 0.314941 2 S px
142 0.287709 2 S px 179 -0.233945 3 S px
5 0.222976 1 Zn s 170 -0.194680 3 S px
Vector 37 Occ=0.000000D+00 E=-1.169977D-01
MO Center= 5.7D-01, 5.9D-02, -6.0D-07, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.565667 1 Zn px 169 0.448685 3 S s
162 -0.350270 3 S s 24 0.339399 1 Zn px
125 0.287675 2 S s 8 0.272239 1 Zn s
161 -0.247054 3 S s 124 0.209361 2 S s
7 -0.166481 1 Zn s 132 -0.162170 2 S s
Vector 38 Occ=0.000000D+00 E=-8.843404D-02
MO Center= -2.1D-01, 1.1D-01, -9.0D-07, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.843542 1 Zn py 134 0.377136 2 S py
25 -0.311410 1 Zn py 171 0.222647 3 S py
7 -0.199362 1 Zn s 16 -0.192381 1 Zn py
19 -0.157353 1 Zn py 54 0.122989 1 Zn dxx
162 -0.118956 3 S s 189 0.115095 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.773495D-02
MO Center= -4.8D-01, 1.3D-01, 1.2D-06, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.854619 1 Zn pz 135 0.433588 2 S pz
26 -0.314139 1 Zn pz 17 -0.190107 1 Zn pz
172 0.166153 3 S pz 20 -0.157562 1 Zn pz
153 -0.114261 2 S dxz 141 -0.107846 2 S pz
190 0.092508 3 S dxz 178 -0.068833 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.120513D-02
MO Center= -1.1D+00, 2.5D-01, -8.4D-07, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.601559 2 S px 169 -0.950497 3 S s
132 0.929709 2 S s 24 0.772608 1 Zn px
170 -0.548150 3 S px 7 0.432406 1 Zn s
179 0.417387 3 S px 59 -0.356842 1 Zn dzz
8 -0.353091 1 Zn s 57 -0.337352 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.859117D-02
MO Center= 3.6D-01, 1.4D-01, -4.6D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.722277 3 S s 132 -1.692678 2 S s
24 -1.545816 1 Zn px 134 1.208747 2 S py
171 -1.046663 3 S py 170 -0.987701 3 S px
133 -0.644814 2 S px 143 -0.360323 2 S py
180 0.265797 3 S py 142 -0.240493 2 S px
Vector 42 Occ=0.000000D+00 E=-5.581285D-02
MO Center= 7.4D-02, 2.1D-01, 1.8D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.322302 2 S pz 172 -1.011142 3 S pz
144 -0.423414 2 S pz 181 0.330170 3 S pz
29 -0.252173 1 Zn pz 141 -0.155510 2 S pz
56 0.152915 1 Zn dxz 178 0.140726 3 S pz
138 -0.090328 2 S pz 175 0.078897 3 S pz
Vector 43 Occ=0.000000D+00 E=-5.327502D-02
MO Center= 9.3D-01, 5.2D-01, -1.2D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.568141 2 S s 169 -4.501298 3 S s
24 3.815406 1 Zn px 170 2.251236 3 S px
133 1.864895 2 S px 142 0.570430 2 S px
27 0.408574 1 Zn px 179 0.358504 3 S px
15 0.343072 1 Zn px 171 -0.286842 3 S py
Vector 44 Occ=0.000000D+00 E=-3.795713D-02
MO Center= 8.0D-02, 1.0D-01, 3.6D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.679452 1 Zn dyz 172 0.362052 3 S pz
135 0.269625 2 S pz 192 0.249964 3 S dyz
29 -0.226107 1 Zn pz 155 0.205905 2 S dyz
52 -0.164694 1 Zn dyz 181 -0.163346 3 S pz
40 -0.144984 1 Zn dyz 144 -0.128280 2 S pz
Vector 45 Occ=0.000000D+00 E=-3.770722D-02
MO Center= 3.9D-02, 2.3D-01, 1.5D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.164269 2 S s 59 -0.997492 1 Zn dzz
7 0.894208 1 Zn s 8 -0.805195 1 Zn s
57 0.624330 1 Zn dyy 24 0.535078 1 Zn px
170 0.416710 3 S px 54 -0.335136 1 Zn dxx
171 0.316101 3 S py 169 -0.294542 3 S s
Vector 46 Occ=0.000000D+00 E=-3.343008D-02
MO Center= -3.9D-01, -6.8D-01, -3.0D-05, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.004925 1 Zn s 8 -3.423424 1 Zn s
54 -1.564801 1 Zn dxx 132 1.527343 2 S s
169 1.358777 3 S s 57 -1.227574 1 Zn dyy
59 -0.898114 1 Zn dzz 142 0.732870 2 S px
179 -0.663840 3 S px 133 -0.541332 2 S px
Vector 47 Occ=0.000000D+00 E=-2.271173D-02
MO Center= 2.8D-01, -5.9D-02, -1.4D-06, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.014773 1 Zn px 169 -1.111213 3 S s
132 1.030210 2 S s 125 -1.010526 2 S s
24 -0.954671 1 Zn px 162 0.793830 3 S s
55 0.646120 1 Zn dxy 170 -0.609843 3 S px
7 -0.593584 1 Zn s 133 -0.350524 2 S px
Vector 48 Occ=0.000000D+00 E=-1.847524D-02
MO Center= 1.6D-01, 8.1D-01, 6.4D-05, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.776641 3 S py 134 1.700843 2 S py
28 -1.578456 1 Zn py 7 1.180274 1 Zn s
8 -0.795422 1 Zn s 25 -0.532567 1 Zn py
143 -0.482515 2 S py 180 -0.475103 3 S py
169 0.447181 3 S s 57 -0.382820 1 Zn dyy
Vector 49 Occ=0.000000D+00 E=-1.737115D-02
MO Center= 3.0D-01, -1.0D-02, -5.2D-05, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.964520 3 S pz 135 1.628368 2 S pz
29 -1.584454 1 Zn pz 181 -0.624888 3 S pz
26 -0.542239 1 Zn pz 144 -0.408980 2 S pz
58 -0.312997 1 Zn dyz 153 -0.126912 2 S dxz
178 -0.122271 3 S pz 56 0.117563 1 Zn dxz
Vector 50 Occ=0.000000D+00 E=-5.344803D-03
MO Center= 1.7D-01, -2.8D-01, -1.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.598568 3 S s 132 -3.169699 2 S s
24 -2.595648 1 Zn px 55 1.847485 1 Zn dxy
27 -1.281469 1 Zn px 180 -0.682272 3 S py
143 0.635989 2 S py 179 -0.600097 3 S px
142 -0.408974 2 S px 189 -0.359409 3 S dxy
Vector 51 Occ=0.000000D+00 E= 7.250086D-03
MO Center= 3.7D-02, 8.5D-02, 2.3D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.312084 1 Zn dxz 181 -0.829023 3 S pz
144 0.792239 2 S pz 153 -0.388673 2 S dxz
190 -0.351991 3 S dxz 135 -0.323196 2 S pz
32 -0.190395 1 Zn dxz 172 0.181662 3 S pz
147 -0.131502 2 S dxz 38 -0.129412 1 Zn dxz
Vector 52 Occ=0.000000D+00 E= 2.804546D-02
MO Center= -2.6D-01, -6.4D-01, -6.4D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.088736 1 Zn s 169 -8.477356 3 S s
132 -6.180764 2 S s 133 -3.529988 2 S px
170 3.298661 3 S px 8 -1.615585 1 Zn s
59 -1.004267 1 Zn dzz 57 -0.968047 1 Zn dyy
24 0.818843 1 Zn px 125 0.718041 2 S s
Vector 53 Occ=0.000000D+00 E= 3.561082D-02
MO Center= 4.7D-01, 2.5D-01, -4.6D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.031756 2 S s 7 -4.607231 1 Zn s
24 4.325478 1 Zn px 169 -2.651526 3 S s
142 1.667700 2 S px 179 1.567048 3 S px
170 -1.402672 3 S px 27 1.381825 1 Zn px
55 1.098387 1 Zn dxy 162 -0.902946 3 S s
Vector 54 Occ=0.000000D+00 E= 4.895460D-02
MO Center= 5.9D-02, 1.0D-01, 5.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.624054 1 Zn pz 17 -0.917345 1 Zn pz
20 -0.746938 1 Zn pz 29 -0.665669 1 Zn pz
172 -0.649078 3 S pz 135 -0.602777 2 S pz
14 -0.305493 1 Zn pz 89 0.278077 1 Zn fzzz
87 0.275966 1 Zn fyyz 82 0.239205 1 Zn fxxz
Vector 55 Occ=0.000000D+00 E= 4.908002D-02
MO Center= 7.0D-02, 7.0D-01, -5.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.426205 1 Zn s 132 -3.054105 2 S s
169 -3.017945 3 S s 25 2.766084 1 Zn py
133 -1.367165 2 S px 170 1.346065 3 S px
16 -0.860256 1 Zn py 19 -0.731129 1 Zn py
171 -0.601503 3 S py 28 -0.584635 1 Zn py
Vector 56 Occ=0.000000D+00 E= 9.016189D-02
MO Center= -9.2D-01, 2.5D-01, -1.2D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.174173 1 Zn px 169 -14.882772 3 S s
132 12.843639 2 S s 133 5.037010 2 S px
170 4.880263 3 S px 7 3.096497 1 Zn s
18 -0.925281 1 Zn px 179 0.907028 3 S px
162 -0.895439 3 S s 134 -0.803128 2 S py
Vector 57 Occ=0.000000D+00 E= 9.879801D-02
MO Center= 1.0D+00, 3.1D-01, -2.0D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -4.127269 3 S s 24 3.935393 1 Zn px
7 -3.548945 1 Zn s 132 3.180960 2 S s
170 2.898460 3 S px 162 2.648465 3 S s
125 2.492454 2 S s 59 2.429369 1 Zn dzz
57 2.364958 1 Zn dyy 142 2.333792 2 S px
Vector 58 Occ=0.000000D+00 E= 1.699322D-01
MO Center= 5.6D-01, 4.6D-01, 1.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.314410 3 S py 171 -1.839647 3 S py
143 -1.676160 2 S py 134 1.194014 2 S py
169 -1.111143 3 S s 54 1.013503 1 Zn dxx
7 -1.003917 1 Zn s 24 0.722208 1 Zn px
125 -0.708171 2 S s 177 -0.693401 3 S py
Vector 59 Occ=0.000000D+00 E= 1.754482D-01
MO Center= -8.2D-01, 2.6D-01, -2.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.412296 2 S pz 135 -1.935337 2 S pz
181 -1.577771 3 S pz 172 1.102513 3 S pz
141 -0.774597 2 S pz 178 0.528154 3 S pz
192 -0.246013 3 S dyz 153 -0.214852 2 S dxz
155 0.193666 2 S dyz 29 0.185753 1 Zn pz
Vector 60 Occ=0.000000D+00 E= 1.761043D-01
MO Center= -4.6D-01, 5.0D-01, 1.5D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.922087 1 Zn s 54 -7.582646 1 Zn dxx
59 -3.860888 1 Zn dzz 57 -3.827300 1 Zn dyy
142 3.419202 2 S px 8 -2.955356 1 Zn s
179 -2.831120 3 S px 162 2.636057 3 S s
132 2.601929 2 S s 125 2.470988 2 S s
Vector 61 Occ=0.000000D+00 E= 1.808950D-01
MO Center= 6.6D-01, 1.7D-01, 4.5D-07, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.243675 3 S dyz 155 -0.829315 2 S dyz
144 0.472246 2 S pz 135 -0.409258 2 S pz
186 0.274931 3 S dyz 153 -0.219060 2 S dxz
181 -0.208849 3 S pz 58 -0.188661 1 Zn dyz
149 -0.179336 2 S dyz 172 0.160332 3 S pz
Vector 62 Occ=0.000000D+00 E= 1.824763D-01
MO Center= 6.4D-01, 2.1D-01, 1.3D-07, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.118879 1 Zn s 54 -1.480908 1 Zn dxx
57 -1.123666 1 Zn dyy 59 -0.944650 1 Zn dzz
8 -0.652237 1 Zn s 193 -0.628110 3 S dzz
191 0.579398 3 S dyy 142 0.552081 2 S px
133 -0.476858 2 S px 156 0.434534 2 S dzz
Vector 63 Occ=0.000000D+00 E= 1.927577D-01
MO Center= -5.9D-01, -2.6D-01, -2.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.502154 1 Zn s 143 2.065950 2 S py
134 -2.023835 2 S py 171 -1.620940 3 S py
180 1.524464 3 S py 169 -1.042449 3 S s
59 -0.915916 1 Zn dzz 57 -0.895750 1 Zn dyy
142 0.891208 2 S px 28 0.840437 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.041617D-01
MO Center= 8.0D-01, 2.2D-01, 1.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.389928 3 S pz 172 2.276368 3 S pz
135 1.619799 2 S pz 144 -1.515250 2 S pz
29 -0.871707 1 Zn pz 178 0.695924 3 S pz
190 -0.598417 3 S dxz 153 0.554007 2 S dxz
141 0.435918 2 S pz 26 -0.233358 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.246408D-01
MO Center= -7.9D-01, 1.7D-01, 6.6D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.263935 2 S dyz 192 0.849006 3 S dyz
58 -0.679490 1 Zn dyz 181 -0.323985 3 S pz
172 0.317662 3 S pz 149 0.283288 2 S dyz
135 0.276869 2 S pz 144 -0.270765 2 S pz
186 0.193839 3 S dyz 29 -0.120085 1 Zn pz
Vector 66 Occ=0.000000D+00 E= 2.248279D-01
MO Center= -7.5D-01, 1.4D-01, -7.5D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.897860 3 S s 24 -2.355285 1 Zn px
7 -1.988581 1 Zn s 132 -1.377632 2 S s
179 -0.845682 3 S px 142 -0.696931 2 S px
156 0.647944 2 S dzz 57 0.613603 1 Zn dyy
154 -0.573099 2 S dyy 171 -0.483071 3 S py
Vector 67 Occ=0.000000D+00 E= 2.297906D-01
MO Center= 4.8D-01, -1.5D-01, 1.5D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.836899 1 Zn px 169 -13.304265 3 S s
132 10.557278 2 S s 179 4.152303 3 S px
142 3.201345 2 S px 162 -2.436639 3 S s
125 1.594920 2 S s 170 1.522238 3 S px
27 1.364033 1 Zn px 54 1.174193 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.509878D-01
MO Center= 8.7D-02, 1.1D-01, -2.6D-06, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.995719 1 Zn s 132 -2.985403 2 S s
180 -1.504221 3 S py 169 -1.494064 3 S s
143 -1.346252 2 S py 171 1.187099 3 S py
134 1.176019 2 S py 133 -1.092844 2 S px
170 1.080299 3 S px 59 -0.916155 1 Zn dzz
Vector 69 Occ=0.000000D+00 E= 2.690328D-01
MO Center= -1.5D-01, 2.1D-01, 9.0D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.444735 2 S pz 181 1.345462 3 S pz
172 -1.076900 3 S pz 135 -1.039763 2 S pz
153 1.003609 2 S dxz 190 -0.841619 3 S dxz
17 -0.420422 1 Zn pz 178 -0.419184 3 S pz
29 0.402401 1 Zn pz 141 -0.384264 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.849514D-01
MO Center= -7.8D-01, 6.9D-02, -4.9D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.853300 1 Zn s 169 -6.462970 3 S s
125 5.521972 2 S s 132 -4.895357 2 S s
170 3.104028 3 S px 24 2.777843 1 Zn px
57 -2.081791 1 Zn dyy 59 -2.062862 1 Zn dzz
124 -1.744885 2 S s 151 -1.487070 2 S dxx
Vector 71 Occ=0.000000D+00 E= 2.946280D-01
MO Center= 6.4D-01, -2.0D-02, -5.7D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.354493 1 Zn s 162 5.948127 3 S s
132 -5.399833 2 S s 24 -4.700533 1 Zn px
125 -3.352416 2 S s 133 -2.589402 2 S px
169 -2.170627 3 S s 161 -1.888838 3 S s
188 -1.546433 3 S dxx 59 -1.523843 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 3.755389D-01
MO Center= 2.4D-01, 9.4D-02, 1.5D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.504613 1 Zn dxz 181 -1.668556 3 S pz
144 1.409930 2 S pz 50 -1.235747 1 Zn dxz
190 1.041753 3 S dxz 153 0.901609 2 S dxz
32 0.564352 1 Zn dxz 172 0.545042 3 S pz
135 -0.416999 2 S pz 38 -0.336976 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.768079D-01
MO Center= 4.1D-02, 3.5D-01, -1.4D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.801826 1 Zn px 132 4.554561 2 S s
169 -4.278710 3 S s 55 3.645958 1 Zn dxy
125 1.841568 2 S s 180 -1.620739 3 S py
162 -1.440023 3 S s 143 1.356352 2 S py
133 1.227199 2 S px 49 -1.095124 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.875290D-01
MO Center= -4.6D-02, 1.9D-01, 2.7D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.336369 1 Zn dxx 169 -2.773754 3 S s
4 2.250754 1 Zn s 5 2.143994 1 Zn s
59 1.526101 1 Zn dzz 57 1.471629 1 Zn dyy
24 1.460367 1 Zn px 170 1.401386 3 S px
162 -1.303511 3 S s 142 0.845119 2 S px
Vector 75 Occ=0.000000D+00 E= 5.026255D-01
MO Center= 2.9D-02, 6.1D-02, 2.6D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.423099 1 Zn dyy 53 -1.280291 1 Zn dzz
162 -1.070724 3 S s 57 -0.954260 1 Zn dyy
125 -0.918861 2 S s 35 0.780245 1 Zn dzz
59 0.599776 1 Zn dzz 33 -0.579245 1 Zn dyy
54 0.563001 1 Zn dxx 4 -0.471341 1 Zn s
Vector 76 Occ=0.000000D+00 E= 5.026738D-01
MO Center= 2.7D-02, 6.3D-02, -3.3D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.711418 1 Zn dyz 58 -1.558185 1 Zn dyz
34 -1.363534 1 Zn dyz 40 0.659228 1 Zn dyz
109 0.275342 1 Zn gxxyz 116 0.275076 1 Zn gyyyz
118 0.274764 1 Zn gyzzz 46 -0.218649 1 Zn dyz
135 0.087896 2 S pz 172 0.087528 3 S pz
Vector 77 Occ=0.000000D+00 E= 5.286259D-01
MO Center= -5.7D-01, 8.0D-02, -7.8D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 12.863730 2 S s 162 11.850166 3 S s
54 -7.812372 1 Zn dxx 4 5.720187 1 Zn s
5 4.363618 1 Zn s 142 4.314927 2 S px
179 -3.406647 3 S px 124 -2.701579 2 S s
161 -2.291499 3 S s 59 2.216446 1 Zn dzz
Vector 78 Occ=0.000000D+00 E= 5.514986D-01
MO Center= 5.1D-01, -7.8D-02, -2.0D-06, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.160941 3 S s 125 -3.422948 2 S s
179 -3.296024 3 S px 24 -2.758715 1 Zn px
15 -2.525635 1 Zn px 4 2.253811 1 Zn s
142 -2.134590 2 S px 5 2.104187 1 Zn s
7 -2.005549 1 Zn s 18 -1.930340 1 Zn px
Vector 79 Occ=0.000000D+00 E= 6.014324D-01
MO Center= 6.9D-02, 7.2D-02, 2.6D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.761763 1 Zn dxz 32 -1.290961 1 Zn dxz
56 -1.287315 1 Zn dxz 190 0.742968 3 S dxz
38 0.616686 1 Zn dxz 153 0.612961 2 S dxz
112 0.259010 1 Zn gxyyz 114 0.258723 1 Zn gxzzz
107 0.248982 1 Zn gxxxz 172 0.232614 3 S pz
Vector 80 Occ=0.000000D+00 E= 6.067286D-01
MO Center= -7.9D-02, 3.6D-01, -2.4D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.538689 1 Zn s 125 3.407250 2 S s
54 -2.979891 1 Zn dxx 49 2.562797 1 Zn dxy
5 -2.172991 1 Zn s 57 -1.941010 1 Zn dyy
59 -1.940154 1 Zn dzz 4 -1.783873 1 Zn s
142 1.447782 2 S px 31 -1.185981 1 Zn dxy
Vector 81 Occ=0.000000D+00 E= 6.223346D-01
MO Center= 2.5D-01, 1.2D-01, -4.5D-07, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.169392 1 Zn s 54 -11.177273 1 Zn dxx
5 -8.449083 1 Zn s 162 7.878727 3 S s
57 -7.547827 1 Zn dyy 59 -7.539622 1 Zn dzz
4 -6.876032 1 Zn s 125 5.206739 2 S s
3 -3.211550 1 Zn s 179 -3.060850 3 S px
Vector 82 Occ=0.000000D+00 E= 7.535955D-01
MO Center= 2.7D-02, 3.8D-02, -1.2D-06, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.104586 1 Zn s 81 1.565638 1 Zn fxxy
16 -1.555501 1 Zn py 86 1.391050 1 Zn fyyy
88 1.386682 1 Zn fyzz 25 1.371827 1 Zn py
54 -1.215092 1 Zn dxx 162 1.088561 3 S s
19 -0.995082 1 Zn py 125 0.982094 2 S s
Vector 83 Occ=0.000000D+00 E= 7.556079D-01
MO Center= 2.6D-02, 5.0D-02, 1.1D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.562344 1 Zn fxxz 17 1.544283 1 Zn pz
87 -1.386433 1 Zn fyyz 89 -1.381376 1 Zn fzzz
26 -1.365372 1 Zn pz 20 0.965341 1 Zn pz
14 0.873905 1 Zn pz 172 0.358865 3 S pz
23 -0.352495 1 Zn pz 135 0.331313 2 S pz
Vector 84 Occ=0.000000D+00 E= 8.010496D-01
MO Center= 6.6D-02, 1.9D-02, -2.1D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 7.821475 1 Zn px 169 -6.670325 3 S s
132 5.333963 2 S s 170 2.210943 3 S px
15 -2.153057 1 Zn px 80 1.766016 1 Zn fxxx
83 1.681193 1 Zn fxyy 85 1.682573 1 Zn fxzz
18 -1.668257 1 Zn px 133 1.675823 2 S px
Vector 85 Occ=0.000000D+00 E= 9.499327D-01
MO Center= 3.2D-02, -2.1D-02, -1.5D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.690982 1 Zn s 5 4.293617 1 Zn s
54 3.623664 1 Zn dxx 132 -2.751448 2 S s
48 -2.306094 1 Zn dxx 162 2.141339 3 S s
7 2.081227 1 Zn s 57 1.911591 1 Zn dyy
125 1.920824 2 S s 59 1.900274 1 Zn dzz
Vector 86 Occ=0.000000D+00 E= 1.269125D+00
MO Center= -2.9D-01, 1.9D-01, -9.8D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.655333 2 S s 162 -7.204632 3 S s
154 -2.837376 2 S dyy 156 -2.835216 2 S dzz
151 -2.791228 2 S dxx 191 2.459606 3 S dyy
193 2.443200 3 S dzz 24 2.394278 1 Zn px
188 2.391414 3 S dxx 123 -1.155215 2 S s
Vector 87 Occ=0.000000D+00 E= 1.341604D+00
MO Center= 2.5D-01, 3.0D-01, 8.1D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.805044 3 S s 125 2.779329 2 S s
4 1.786420 1 Zn s 81 -1.363776 1 Zn fxxy
7 1.295349 1 Zn s 188 -1.105283 3 S dxx
191 -1.010733 3 S dyy 193 -0.993828 3 S dzz
54 -0.970060 1 Zn dxx 177 -0.964935 3 S py
Vector 88 Occ=0.000000D+00 E= 1.355388D+00
MO Center= -1.8D-01, 1.3D-01, -8.4D-06, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.512894 1 Zn fxxz 141 1.026659 2 S pz
144 -1.017179 2 S pz 138 -0.938906 2 S pz
181 -0.869357 3 S pz 178 0.810314 3 S pz
175 -0.762631 3 S pz 135 0.705416 2 S pz
172 0.624376 3 S pz 87 -0.577290 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.375246D+00
MO Center= 3.4D-02, 6.3D-02, 8.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.974349 1 Zn fxyy 85 -1.895441 1 Zn fxzz
143 0.284060 2 S py 140 -0.281364 2 S py
180 -0.281947 3 S py 177 0.280036 3 S py
137 0.259198 2 S py 174 -0.256368 3 S py
55 0.186566 1 Zn dxy 134 -0.152376 2 S py
Vector 90 Occ=0.000000D+00 E= 1.376310D+00
MO Center= 1.1D-01, 6.7D-02, -3.7D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.872132 1 Zn fxyz 181 -0.354425 3 S pz
178 0.331876 3 S pz 175 -0.310495 3 S pz
74 -0.268223 1 Zn fxyz 186 -0.208909 3 S dyz
82 0.207151 1 Zn fxxz 172 0.204399 3 S pz
149 0.191590 2 S dyz 56 0.162656 1 Zn dxz
Vector 91 Occ=0.000000D+00 E= 1.383449D+00
MO Center= 2.9D-02, 5.2D-02, 7.1D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.456237 1 Zn fyzz 86 -0.824411 1 Zn fyyy
78 -0.166563 1 Zn fyzz 125 0.077706 2 S s
162 0.077110 3 S s 19 0.073462 1 Zn py
16 -0.069650 1 Zn py 68 0.067760 1 Zn fyzz
76 0.055611 1 Zn fyyy 7 0.043948 1 Zn s
Vector 92 Occ=0.000000D+00 E= 1.383452D+00
MO Center= 2.9D-02, 5.2D-02, 6.9D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.448183 1 Zn fyyz 89 -0.832307 1 Zn fzzz
77 -0.167950 1 Zn fyyz 20 0.078122 1 Zn pz
67 0.067582 1 Zn fyyz 17 -0.063796 1 Zn pz
79 0.054213 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.413112D+00
MO Center= 1.9D-01, -4.6D-03, 3.8D-07, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 12.371558 3 S s 125 10.981684 2 S s
7 6.066638 1 Zn s 54 -5.428648 1 Zn dxx
188 -3.496751 3 S dxx 151 -3.115573 2 S dxx
191 -3.088683 3 S dyy 193 -3.066131 3 S dzz
132 -2.825515 2 S s 154 -2.743296 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.448938D+00
MO Center= -2.8D-01, 2.2D-01, 5.6D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.459480 2 S py 137 -1.307255 2 S py
177 -1.284076 3 S py 143 -1.210918 2 S py
174 1.137862 3 S py 180 0.999805 3 S py
162 0.958275 3 S s 125 0.929743 2 S s
7 0.667676 1 Zn s 134 0.658586 2 S py
Vector 95 Occ=0.000000D+00 E= 1.466233D+00
MO Center= -1.9D-01, 2.1D-01, -1.6D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.455018 2 S pz 178 -1.337276 3 S pz
138 -1.291338 2 S pz 175 1.199273 3 S pz
144 -1.160345 2 S pz 181 1.086651 3 S pz
84 0.660259 1 Zn fxyz 135 0.630311 2 S pz
172 -0.581556 3 S pz 50 0.358604 1 Zn dxz
Vector 96 Occ=0.000000D+00 E= 1.527214D+00
MO Center= -1.4D-01, 1.6D-01, -4.8D-07, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.784750 1 Zn s 5 2.167848 1 Zn s
7 -1.995243 1 Zn s 169 1.849503 3 S s
54 1.672818 1 Zn dxx 142 -1.476316 2 S px
24 -1.437314 1 Zn px 57 1.406538 1 Zn dyy
59 1.404125 1 Zn dzz 132 -1.364195 2 S s
Vector 97 Occ=0.000000D+00 E= 1.578007D+00
MO Center= -1.6D-02, 1.8D-01, 1.3D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 6.292582 1 Zn s 5 4.521340 1 Zn s
7 -3.867247 1 Zn s 54 3.763612 1 Zn dxx
57 2.985804 1 Zn dyy 59 2.991097 1 Zn dzz
3 2.898882 1 Zn s 48 2.632501 1 Zn dxx
162 -2.203712 3 S s 51 2.097036 1 Zn dyy
Vector 98 Occ=0.000000D+00 E= 1.600567D+00
MO Center= 3.1D-01, 1.6D-01, -4.6D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.641511 1 Zn fxxz 178 -1.285337 3 S pz
175 1.064021 3 S pz 181 1.025959 3 S pz
141 -0.996178 2 S pz 144 0.834853 2 S pz
138 0.825435 2 S pz 172 -0.674414 3 S pz
135 -0.560580 2 S pz 89 -0.473569 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.601216D+00
MO Center= 1.9D-01, 6.9D-02, 4.0D-06, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.288436 1 Zn s 5 10.414200 1 Zn s
7 -8.564535 1 Zn s 54 7.896729 1 Zn dxx
57 6.837655 1 Zn dyy 59 6.836206 1 Zn dzz
3 6.348886 1 Zn s 48 5.085292 1 Zn dxx
51 4.747424 1 Zn dyy 53 4.742779 1 Zn dzz
Vector 100 Occ=0.000000D+00 E= 1.818510D+00
MO Center= -3.1D-01, 2.1D-01, 1.1D-07, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.558560 1 Zn dxx 54 2.467597 1 Zn dxx
4 2.216558 1 Zn s 139 -2.003759 2 S px
176 1.822181 3 S px 162 -1.744936 3 S s
3 1.370377 1 Zn s 169 -1.247743 3 S s
136 1.141520 2 S px 173 -1.019106 3 S px
Vector 101 Occ=0.000000D+00 E= 1.877381D+00
MO Center= -2.0D+00, 2.2D-01, -3.0D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.851376 2 S dyz 155 -1.170404 2 S dyz
84 -0.574329 1 Zn fxyz 186 -0.415384 3 S dyz
192 0.257579 3 S dyz 147 0.152295 2 S dxz
58 0.108485 1 Zn dyz 153 -0.094640 2 S dxz
181 -0.041467 3 S pz 38 0.036775 1 Zn dxz
Vector 102 Occ=0.000000D+00 E= 1.877654D+00
MO Center= -2.0D+00, 2.2D-01, 5.8D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.928994 2 S dyy 150 -0.924416 2 S dzz
154 -0.608014 2 S dyy 156 0.564127 2 S dzz
85 0.321494 1 Zn fxzz 83 -0.249829 1 Zn fxyy
185 -0.202324 3 S dyy 187 0.196998 3 S dzz
146 0.161645 2 S dxy 24 0.149619 1 Zn px
Vector 103 Occ=0.000000D+00 E= 1.890196D+00
MO Center= 2.0D+00, 2.0D-01, -1.4D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.855141 3 S dyz 192 -1.187517 3 S dyz
149 0.439692 2 S dyz 84 0.417829 1 Zn fxyz
155 -0.287238 2 S dyz 58 0.175517 1 Zn dyz
184 -0.143006 3 S dxz 190 0.090151 3 S dxz
87 0.044137 1 Zn fyyz 147 0.041499 2 S dxz
Vector 104 Occ=0.000000D+00 E= 1.890455D+00
MO Center= 1.9D+00, 1.9D-01, -8.7D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.940848 3 S dyy 187 -0.876240 3 S dzz
24 -0.732614 1 Zn px 169 0.727438 3 S s
193 0.600268 3 S dzz 191 -0.563637 3 S dyy
85 -0.526681 1 Zn fxzz 125 -0.465162 2 S s
7 -0.441855 1 Zn s 132 -0.417388 2 S s
Vector 105 Occ=0.000000D+00 E= 1.936673D+00
MO Center= 4.5D-01, 8.8D-02, 2.6D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.121600 1 Zn px 169 -3.203544 3 S s
132 2.999304 2 S s 125 2.149525 2 S s
83 1.895803 1 Zn fxyy 85 1.882859 1 Zn fxzz
176 -1.739273 3 S px 15 -1.153172 1 Zn px
48 -0.970481 1 Zn dxx 142 0.956968 2 S px
Vector 106 Occ=0.000000D+00 E= 2.019991D+00
MO Center= -1.9D+00, 2.0D-01, 4.2D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.823734 2 S dxz 153 -1.494453 2 S dxz
82 0.855888 1 Zn fxxz 56 -0.464370 1 Zn dxz
89 -0.355255 1 Zn fzzz 87 -0.347807 1 Zn fyyz
144 -0.279351 2 S pz 184 -0.272081 3 S dxz
190 0.225939 3 S dxz 181 0.224512 3 S pz
Vector 107 Occ=0.000000D+00 E= 2.022779D+00
MO Center= -1.6D+00, 2.0D-01, -1.7D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.710956 2 S dxy 162 1.643884 3 S s
152 -1.419349 2 S dxy 54 -1.091037 1 Zn dxx
125 1.038814 2 S s 81 0.906563 1 Zn fxxy
7 0.761280 1 Zn s 24 -0.705781 1 Zn px
132 -0.638239 2 S s 183 -0.561042 3 S dxy
Vector 108 Occ=0.000000D+00 E= 2.043045D+00
MO Center= 1.6D+00, 1.7D-01, -1.2D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.750416 3 S dxy 189 -1.560015 3 S dxy
125 -1.223484 2 S s 24 -1.047902 1 Zn px
169 0.886144 3 S s 37 -0.802375 1 Zn dxy
31 0.741030 1 Zn dxy 49 -0.734942 1 Zn dxy
132 -0.655545 2 S s 146 0.651656 2 S dxy
Vector 109 Occ=0.000000D+00 E= 2.063075D+00
MO Center= 1.9D+00, 1.9D-01, 7.5D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.849683 3 S dxz 190 -1.607761 3 S dxz
38 -0.722567 1 Zn dxz 50 -0.706825 1 Zn dxz
32 0.672596 1 Zn dxz 82 -0.589014 1 Zn fxxz
56 -0.522627 1 Zn dxz 147 0.403030 2 S dxz
153 -0.389316 2 S dxz 181 0.380951 3 S pz
Vector 110 Occ=0.000000D+00 E= 2.085991D+00
MO Center= 2.9D-02, 6.0D-02, 2.3D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.677802 1 Zn dyz 34 -3.923927 1 Zn dyz
52 2.362487 1 Zn dyz 109 1.509853 1 Zn gxxyz
116 1.508600 1 Zn gyyyz 118 1.509924 1 Zn gyzzz
46 -1.369900 1 Zn dyz 58 -0.789924 1 Zn dyz
94 0.212787 1 Zn gxxyz 101 0.213422 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.086015D+00
MO Center= 2.8D-02, 6.0D-02, -5.0D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.359336 1 Zn dyy 41 -2.318641 1 Zn dzz
33 -1.977085 1 Zn dyy 35 1.946961 1 Zn dzz
51 1.180984 1 Zn dyy 53 -1.181416 1 Zn dzz
110 -0.760074 1 Zn gxxzz 115 0.761085 1 Zn gyyyy
108 0.749917 1 Zn gxxyy 119 -0.748207 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.161570D+00
MO Center= 5.6D-02, 4.9D-02, 5.3D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.831293 1 Zn dxz 32 -4.099967 1 Zn dxz
50 2.748177 1 Zn dxz 112 1.548646 1 Zn gxyyz
114 1.550524 1 Zn gxzzz 107 1.537429 1 Zn gxxxz
44 -1.418085 1 Zn dxz 56 -1.271475 1 Zn dxz
181 0.267336 3 S pz 144 -0.254707 2 S pz
Vector 113 Occ=0.000000D+00 E= 2.165988D+00
MO Center= 4.2D-02, 1.3D-01, -5.2D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.802024 1 Zn dxy 31 -4.083305 1 Zn dxy
49 2.807591 1 Zn dxy 24 -1.862161 1 Zn px
169 1.615377 3 S s 111 1.539241 1 Zn gxyyy
113 1.541105 1 Zn gxyzz 106 1.525826 1 Zn gxxxy
43 -1.410123 1 Zn dxy 55 -1.374920 1 Zn dxy
Vector 114 Occ=0.000000D+00 E= 2.225673D+00
MO Center= 2.4D-02, 9.3D-02, -2.7D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.366489 1 Zn dxx 4 -3.188161 1 Zn s
5 -3.026682 1 Zn s 162 -2.357135 3 S s
176 2.243210 3 S px 139 -2.079923 2 S px
125 -1.997515 2 S s 36 1.918833 1 Zn dxx
35 1.711497 1 Zn dzz 33 1.677315 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.332061D+00
MO Center= -1.5D-01, 1.7D-01, -2.0D-08, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.195261 1 Zn px 125 2.060447 2 S s
85 -1.850964 1 Zn fxzz 83 -1.803391 1 Zn fxyy
162 -1.750890 3 S s 18 1.652496 1 Zn px
176 1.461635 3 S px 188 -1.228811 3 S dxx
139 1.191736 2 S px 124 -1.004854 2 S s
Vector 116 Occ=0.000000D+00 E= 2.463443D+00
MO Center= 2.2D-01, 7.9D-02, 2.6D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -3.989081 3 S s 54 3.664857 1 Zn dxx
125 -3.429711 2 S s 36 -2.546470 1 Zn dxx
30 2.218351 1 Zn dxx 7 1.849796 1 Zn s
169 -1.695002 3 S s 161 1.404962 3 S s
179 1.292528 3 S px 48 -1.179625 1 Zn dxx
Vector 117 Occ=0.000000D+00 E= 3.581260D+00
MO Center= -1.8D-01, 2.0D-01, 1.2D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.561826 2 S s 125 5.380747 2 S s
161 -5.081471 3 S s 162 -5.042713 3 S s
151 -2.544930 2 S dxx 154 -2.511368 2 S dyy
156 -2.509323 2 S dzz 188 2.387897 3 S dxx
191 2.325989 3 S dyy 193 2.318650 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.681542D+00
MO Center= 7.1D-02, 2.1D-01, 2.7D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.908089 3 S s 125 7.401161 2 S s
161 5.205455 3 S s 124 5.044320 2 S s
7 4.979547 1 Zn s 54 -3.171068 1 Zn dxx
188 -3.050461 3 S dxx 191 -2.929263 3 S dyy
193 -2.927804 3 S dzz 151 -2.900308 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.740776D+00
MO Center= 2.9D-02, 5.0D-02, -9.4D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464993 1 Zn fxxz 77 1.415828 1 Zn fyyz
79 1.411149 1 Zn fzzz 14 -1.219917 1 Zn pz
87 -0.937115 1 Zn fyyz 89 -0.935355 1 Zn fzzz
82 -0.921718 1 Zn fxxz 17 0.541620 1 Zn pz
26 -0.502156 1 Zn pz 23 -0.398801 1 Zn pz
Vector 120 Occ=0.000000D+00 E= 3.743023D+00
MO Center= 2.9D-02, 4.4D-02, 9.0D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.018583 3 S s 125 1.904635 2 S s
7 1.562206 1 Zn s 71 -1.433130 1 Zn fxxy
76 -1.386119 1 Zn fyyy 78 -1.381551 1 Zn fyzz
13 1.187381 1 Zn py 54 -1.006509 1 Zn dxx
161 0.990805 3 S s 124 0.985835 2 S s
Vector 121 Occ=0.000000D+00 E= 3.922385D+00
MO Center= 1.1D-01, 5.7D-02, -4.0D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.064914 1 Zn px 132 1.528890 2 S s
73 -1.505852 1 Zn fxyy 75 -1.504739 1 Zn fxzz
161 -1.462161 3 S s 162 -1.443100 3 S s
169 -1.380005 3 S s 70 -1.274538 1 Zn fxxx
12 1.170698 1 Zn px 80 1.093722 1 Zn fxxx
Vector 122 Occ=0.000000D+00 E= 4.199437D+00
MO Center= 1.1D-02, 4.6D-02, 1.1D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.396691 1 Zn s 3 14.628416 1 Zn s
48 11.269847 1 Zn dxx 51 11.009332 1 Zn dyy
53 11.007723 1 Zn dzz 6 -10.541960 1 Zn s
5 9.325667 1 Zn s 7 -6.554695 1 Zn s
54 6.408082 1 Zn dxx 57 6.181757 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.666401D+00
MO Center= 2.8D-02, 5.1D-02, -2.9D-09, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.839572 1 Zn fyyz 87 -1.566216 1 Zn fyyz
79 -0.940665 1 Zn fzzz 89 0.523294 1 Zn fzzz
67 0.158673 1 Zn fyyz 69 -0.052722 1 Zn fzzz
20 -0.038603 1 Zn pz 17 0.033936 1 Zn pz
Vector 124 Occ=0.000000D+00 E= 4.666402D+00
MO Center= 2.8D-02, 5.1D-02, -2.8D-09, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.832028 1 Zn fyzz 88 -1.561795 1 Zn fyzz
76 -0.948226 1 Zn fyyy 86 0.527725 1 Zn fyyy
68 0.158360 1 Zn fyzz 66 -0.053035 1 Zn fyyy
19 -0.038941 1 Zn py 16 0.034814 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.677364D+00
MO Center= 2.8D-02, 5.5D-02, -7.4D-09, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635513 1 Zn fxyz 84 -2.584971 1 Zn fxyz
64 0.259557 1 Zn fxyz 192 0.075217 3 S dyz
155 -0.060379 2 S dyz 56 -0.045597 1 Zn dxz
153 -0.045520 2 S dxz 190 -0.043152 3 S dxz
186 -0.041175 3 S dyz 149 0.034893 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.677415D+00
MO Center= 2.8D-02, 5.5D-02, -1.3D-09, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.333468 1 Zn fxyy 75 -2.301992 1 Zn fxzz
83 -1.299993 1 Zn fxyy 85 1.285137 1 Zn fxzz
63 0.130633 1 Zn fxyy 65 -0.128924 1 Zn fxzz
24 -0.061734 1 Zn px 55 -0.051671 1 Zn dxy
169 0.050927 3 S s 152 -0.044455 2 S dxy
Vector 127 Occ=0.000000D+00 E= 4.783440D+00
MO Center= 3.2D-02, 5.2D-02, 3.6D-07, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.961054 1 Zn fxxz 82 -1.775908 1 Zn fxxz
79 -0.767085 1 Zn fzzz 77 -0.738634 1 Zn fyyz
89 0.549059 1 Zn fzzz 87 0.532085 1 Zn fyyz
190 -0.272569 3 S dxz 153 0.231542 2 S dxz
62 0.168749 1 Zn fxxz 178 0.134646 3 S pz
Vector 128 Occ=0.000000D+00 E= 4.796278D+00
MO Center= 3.1D-02, 8.0D-02, -3.6D-07, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.973051 1 Zn fxxy 81 -1.814707 1 Zn fxxy
78 -0.775501 1 Zn fyzz 76 -0.749660 1 Zn fyyy
48 -0.616613 1 Zn dxx 88 0.569360 1 Zn fyzz
86 0.553790 1 Zn fyyy 3 -0.305188 1 Zn s
4 -0.300966 1 Zn s 6 0.272300 1 Zn s
Vector 129 Occ=0.000000D+00 E= 5.072421D+00
MO Center= 3.0D-02, 4.5D-02, 2.2D-09, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.959736 1 Zn fxzz 83 1.925453 1 Zn fxyy
75 -1.751147 1 Zn fxzz 73 -1.707150 1 Zn fxyy
70 1.441278 1 Zn fxxx 15 -1.121100 1 Zn px
24 1.097548 1 Zn px 162 1.011366 3 S s
169 -1.014967 3 S s 18 -0.771195 1 Zn px
Vector 130 Occ=0.000000D+00 E= 5.994660D+00
MO Center= 2.9D-02, 5.4D-02, -4.2D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.291168 1 Zn dyz 40 -3.933674 1 Zn dyz
109 -3.377294 1 Zn gxxyz 116 -3.393223 1 Zn gyyyz
118 -3.389531 1 Zn gyzzz 46 1.672228 1 Zn dyz
52 -1.349851 1 Zn dyz 58 0.402144 1 Zn dyz
94 -0.064922 1 Zn gxxyz 103 -0.062609 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.994669D+00
MO Center= 2.9D-02, 5.4D-02, 4.8D-09, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.657073 1 Zn dyy 35 -2.634000 1 Zn dzz
39 -1.982822 1 Zn dyy 41 1.950794 1 Zn dzz
115 -1.708768 1 Zn gyyyy 108 -1.690396 1 Zn gxxyy
110 1.686820 1 Zn gxxzz 119 1.682535 1 Zn gzzzz
45 0.845505 1 Zn dyy 47 -0.826696 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.053489D+00
MO Center= 2.7D-02, 5.0D-02, 1.3D-06, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.505948 1 Zn dxz 38 -4.147908 1 Zn dxz
112 -3.501481 1 Zn gxyyz 114 -3.497899 1 Zn gxzzz
107 -3.415874 1 Zn gxxxz 44 1.748408 1 Zn dxz
50 -1.600073 1 Zn dxz 56 0.642285 1 Zn dxz
181 -0.102612 3 S pz 144 0.099001 2 S pz
Vector 133 Occ=0.000000D+00 E= 6.055195D+00
MO Center= 2.7D-02, 6.3D-02, -1.3D-06, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.522950 1 Zn dxy 37 -4.165022 1 Zn dxy
111 -3.507746 1 Zn gxyyy 113 -3.504152 1 Zn gxyzz
106 -3.418166 1 Zn gxxxy 43 1.754363 1 Zn dxy
49 -1.625221 1 Zn dxy 55 0.688984 1 Zn dxy
24 0.676010 1 Zn px 169 -0.575757 3 S s
Vector 134 Occ=0.000000D+00 E= 6.212676D+00
MO Center= 2.9D-02, 3.8D-02, 2.1D-09, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.578224 1 Zn dxx 36 -2.859168 1 Zn dxx
105 -2.122268 1 Zn gxxxx 117 2.068287 1 Zn gyyzz
54 2.036855 1 Zn dxx 35 -1.825233 1 Zn dzz
162 -1.818023 3 S s 33 -1.784185 1 Zn dyy
48 -1.485376 1 Zn dxx 125 -1.407337 2 S s
Vector 135 Occ=0.000000D+00 E= 7.083063D+00
MO Center= 2.9D-02, 5.2D-02, 2.7D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.929999 1 Zn gyyzz 115 -0.831348 1 Zn gyyyy
119 -0.722768 1 Zn gzzzz 102 -0.717087 1 Zn gyyzz
4 -0.460662 1 Zn s 108 0.402688 1 Zn gxxyy
110 -0.262909 1 Zn gxxzz 48 -0.169211 1 Zn dxx
51 -0.166636 1 Zn dyy 53 -0.167218 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.083087D+00
MO Center= 2.9D-02, 5.2D-02, 2.8D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.350802 1 Zn gyyyz 118 -3.133381 1 Zn gyzzz
109 -0.666559 1 Zn gxxyz 101 -0.516073 1 Zn gyyyz
103 0.481751 1 Zn gyzzz 112 0.127310 1 Zn gxyyz
94 0.102200 1 Zn gxxyz 114 -0.040380 1 Zn gxzzz
Vector 137 Occ=0.000000D+00 E= 7.085462D+00
MO Center= 2.9D-02, 5.2D-02, 4.4D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.718961 1 Zn gxyzz 111 -2.457871 1 Zn gxyyy
98 -1.032868 1 Zn gxyzz 96 0.379306 1 Zn gxyyy
106 0.230623 1 Zn gxxxy 108 -0.191562 1 Zn gxxyy
110 0.183453 1 Zn gxxzz 117 -0.065830 1 Zn gyyzz
115 0.042839 1 Zn gyyyy 91 -0.034322 1 Zn gxxxy
Vector 138 Occ=0.000000D+00 E= 7.085464D+00
MO Center= 2.9D-02, 5.2D-02, 5.3D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.044534 1 Zn gxyyz 114 -2.133407 1 Zn gxzzz
97 -1.085039 1 Zn gxyyz 109 0.368197 1 Zn gxxyz
99 0.327305 1 Zn gxzzz 107 -0.226226 1 Zn gxxxz
116 -0.105898 1 Zn gyyyz 94 -0.056628 1 Zn gxxyz
92 0.033751 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.086667D+00
MO Center= 2.9D-02, 5.2D-02, 1.1D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.752347 1 Zn gxxyy 110 -3.593868 1 Zn gxxzz
119 0.668010 1 Zn gzzzz 93 -0.582657 1 Zn gxxyy
115 -0.550272 1 Zn gyyyy 95 0.546802 1 Zn gxxzz
117 -0.472537 1 Zn gyyzz 113 0.369355 1 Zn gxyzz
104 -0.105712 1 Zn gzzzz 111 -0.091191 1 Zn gxyyy
Vector 140 Occ=0.000000D+00 E= 7.086711D+00
MO Center= 2.9D-02, 5.2D-02, 2.5D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.349064 1 Zn gxxyz 118 -1.514321 1 Zn gyzzz
94 -1.129895 1 Zn gxxyz 116 -0.923218 1 Zn gyyyz
112 -0.309679 1 Zn gxyyz 103 0.234098 1 Zn gyzzz
101 0.143175 1 Zn gyyyz 114 0.143459 1 Zn gxzzz
97 0.047682 1 Zn gxyyz 107 -0.039758 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.097471D+00
MO Center= 3.0D-02, 5.2D-02, -3.2D-07, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.543458 1 Zn gxxxy 113 -2.979296 1 Zn gxyzz
111 -2.388090 1 Zn gxyyy 91 -0.528963 1 Zn gxxxy
98 0.472139 1 Zn gxyzz 96 0.381279 1 Zn gxyyy
31 -0.137394 1 Zn dxy 37 0.116374 1 Zn dxy
49 0.091419 1 Zn dxy 85 -0.073178 1 Zn fxzz
Vector 142 Occ=0.000000D+00 E= 7.097599D+00
MO Center= 3.0D-02, 5.2D-02, 3.2D-07, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.538514 1 Zn gxxxz 114 -2.686122 1 Zn gxzzz
112 -2.106550 1 Zn gxyyz 92 -0.529591 1 Zn gxxxz
99 0.426012 1 Zn gxzzz 97 0.336940 1 Zn gxyyz
32 -0.125873 1 Zn dxz 109 0.108029 1 Zn gxxyz
38 0.106453 1 Zn dxz 190 0.076764 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.165503D+00
MO Center= 2.9D-02, 5.2D-02, -1.4D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.061831 1 Zn gxxzz 108 2.856973 1 Zn gxxyy
105 -1.428245 1 Zn gxxxx 117 -0.851025 1 Zn gyyzz
48 -0.656829 1 Zn dxx 5 0.571838 1 Zn s
3 0.567364 1 Zn s 95 -0.566271 1 Zn gxxzz
93 -0.535182 1 Zn gxxyy 36 -0.445504 1 Zn dxx
Vector 144 Occ=0.000000D+00 E= 8.058408D+00
MO Center= 3.0D-02, 4.6D-02, 1.2D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.455612 1 Zn s 3 27.407547 1 Zn s
6 -24.405789 1 Zn s 48 20.183478 1 Zn dxx
51 19.843045 1 Zn dyy 53 19.840371 1 Zn dzz
108 -17.448057 1 Zn gxxyy 110 -17.451389 1 Zn gxxzz
117 -17.479207 1 Zn gyyzz 39 -11.925004 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.201445D+01
MO Center= -1.2D+00, 2.1D-01, 1.5D-11, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.469312 2 S s 125 3.258378 2 S s
122 -2.768818 2 S s 161 -2.555499 3 S s
145 -2.103357 2 S dxx 148 -2.096592 2 S dyy
150 -2.096366 2 S dzz 159 1.572392 3 S s
123 1.543652 2 S s 154 -1.547016 2 S dyy
Vector 146 Occ=0.000000D+00 E= 1.207622D+01
MO Center= 1.1D+00, 2.0D-01, -6.3D-11, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.415554 3 S s 162 4.230942 3 S s
125 2.803108 2 S s 159 -2.769203 3 S s
124 2.505031 2 S s 182 -2.148335 3 S dxx
185 -2.143112 3 S dyy 187 -2.144227 3 S dzz
7 2.044614 1 Zn s 188 -1.727946 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542427D+01
MO Center= 2.8D-02, 3.3D-02, -1.1D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.523412 1 Zn gxxyy 115 1.516348 1 Zn gyyyy
119 -1.456046 1 Zn gzzzz 110 -1.447940 1 Zn gxxzz
39 1.356437 1 Zn dyy 41 -1.314929 1 Zn dzz
95 0.936200 1 Zn gxxzz 100 -0.924381 1 Zn gyyyy
104 0.923842 1 Zn gzzzz 93 -0.908751 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542428D+01
MO Center= 2.8D-02, 3.3D-02, -1.6D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.971694 1 Zn gxxyz 116 2.972946 1 Zn gyyyz
118 2.972522 1 Zn gyzzz 40 2.671661 1 Zn dyz
94 -1.845169 1 Zn gxxyz 101 -1.849021 1 Zn gyyyz
103 -1.847841 1 Zn gyzzz 34 -1.480664 1 Zn dyz
14 0.747970 1 Zn pz 52 0.676814 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546608D+01
MO Center= -1.2D-01, 5.8D-02, -2.7D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.310481 1 Zn pz 23 6.233051 1 Zn pz
72 -5.068192 1 Zn fxxz 77 -5.055490 1 Zn fyyz
79 -5.054488 1 Zn fzzz 17 3.776243 1 Zn pz
82 -3.306309 1 Zn fxxz 87 -3.312151 1 Zn fyyz
89 -3.312555 1 Zn fzzz 20 2.619736 1 Zn pz
Vector 150 Occ=0.000000D+00 E= 1.546667D+01
MO Center= -1.3D-01, 4.5D-02, 2.7D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 8.302829 1 Zn py 22 7.080482 1 Zn py
71 -5.757193 1 Zn fxxy 76 -5.741944 1 Zn fyyy
78 -5.740731 1 Zn fyzz 16 4.288199 1 Zn py
81 -3.754066 1 Zn fxxy 86 -3.760862 1 Zn fyyy
88 -3.761348 1 Zn fyzz 19 2.972511 1 Zn py
Vector 151 Occ=0.000000D+00 E= 1.547061D+01
MO Center= 1.9D-01, 4.7D-02, -5.3D-06, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 11.742917 1 Zn py 22 10.014290 1 Zn py
71 -8.162890 1 Zn fxxy 76 -8.116117 1 Zn fyyy
78 -8.113847 1 Zn fyzz 16 6.063241 1 Zn py
81 -5.306385 1 Zn fxxy 86 -5.319450 1 Zn fyyy
88 -5.320335 1 Zn fyzz 19 4.203689 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547104D+01
MO Center= 1.8D-01, 6.5D-02, 5.4D-06, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.428114 1 Zn pz 23 10.597075 1 Zn pz
72 -8.641543 1 Zn fxxz 77 -8.589065 1 Zn fyyz
79 -8.586712 1 Zn fzzz 17 6.417378 1 Zn pz
82 -5.616612 1 Zn fxxz 87 -5.630811 1 Zn fyyz
89 -5.631731 1 Zn fzzz 20 4.452296 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556873D+01
MO Center= -2.5D-02, 7.0D-02, 8.2D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.095064 1 Zn px 21 12.105025 1 Zn px
73 -9.967155 1 Zn fxyy 75 -9.957561 1 Zn fxzz
70 -9.711327 1 Zn fxxx 15 7.217024 1 Zn px
80 -6.337013 1 Zn fxxx 83 -6.252730 1 Zn fxyy
85 -6.256928 1 Zn fxzz 18 4.913484 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.557917D+01
MO Center= 5.9D-02, 9.7D-02, -2.2D-10, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 2.765937 1 Zn gyyzz 12 1.522117 1 Zn px
36 -1.458515 1 Zn dxx 119 1.388254 1 Zn gzzzz
115 1.377761 1 Zn gyyyy 48 -1.348325 1 Zn dxx
21 1.300495 1 Zn px 105 -1.302347 1 Zn gxxxx
41 1.241386 1 Zn dzz 39 1.231913 1 Zn dyy
Vector 155 Occ=0.000000D+00 E= 1.560718D+01
MO Center= 2.9D-02, 5.2D-02, 2.2D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.612656 1 Zn fyyz 77 -1.492643 1 Zn fyyz
69 -0.864103 1 Zn fzzz 87 0.623763 1 Zn fyyz
79 0.510532 1 Zn fzzz 89 -0.197202 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.560718D+01
MO Center= 2.9D-02, 5.2D-02, 1.8D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.603371 1 Zn fyzz 78 -1.516227 1 Zn fyzz
66 -0.873393 1 Zn fyyy 88 0.603573 1 Zn fyzz
76 0.486952 1 Zn fyyy 86 -0.217394 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.561508D+01
MO Center= 2.9D-02, 5.0D-02, 1.0D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.257908 1 Zn fxyz 74 -2.458656 1 Zn fxyz
84 1.015244 1 Zn fxyz 38 0.047633 1 Zn dxz
112 0.047079 1 Zn gxyyz 107 0.046456 1 Zn gxxxz
114 0.045583 1 Zn gxzzz 62 -0.036809 1 Zn fxxz
32 -0.030674 1 Zn dxz 97 -0.030136 1 Zn gxyyz
Vector 158 Occ=0.000000D+00 E= 1.561509D+01
MO Center= 2.9D-02, 5.0D-02, -1.1D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.148895 1 Zn fxyy 65 -2.108807 1 Zn fxzz
75 1.265785 1 Zn fxzz 73 -1.192783 1 Zn fxyy
83 0.542408 1 Zn fxyy 85 -0.472844 1 Zn fxzz
12 -0.067167 1 Zn px 21 -0.058156 1 Zn px
117 0.058298 1 Zn gyyzz 70 0.054167 1 Zn fxxx
Vector 159 Occ=0.000000D+00 E= 1.564597D+01
MO Center= 5.2D-02, 5.1D-02, 2.8D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.657414 1 Zn gxxyy 110 7.677082 1 Zn gxxzz
117 7.456943 1 Zn gyyzz 6 7.176441 1 Zn s
4 -4.828265 1 Zn s 30 -3.994248 1 Zn dxx
105 3.941678 1 Zn gxxxx 33 -3.844074 1 Zn dyy
35 -3.854920 1 Zn dzz 119 3.738601 1 Zn gzzzz
Vector 160 Occ=0.000000D+00 E= 1.566643D+01
MO Center= 2.7D-02, 5.3D-02, -3.3D-07, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.708506 1 Zn fxxz 72 -1.297787 1 Zn fxxz
82 0.890963 1 Zn fxxz 79 0.700305 1 Zn fzzz
77 0.687006 1 Zn fyyz 69 -0.664073 1 Zn fzzz
67 -0.641488 1 Zn fyyz 14 -0.415495 1 Zn pz
23 -0.373568 1 Zn pz 17 -0.198937 1 Zn pz
Vector 161 Occ=0.000000D+00 E= 1.567704D+01
MO Center= 2.7D-02, 2.3D-02, 2.9D-07, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.618609 1 Zn fxxy 71 -1.444689 1 Zn fxxy
108 1.142560 1 Zn gxxyy 110 1.112516 1 Zn gxxzz
105 0.874176 1 Zn gxxxx 30 -0.803953 1 Zn dxx
6 0.770046 1 Zn s 81 0.771736 1 Zn fxxy
68 -0.662079 1 Zn fyzz 36 0.656667 1 Zn dxx
Vector 162 Occ=0.000000D+00 E= 1.582525D+01
MO Center= 2.8D-02, 5.3D-02, -1.5D-09, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.596889 1 Zn px 70 -2.414187 1 Zn fxxx
21 2.020026 1 Zn px 85 -1.857583 1 Zn fxzz
83 -1.841886 1 Zn fxyy 65 -1.740792 1 Zn fxzz
63 -1.693477 1 Zn fxyy 15 1.654288 1 Zn px
18 1.128328 1 Zn px 60 1.005220 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.703031D+01
MO Center= -1.4D+00, 2.2D-01, 3.6D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.242905 2 S py 127 -1.093803 2 S py
137 -0.859252 2 S py 167 -0.585773 3 S py
140 0.531276 2 S py 164 0.515983 3 S py
174 0.401841 3 S py 143 -0.367594 2 S py
177 -0.243819 3 S py 134 0.213539 2 S py
Vector 164 Occ=0.000000D+00 E= 1.703235D+01
MO Center= -1.9D+00, 2.2D-01, -2.9D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.325604 2 S pz 128 -1.166248 2 S pz
138 -0.917022 2 S pz 141 0.568418 2 S pz
144 -0.397116 2 S pz 168 -0.371287 3 S pz
165 0.327466 3 S pz 175 0.252707 3 S pz
135 0.238155 2 S pz 178 -0.149124 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.705853D+01
MO Center= 1.4D+00, 2.1D-01, -1.1D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.243032 3 S py 164 -1.092674 3 S py
174 -0.863432 3 S py 130 0.584436 2 S py
177 0.544177 3 S py 127 -0.513281 2 S py
137 -0.408885 2 S py 180 -0.393580 3 S py
140 0.262228 2 S py 171 0.257527 3 S py
Vector 166 Occ=0.000000D+00 E= 1.707681D+01
MO Center= 1.9D+00, 2.0D-01, 4.4D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.326544 3 S pz 165 -1.166143 3 S pz
175 -0.921292 3 S pz 178 0.578869 3 S pz
181 -0.414323 3 S pz 131 0.372813 2 S pz
128 -0.326941 2 S pz 172 0.266797 3 S pz
138 -0.262836 2 S pz 141 0.172404 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.724673D+01
MO Center= -8.4D-01, 2.1D-01, -3.3D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.157186 2 S px 126 -1.001336 2 S px
24 -0.951101 1 Zn px 169 0.930051 3 S s
136 -0.889939 2 S px 166 0.783794 3 S px
12 0.771576 1 Zn px 132 -0.729186 2 S s
139 0.729845 2 S px 163 -0.679745 3 S px
Vector 168 Occ=0.000000D+00 E= 1.739939D+01
MO Center= 8.1D-01, 2.0D-01, -9.8D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.245412 3 S s 166 -1.167447 3 S px
125 1.068993 2 S s 163 1.001694 3 S px
173 0.946822 3 S px 176 -0.931604 3 S px
4 0.851372 1 Zn s 129 0.791623 2 S px
7 -0.764064 1 Zn s 54 -0.674406 1 Zn dxx
Vector 169 Occ=0.000000D+00 E= 1.934967D+01
MO Center= 2.9D-02, 5.2D-02, 4.3D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.885879 1 Zn gyyyz 103 -3.776930 1 Zn gyzzz
116 -2.114370 1 Zn gyyyz 118 2.055791 1 Zn gyzzz
94 -0.328802 1 Zn gxxyz 109 0.179257 1 Zn gxxyz
97 0.134012 1 Zn gxyyz 112 -0.072901 1 Zn gxyyz
99 -0.037936 1 Zn gxzzz
Vector 170 Occ=0.000000D+00 E= 1.934967D+01
MO Center= 2.9D-02, 5.2D-02, 4.3D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.748563 1 Zn gyyzz 117 -3.113245 1 Zn gyyzz
100 -0.984449 1 Zn gyyyy 104 -0.929733 1 Zn gzzzz
115 0.543151 1 Zn gyyyy 119 0.513731 1 Zn gzzzz
93 0.170889 1 Zn gxxyy 95 -0.159358 1 Zn gxxzz
98 0.124066 1 Zn gxyzz 110 0.102064 1 Zn gxxzz
Vector 171 Occ=0.000000D+00 E= 1.935215D+01
MO Center= 2.9D-02, 5.2D-02, 7.3D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.927937 1 Zn gxyzz 113 -4.315368 1 Zn gxyzz
96 -2.895790 1 Zn gxyyy 111 1.574999 1 Zn gxyyy
91 0.254535 1 Zn gxxxy 106 -0.139759 1 Zn gxxxy
102 -0.091333 1 Zn gyyzz 117 0.049596 1 Zn gyyzz
Vector 172 Occ=0.000000D+00 E= 1.935215D+01
MO Center= 2.9D-02, 5.2D-02, 7.6D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.299317 1 Zn gxyyz 112 -4.515730 1 Zn gxyyz
99 -2.526553 1 Zn gxzzz 114 1.375803 1 Zn gxzzz
92 -0.241193 1 Zn gxxxz 107 0.132329 1 Zn gxxxz
101 -0.064857 1 Zn gyyyz 103 0.056516 1 Zn gyzzz
116 0.035297 1 Zn gyyyz 118 -0.030756 1 Zn gyzzz
Vector 173 Occ=0.000000D+00 E= 1.935364D+01
MO Center= 2.9D-02, 5.2D-02, 6.3D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.458883 1 Zn gxxyy 95 -4.226403 1 Zn gxxzz
108 -2.427936 1 Zn gxxyy 110 2.299588 1 Zn gxxzz
104 0.745075 1 Zn gzzzz 100 -0.701542 1 Zn gyyyy
119 -0.405933 1 Zn gzzzz 115 0.380646 1 Zn gyyyy
102 -0.247698 1 Zn gyyzz 117 0.133237 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935367D+01
MO Center= 2.9D-02, 5.2D-02, 2.5D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.688892 1 Zn gxxyz 109 -4.729493 1 Zn gxxyz
103 -1.592156 1 Zn gyzzz 101 -1.302281 1 Zn gyyyz
118 0.865805 1 Zn gyzzz 116 0.708018 1 Zn gyyyz
92 -0.084876 1 Zn gxxxz 99 0.073090 1 Zn gxzzz
107 0.046264 1 Zn gxxxz 114 -0.039704 1 Zn gxzzz
Vector 175 Occ=0.000000D+00 E= 1.936054D+01
MO Center= 2.9D-02, 5.2D-02, 2.1D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.097894 1 Zn gxxxy 98 -3.566126 1 Zn gxyzz
96 -2.894711 1 Zn gxyyy 106 -2.248918 1 Zn gxxxy
113 1.928848 1 Zn gxyzz 111 1.563306 1 Zn gxyyy
93 0.100332 1 Zn gxxyy 95 -0.060866 1 Zn gxxzz
108 -0.051907 1 Zn gxxyy 15 -0.043321 1 Zn px
Vector 176 Occ=0.000000D+00 E= 1.936092D+01
MO Center= 2.9D-02, 5.2D-02, -2.7D-09, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.098220 1 Zn gxxxz 99 -3.222288 1 Zn gxzzz
97 -2.586145 1 Zn gxyyz 107 -2.247179 1 Zn gxxxz
114 1.742434 1 Zn gxzzz 112 1.396093 1 Zn gxyyz
94 0.181186 1 Zn gxxyz 109 -0.098849 1 Zn gxxyz
103 -0.035916 1 Zn gyzzz 38 -0.032027 1 Zn dxz
Vector 177 Occ=0.000000D+00 E= 1.940387D+01
MO Center= 2.9D-02, 5.2D-02, -3.8D-10, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.992684 1 Zn gxxzz 93 3.730738 1 Zn gxxyy
110 -2.208122 1 Zn gxxzz 108 -2.064822 1 Zn gxxyy
90 -1.319934 1 Zn gxxxx 102 -0.984297 1 Zn gyyzz
105 0.758961 1 Zn gxxxx 104 -0.514991 1 Zn gzzzz
100 -0.471335 1 Zn gyyyy 117 0.462174 1 Zn gyyzz
Vector 178 Occ=0.000000D+00 E= 3.489149D+01
MO Center= 2.9D-02, 5.2D-02, 3.9D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.072594 1 Zn pz 72 -4.077262 1 Zn fxxz
77 -4.082366 1 Zn fyyz 79 -4.082362 1 Zn fzzz
62 -3.745059 1 Zn fxxz 67 -3.743101 1 Zn fyyz
69 -3.743125 1 Zn fzzz 23 2.947294 1 Zn pz
11 1.761019 1 Zn pz 17 1.751448 1 Zn pz
Vector 179 Occ=0.000000D+00 E= 3.489185D+01
MO Center= 2.9D-02, 5.2D-02, -3.9D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.074069 1 Zn py 71 -4.080100 1 Zn fxxy
76 -4.083629 1 Zn fyyy 78 -4.083665 1 Zn fyzz
61 -3.744695 1 Zn fxxy 66 -3.743273 1 Zn fyyy
68 -3.743284 1 Zn fyzz 22 2.949314 1 Zn py
10 1.761112 1 Zn py 16 1.752332 1 Zn py
Vector 180 Occ=0.000000D+00 E= 3.502017D+01
MO Center= 3.0D-02, 5.2D-02, -3.6D-11, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.236109 1 Zn px 70 -4.217553 1 Zn fxxx
73 -4.178051 1 Zn fxyy 75 -4.177349 1 Zn fxzz
60 -3.752085 1 Zn fxxx 63 -3.764923 1 Zn fxyy
65 -3.765192 1 Zn fxzz 21 3.075082 1 Zn px
15 1.841251 1 Zn px 9 1.773981 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134878D+01
MO Center= 2.9D-02, 5.2D-02, -2.1D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.362535 1 Zn dyy 47 -11.227899 1 Zn dzz
33 -8.646153 1 Zn dyy 35 8.538304 1 Zn dzz
95 -7.335667 1 Zn gxxzz 100 7.340711 1 Zn gyyyy
93 7.257140 1 Zn gxxyy 104 -7.252258 1 Zn gzzzz
110 -5.426311 1 Zn gxxzz 115 5.433333 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134878D+01
MO Center= 2.9D-02, 5.2D-02, 1.7D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591610 1 Zn dyz 34 -17.185346 1 Zn dyz
94 14.593564 1 Zn gxxyz 101 14.593713 1 Zn gyyyz
103 14.593742 1 Zn gyzzz 109 10.799330 1 Zn gxxyz
116 10.799213 1 Zn gyyyz 118 10.799190 1 Zn gyzzz
40 -9.562236 1 Zn dyz 52 0.297815 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136814D+01
MO Center= 2.9D-02, 5.2D-02, 3.7D-08, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.582392 1 Zn dxy 31 -17.238872 1 Zn dxy
91 14.593509 1 Zn gxxxy 96 14.596129 1 Zn gxyyy
98 14.596180 1 Zn gxyzz 106 10.828858 1 Zn gxxxy
111 10.825243 1 Zn gxyyy 113 10.825175 1 Zn gxyzz
37 -9.515730 1 Zn dxy 49 0.348569 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136856D+01
MO Center= 2.9D-02, 5.2D-02, -3.7D-08, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.583385 1 Zn dxz 32 -17.235271 1 Zn dxz
92 14.593691 1 Zn gxxxz 97 14.596186 1 Zn gxyyz
99 14.596237 1 Zn gxzzz 107 10.826945 1 Zn gxxxz
112 10.823536 1 Zn gxyyz 114 10.823468 1 Zn gxzzz
38 -9.519233 1 Zn dxz 50 0.344287 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140757D+01
MO Center= 2.9D-02, 5.2D-02, 1.6D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.032265 1 Zn dxx 30 -10.009333 1 Zn dxx
102 -8.464259 1 Zn gyyzz 90 8.409049 1 Zn gxxxx
47 -6.613450 1 Zn dzz 45 -6.385267 1 Zn dyy
117 -6.339964 1 Zn gyyzz 105 6.270044 1 Zn gxxxx
36 -5.442372 1 Zn dxx 35 5.135080 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674372D+01
MO Center= 2.9D-02, 5.1D-02, 8.5D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.987973 1 Zn gxxyy 110 27.989609 1 Zn gxxzz
117 27.988994 1 Zn gyyzz 30 -21.142137 1 Zn dxx
33 -21.145589 1 Zn dyy 35 -21.148344 1 Zn dzz
93 20.632147 1 Zn gxxyy 95 20.634385 1 Zn gxxzz
102 20.630505 1 Zn gyyzz 6 17.237970 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430178D+01
MO Center= 2.9D-02, 5.2D-02, 3.5D-11, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.954080 1 Zn s 30 -26.461403 1 Zn dxx
33 -26.398061 1 Zn dyy 35 -26.397764 1 Zn dzz
108 25.678854 1 Zn gxxyy 110 25.678532 1 Zn gxxzz
117 25.654650 1 Zn gyyzz 3 20.808167 1 Zn s
6 20.209337 1 Zn s 5 -15.789779 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942601D+02
MO Center= -1.4D+00, 2.2D-01, 5.5D-14, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.760476 2 S s 122 -1.568620 2 S s
120 -1.402999 2 S s 124 1.057237 2 S s
158 -0.837119 3 S s 125 0.807152 2 S s
123 0.774918 2 S s 159 0.745044 3 S s
157 0.667255 3 S s 145 -0.528498 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943308D+02
MO Center= 1.4D+00, 2.1D-01, 2.7D-14, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.760860 3 S s 159 -1.570747 3 S s
157 -1.403088 3 S s 161 1.045866 3 S s
162 1.009763 3 S s 121 0.837696 2 S s
160 0.764982 3 S s 122 -0.748079 2 S s
120 -0.667374 2 S s 125 0.597898 2 S s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.054399 0.097833 0.000000 0.003094 -0.002981 0.000000
2 S -4.269721 0.415977 0.000000 -0.008793 0.001588 -0.000000
3 S 4.215322 0.382286 0.000000 0.005699 0.001393 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 23.01 |
----------------------------------------
| WALL | 0.04 | 24.37 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -2575.57686870 -3.6D-03 0.00889 0.00625 0.14852 0.36342 68704.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.29441 0.00889
2 Stretch 1 3 2.20700 0.00578
3 Bend 2 1 3 171.88125 -0.00218
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.54D-06 2.51D-06 2.51D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5753499559 8.51D-02 1.12D-02 65276.9
2 -2575.5775899324 9.09D-03 2.46D-03 65346.8
3 -2575.5776838005 3.12D-03 1.21D-03 65458.9
4 -2575.5776932677 1.22D-03 4.50D-04 65556.8
5 -2575.5776948450 5.03D-04 1.80D-04 65641.5
6 -2575.5776951124 2.08D-04 7.61D-05 65710.2
Total DFT energy = -2575.577695112390
One electron energy = -4089.525080943834
Coulomb energy = 1374.651527429497
Exchange-Corr. energy = -122.285118650848
Nuclear repulsion energy = 261.580977052796
Numeric. integr. density = 60.999999957486
Total iterative time = 446.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475181D+02
MO Center= 3.0D-02, 1.6D-01, 9.8D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.915011D+01
MO Center= -2.2D+00, 1.6D-01, -1.4D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654166 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910141D+01
MO Center= 2.2D+00, 1.4D-01, 1.1D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654160 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246635D+01
MO Center= 3.0D-02, 1.6D-01, 9.2D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986437 1 Zn s 3 -0.045058 1 Zn s
4 0.033511 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744379D+01
MO Center= 3.0D-02, 1.6D-01, -1.1D-10, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998883 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744360D+01
MO Center= 3.0D-02, 1.6D-01, 1.1D-10, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998892 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744216D+01
MO Center= 3.0D-02, 1.6D-01, 1.9D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998860 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.230228D+00
MO Center= -2.2D+00, 1.6D-01, -8.8D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588980 2 S s 122 0.522364 2 S s
121 -0.320716 2 S s 120 -0.119653 2 S s
124 0.026787 2 S s
Vector 9 Occ=1.000000D+00 E=-8.183217D+00
MO Center= 2.2D+00, 1.4D-01, 2.3D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590238 3 S s 159 0.521335 3 S s
158 -0.320577 3 S s 157 -0.119612 3 S s
161 0.026752 3 S s
Vector 10 Occ=1.000000D+00 E=-6.199017D+00
MO Center= -2.2D+00, 1.6D-01, 7.8D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.706904 2 S py 127 0.378473 2 S py
137 0.059682 2 S py
Vector 11 Occ=1.000000D+00 E=-6.192913D+00
MO Center= -2.2D+00, 1.6D-01, -1.1D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707043 2 S pz 128 0.378572 2 S pz
138 0.059208 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.185031D+00
MO Center= -2.2D+00, 1.6D-01, 1.0D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707040 2 S px 126 0.378481 2 S px
136 0.060096 2 S px
Vector 13 Occ=1.000000D+00 E=-6.143402D+00
MO Center= 2.2D+00, 1.4D-01, -2.4D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707394 3 S pz 165 0.378389 3 S pz
175 0.058866 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.141814D+00
MO Center= 2.2D+00, 1.4D-01, 1.9D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707164 3 S px 163 0.378146 3 S px
173 0.060569 3 S px
Vector 15 Occ=1.000000D+00 E=-6.139829D+00
MO Center= 2.2D+00, 1.4D-01, 4.1D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707875 3 S py 164 0.377484 3 S py
174 0.059467 3 S py
Vector 16 Occ=1.000000D+00 E=-5.099978D+00
MO Center= 2.9D-02, 1.6D-01, 2.4D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622017 1 Zn s 4 0.315029 1 Zn s
5 -0.146053 1 Zn s 30 0.145952 1 Zn dxx
33 0.145982 1 Zn dyy 35 0.145746 1 Zn dzz
6 0.087517 1 Zn s 48 0.069383 1 Zn dxx
51 0.069084 1 Zn dyy 53 0.069087 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.491313D+00
MO Center= 3.0D-02, 1.6D-01, -1.6D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984773 1 Zn py 19 -0.026565 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.490573D+00
MO Center= 3.0D-02, 1.6D-01, 1.6D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984897 1 Zn pz 20 -0.026615 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.489140D+00
MO Center= 3.1D-02, 1.6D-01, 1.8D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985653 1 Zn px 18 -0.028086 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.722966D-01
MO Center= -2.0D+00, 1.6D-01, -9.7D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.716353 2 S s 123 -0.362102 2 S s
125 0.276557 2 S s 122 -0.220958 2 S s
30 0.132499 1 Zn dxx 121 0.102587 2 S s
154 0.064144 2 S dyy 33 -0.059387 1 Zn dyy
35 -0.059595 1 Zn dzz 139 0.055029 2 S px
Vector 21 Occ=1.000000D+00 E=-8.951981D-01
MO Center= 1.8D+00, 1.5D-01, 2.2D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.653732 3 S s 160 -0.339448 3 S s
162 0.296930 3 S s 30 0.222270 1 Zn dxx
159 -0.212833 3 S s 33 -0.107375 1 Zn dyy
35 -0.103996 1 Zn dzz 124 -0.101769 2 S s
158 0.098224 3 S s 188 0.069137 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.718109D-01
MO Center= 2.7D-02, 1.6D-01, -1.3D-08, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631121 1 Zn dxz 50 0.221854 1 Zn dxz
141 -0.041944 2 S pz 178 0.035806 3 S pz
44 0.033444 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.709132D-01
MO Center= 2.1D-02, 1.6D-01, 1.6D-08, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631274 1 Zn dxy 49 0.224512 1 Zn dxy
140 -0.046873 2 S py 43 0.033838 1 Zn dxy
177 0.026756 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689326D-01
MO Center= 3.2D-02, 1.6D-01, -3.9D-09, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.883426 1 Zn dyy 35 -0.760577 1 Zn dzz
30 -0.116933 1 Zn dxx 51 0.111077 1 Zn dyy
53 -0.091528 1 Zn dzz 161 0.028740 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688394D-01
MO Center= 3.0D-02, 1.6D-01, 2.3D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658837 1 Zn dyz 52 0.204339 1 Zn dyz
46 0.035370 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.638611D-01
MO Center= 1.4D-01, 1.6D-01, 4.6D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.871099 1 Zn dxx 35 -0.562182 1 Zn dzz
33 -0.340899 1 Zn dyy 161 -0.206193 3 S s
124 -0.119690 2 S s 48 0.102587 1 Zn dxx
160 0.100547 3 S s 53 -0.085003 1 Zn dzz
139 0.082063 2 S px 159 0.065127 3 S s
Vector 27 Occ=1.000000D+00 E=-5.848239D-01
MO Center= -1.2D+00, 1.6D-01, 1.1D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.441888 2 S px 4 -0.335469 1 Zn s
136 0.219051 2 S px 125 -0.191485 2 S s
3 -0.162759 1 Zn s 35 0.161567 1 Zn dzz
33 0.152771 1 Zn dyy 129 -0.152145 2 S px
162 -0.145455 3 S s 176 -0.140850 3 S px
Vector 28 Occ=1.000000D+00 E=-5.633223D-01
MO Center= -2.1D+00, 1.6D-01, -5.6D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.632196 2 S py 137 0.305452 2 S py
143 0.249183 2 S py 130 -0.207784 2 S py
31 0.189670 1 Zn dxy 127 -0.109170 2 S py
134 -0.076789 2 S py 152 0.055252 2 S dxy
16 0.035808 1 Zn py 55 -0.033758 1 Zn dxy
Vector 29 Occ=1.000000D+00 E=-5.487422D-01
MO Center= -2.1D+00, 1.6D-01, 7.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.622367 2 S pz 138 0.302353 2 S pz
144 0.258957 2 S pz 131 -0.205345 2 S pz
32 0.166205 1 Zn dxz 128 -0.108057 2 S pz
135 -0.079003 2 S pz 178 0.056675 3 S pz
153 0.053197 2 S dxz 181 0.041095 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.311322D-01
MO Center= 1.1D+00, 1.5D-01, -4.3D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.453290 3 S px 139 0.285954 2 S px
173 0.235419 3 S px 179 0.171473 3 S px
166 -0.161768 3 S px 4 0.150432 1 Zn s
162 0.144923 3 S s 136 0.140266 2 S px
161 0.136008 3 S s 15 -0.114807 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.883046D-01
MO Center= 2.0D+00, 1.5D-01, -1.4D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.593885 3 S pz 175 0.290877 3 S pz
181 0.285529 3 S pz 32 -0.210153 1 Zn dxz
168 -0.198313 3 S pz 165 -0.104763 3 S pz
141 -0.079958 2 S pz 172 -0.079234 3 S pz
17 0.054756 1 Zn pz 190 -0.049490 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.922301D-01
MO Center= 2.0D+00, 1.5D-01, 2.2D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.554151 3 S py 180 0.329450 3 S py
174 0.267551 3 S py 167 -0.186510 3 S py
31 -0.184119 1 Zn dxy 164 -0.098910 3 S py
16 0.086039 1 Zn py 171 -0.082811 3 S py
19 0.075562 1 Zn py 140 -0.051329 2 S py
Vector 33 Occ=0.000000D+00 E=-2.618303D-01
MO Center= -7.9D-02, 1.8D-01, 1.0D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.471387 1 Zn s 139 0.323988 2 S px
7 -0.321716 1 Zn s 176 -0.319755 3 S px
30 -0.278994 1 Zn dxx 142 0.232035 2 S px
124 0.230540 2 S s 179 -0.202641 3 S px
161 0.192197 3 S s 173 -0.156700 3 S px
Vector 34 Occ=0.000000D+00 E=-2.104114D-01
MO Center= -1.5D-02, 1.6D-01, 8.6D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.588238 1 Zn pz 17 0.391610 1 Zn pz
20 0.328851 1 Zn pz 178 -0.195828 3 S pz
141 -0.176407 2 S pz 181 -0.165369 3 S pz
153 0.162131 2 S dxz 144 -0.160812 2 S pz
190 -0.130723 3 S dxz 175 -0.092737 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.100109D-01
MO Center= 2.0D-02, 1.5D-01, -8.7D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.590303 1 Zn py 16 0.390100 1 Zn py
19 0.326677 1 Zn py 177 -0.225429 3 S py
180 -0.196974 3 S py 140 -0.175633 2 S py
152 0.170605 2 S dxy 143 -0.165639 2 S py
189 -0.113400 3 S dxy 174 -0.104979 3 S py
Vector 36 Occ=0.000000D+00 E=-1.295889D-01
MO Center= -1.4D+00, 1.7D-01, -1.4D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.448658 2 S s 7 -1.088066 1 Zn s
8 0.791811 1 Zn s 4 0.598299 1 Zn s
133 0.423200 2 S px 142 0.358982 2 S px
169 0.332856 3 S s 24 0.273473 1 Zn px
5 0.252598 1 Zn s 124 -0.216055 2 S s
Vector 37 Occ=0.000000D+00 E=-1.168278D-01
MO Center= 8.8D-01, 1.6D-01, -1.9D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.542555 1 Zn px 169 0.472848 3 S s
8 0.413927 1 Zn s 162 -0.380161 3 S s
24 0.340959 1 Zn px 7 -0.255807 1 Zn s
161 -0.227240 3 S s 4 0.223185 1 Zn s
124 0.217043 2 S s 125 0.214639 2 S s
Vector 38 Occ=0.000000D+00 E=-9.039858D-02
MO Center= -8.5D-01, 1.6D-01, 5.9D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.780304 1 Zn py 134 0.528104 2 S py
25 -0.321349 1 Zn py 16 -0.187655 1 Zn py
152 -0.166783 2 S dxy 19 -0.155231 1 Zn py
171 0.143966 3 S py 140 -0.123245 2 S py
55 0.106311 1 Zn dxy 189 0.083941 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.986885D-02
MO Center= -6.6D-01, 1.6D-01, -6.3D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.799288 1 Zn pz 135 0.490062 2 S pz
26 -0.340150 1 Zn pz 17 -0.186028 1 Zn pz
172 0.176305 3 S pz 20 -0.154067 1 Zn pz
153 -0.152298 2 S dxz 141 -0.116902 2 S pz
190 0.098682 3 S dxz 56 0.074866 1 Zn dxz
Vector 40 Occ=0.000000D+00 E=-7.259519D-02
MO Center= -1.4D+00, 1.6D-01, -1.6D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.700333 2 S px 132 1.530117 2 S s
169 -1.457837 3 S s 24 1.246261 1 Zn px
7 0.624691 1 Zn s 8 -0.532193 1 Zn s
179 0.489305 3 S px 59 -0.399874 1 Zn dzz
57 -0.343623 1 Zn dyy 170 -0.334669 3 S px
Vector 41 Occ=0.000000D+00 E=-5.942339D-02
MO Center= 2.3D-01, 1.5D-01, -4.2D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.241150 2 S pz 172 -0.984777 3 S pz
144 -0.306763 2 S pz 29 -0.290730 1 Zn pz
181 0.276272 3 S pz 56 0.200338 1 Zn dxz
141 -0.149962 2 S pz 178 0.142797 3 S pz
153 -0.095211 2 S dxz 190 -0.087109 3 S dxz
Vector 42 Occ=0.000000D+00 E=-5.860514D-02
MO Center= 2.4D-01, 1.8D-01, 1.5D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.280863 2 S py 171 -0.916081 3 S py
28 -0.399765 1 Zn py 143 -0.301672 2 S py
180 0.286731 3 S py 132 0.275446 2 S s
169 -0.258217 3 S s 24 0.227215 1 Zn px
55 0.206024 1 Zn dxy 140 -0.148776 2 S py
Vector 43 Occ=0.000000D+00 E=-5.623175D-02
MO Center= 1.6D+00, 1.1D-01, -1.4D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.207999 2 S s 169 -4.894908 3 S s
24 4.172445 1 Zn px 170 2.559460 3 S px
133 1.705776 2 S px 142 0.806533 2 S px
27 0.583513 1 Zn px 7 0.509777 1 Zn s
8 -0.439694 1 Zn s 15 0.360335 1 Zn px
Vector 44 Occ=0.000000D+00 E=-4.273533D-02
MO Center= -1.0D-01, 1.6D-01, -3.9D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.662616 1 Zn dyz 155 0.366074 2 S dyz
192 0.204212 3 S dyz 52 -0.166760 1 Zn dyz
40 -0.145883 1 Zn dyz 34 -0.115930 1 Zn dyz
149 0.088578 2 S dyz 186 0.054389 3 S dyz
116 -0.053923 1 Zn gyyyz 118 -0.053967 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-4.221144D-02
MO Center= -1.2D-01, 1.6D-01, 1.1D-07, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854353 1 Zn dyy 59 -0.798504 1 Zn dzz
132 -0.720189 2 S s 169 0.528560 3 S s
24 -0.468538 1 Zn px 133 -0.294395 2 S px
170 -0.248049 3 S px 156 -0.187625 2 S dzz
154 0.176891 2 S dyy 27 -0.103091 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.474420D-02
MO Center= -6.3D-01, 2.0D-01, -1.7D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.364617 1 Zn s 8 -3.534598 1 Zn s
169 1.883170 3 S s 54 -1.594995 1 Zn dxx
59 -1.144217 1 Zn dzz 57 -1.118918 1 Zn dyy
133 -0.998861 2 S px 132 0.906154 2 S s
142 0.732265 2 S px 179 -0.715717 3 S px
Vector 47 Occ=0.000000D+00 E=-2.105168D-02
MO Center= 6.3D-01, 1.8D-01, -1.5D-07, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.396221 3 S s 27 2.332704 1 Zn px
132 2.146382 2 S s 7 -1.315412 1 Zn s
125 -1.055947 2 S s 170 -0.751227 3 S px
8 0.682282 1 Zn s 162 0.658650 3 S s
54 0.467447 1 Zn dxx 179 0.392139 3 S px
Vector 48 Occ=0.000000D+00 E=-1.996832D-02
MO Center= 2.7D-01, 1.7D-01, 3.5D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.988622 3 S pz 29 -1.630249 1 Zn pz
135 1.528778 2 S pz 181 -0.658012 3 S pz
26 -0.514564 1 Zn pz 144 -0.291441 2 S pz
56 0.218367 1 Zn dxz 153 -0.167578 2 S dxz
178 -0.128350 3 S pz 141 -0.095593 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.885184D-02
MO Center= 4.0D-01, 1.1D-01, -3.1D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.076189 3 S py 28 -1.610341 1 Zn py
134 1.425271 2 S py 180 -0.752111 3 S py
25 -0.499999 1 Zn py 55 0.283723 1 Zn dxy
143 -0.228690 2 S py 152 -0.185884 2 S dxy
177 -0.144377 3 S py 169 -0.106260 3 S s
Vector 50 Occ=0.000000D+00 E=-1.716341D-03
MO Center= 5.2D-02, 1.9D-01, 1.7D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.262537 1 Zn dxy 143 0.837364 2 S py
180 -0.824040 3 S py 134 -0.581076 2 S py
152 -0.487715 2 S dxy 189 -0.319964 3 S dxy
169 -0.272337 3 S s 25 0.257509 1 Zn py
132 0.217000 2 S s 24 0.210016 1 Zn px
Vector 51 Occ=0.000000D+00 E=-1.357559D-03
MO Center= 3.6D-02, 1.6D-01, -1.6D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.271058 1 Zn dxz 181 -0.841101 3 S pz
144 0.835179 2 S pz 135 -0.491526 2 S pz
153 -0.465178 2 S dxz 190 -0.362689 3 S dxz
32 -0.195319 1 Zn dxz 147 -0.150878 2 S dxz
29 0.143564 1 Zn pz 26 0.136258 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.167555D-02
MO Center= -1.3D-01, 2.2D-01, 8.8D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.380164 1 Zn s 169 -10.430497 3 S s
132 -6.740228 2 S s 170 3.962885 3 S px
133 -3.743419 2 S px 8 -1.645711 1 Zn s
24 1.439043 1 Zn px 57 -0.975378 1 Zn dyy
59 -0.953347 1 Zn dzz 179 0.785507 3 S px
Vector 53 Occ=0.000000D+00 E= 3.703131D-02
MO Center= 3.8D-01, 1.6D-01, 6.1D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.519994 2 S s 24 5.054159 1 Zn px
7 -4.995417 1 Zn s 169 -3.434775 3 S s
142 1.902084 2 S px 179 1.670602 3 S px
27 1.420488 1 Zn px 170 -1.249399 3 S px
125 1.147897 2 S s 15 0.978890 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.681598D-02
MO Center= 4.9D-02, 9.4D-02, -3.9D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.686736 1 Zn py 16 -0.910915 1 Zn py
171 -0.778177 3 S py 19 -0.742642 1 Zn py
134 -0.663955 2 S py 7 -0.642873 1 Zn s
28 -0.607214 1 Zn py 132 0.322841 2 S s
13 -0.304405 1 Zn py 88 0.278292 1 Zn fyzz
Vector 55 Occ=0.000000D+00 E= 4.825601D-02
MO Center= 5.5D-02, 1.6D-01, 3.2D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.693058 1 Zn pz 17 -0.909439 1 Zn pz
172 -0.766016 3 S pz 20 -0.741192 1 Zn pz
135 -0.687195 2 S pz 29 -0.597909 1 Zn pz
14 -0.304180 1 Zn pz 89 0.278228 1 Zn fzzz
87 0.275666 1 Zn fyyz 82 0.235117 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.388335D-02
MO Center= -1.7D+00, 1.6D-01, 3.5D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.486319 1 Zn px 169 -14.906187 3 S s
132 14.102069 2 S s 133 5.535329 2 S px
170 4.400041 3 S px 7 2.797947 1 Zn s
162 -1.439188 3 S s 179 1.290191 3 S px
59 -0.986405 1 Zn dzz 57 -0.953229 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.872785D-02
MO Center= 1.8D+00, 1.4D-01, 9.9D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -7.118197 3 S s 24 6.685358 1 Zn px
132 5.460551 2 S s 170 3.935549 3 S px
7 -2.694327 1 Zn s 162 2.447708 3 S s
57 2.310474 1 Zn dyy 59 2.314449 1 Zn dzz
125 2.260051 2 S s 142 2.060216 2 S px
Vector 58 Occ=0.000000D+00 E= 1.319300D-01
MO Center= -1.7D+00, 1.6D-01, -7.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.455244 2 S dyz 58 -0.497508 1 Zn dyz
192 -0.422198 3 S dyz 149 0.334098 2 S dyz
84 -0.124445 1 Zn fxyz 186 -0.089835 3 S dyz
40 0.035945 1 Zn dyz 52 0.036116 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.324965D-01
MO Center= -1.7D+00, 1.6D-01, 7.6D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.745542 2 S dyy 156 -0.710557 2 S dzz
7 0.538680 1 Zn s 57 -0.421375 1 Zn dyy
142 -0.241683 2 S px 169 -0.239519 3 S s
162 -0.237018 3 S s 193 0.220364 3 S dzz
179 0.216038 3 S px 4 -0.198389 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.582072D-01
MO Center= -1.8D+00, 1.5D-01, -9.8D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.766730 2 S py 134 -2.460387 2 S py
140 -0.818268 2 S py 180 -0.783618 3 S py
28 0.487595 1 Zn py 152 -0.390077 2 S dxy
171 0.368003 3 S py 177 0.324891 3 S py
49 0.146549 1 Zn dxy 25 0.140465 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.612666D-01
MO Center= -1.5D+00, 1.6D-01, 9.7D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.665196 2 S pz 135 -2.299906 2 S pz
181 -1.142946 3 S pz 141 -0.797820 2 S pz
172 0.702533 3 S pz 178 0.405391 3 S pz
29 0.372864 1 Zn pz 153 -0.337211 2 S dxz
50 0.148259 1 Zn dxz 138 -0.126245 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.753695D-01
MO Center= -5.2D-01, 1.5D-01, 2.1D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.563411 1 Zn s 54 -7.918985 1 Zn dxx
57 -3.896245 1 Zn dyy 59 -3.882062 1 Zn dzz
142 3.758085 2 S px 162 3.124612 3 S s
179 -3.109468 3 S px 8 -3.037075 1 Zn s
132 2.637167 2 S s 125 2.532865 2 S s
Vector 63 Occ=0.000000D+00 E= 1.926637D-01
MO Center= 1.3D+00, 1.5D-01, -1.2D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.608056 3 S pz 172 2.429087 3 S pz
135 1.231371 2 S pz 144 -0.952101 2 S pz
29 -0.848907 1 Zn pz 178 0.737017 3 S pz
190 -0.627162 3 S dxz 153 0.595032 2 S dxz
141 0.259581 2 S pz 56 0.239049 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988916D-01
MO Center= 1.6D+00, 1.6D-01, 8.7D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.742613 3 S py 171 -2.450883 3 S py
134 -0.909881 2 S py 177 -0.797391 3 S py
28 0.779675 1 Zn py 189 0.610417 3 S dxy
152 -0.594546 2 S dxy 143 0.545771 2 S py
55 -0.384811 1 Zn dxy 25 0.174963 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.254318D-01
MO Center= 1.7D+00, 1.5D-01, 6.1D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.488829 3 S dyz 58 -0.670759 1 Zn dyz
155 0.392560 2 S dyz 186 0.329281 3 S dyz
84 0.099134 1 Zn fxyz 149 0.097787 2 S dyz
52 0.078933 1 Zn dyz 40 0.050788 1 Zn dyz
172 -0.027792 3 S pz 109 0.026604 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.293710D-01
MO Center= 1.8D+00, 1.5D-01, -2.3D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.546001 3 S s 24 -1.235778 1 Zn px
7 -0.983792 1 Zn s 132 -0.860102 2 S s
193 -0.762077 3 S dzz 191 0.719039 3 S dyy
179 -0.592293 3 S px 59 0.551789 1 Zn dzz
142 -0.364147 2 S px 27 -0.210263 1 Zn px
Vector 67 Occ=0.000000D+00 E= 2.406563D-01
MO Center= 5.3D-01, 1.8D-01, 2.8D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -14.932993 3 S s 24 14.547383 1 Zn px
132 11.668972 2 S s 179 4.323992 3 S px
142 3.398438 2 S px 162 -1.938254 3 S s
7 1.878608 1 Zn s 170 1.731658 3 S px
27 1.672629 1 Zn px 54 1.228895 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.578816D-01
MO Center= -2.6D-01, 1.6D-01, -8.3D-06, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.774277 2 S py 180 1.363584 3 S py
171 -1.268852 3 S py 134 -1.258005 2 S py
152 1.037218 2 S dxy 55 0.836116 1 Zn dxy
189 -0.661145 3 S dxy 7 0.627380 1 Zn s
177 -0.491002 3 S py 28 0.482967 1 Zn py
Vector 69 Occ=0.000000D+00 E= 2.578817D-01
MO Center= -2.0D-01, 1.6D-01, 8.2D-06, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.695066 2 S pz 181 1.429318 3 S pz
172 -1.262361 3 S pz 135 -1.242711 2 S pz
153 1.002979 2 S dxz 190 -0.744942 3 S dxz
56 0.566065 1 Zn dxz 17 -0.479701 1 Zn pz
29 0.474939 1 Zn pz 178 -0.459143 3 S pz
Vector 70 Occ=0.000000D+00 E= 2.786192D-01
MO Center= -5.0D-01, 1.6D-01, -1.1D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.173821 1 Zn s 169 -9.822713 3 S s
125 5.045051 2 S s 24 4.965906 1 Zn px
170 4.011131 3 S px 132 -3.861281 2 S s
57 -2.538243 1 Zn dyy 59 -2.535195 1 Zn dzz
124 -1.689770 2 S s 133 -1.487459 2 S px
Vector 71 Occ=0.000000D+00 E= 3.045631D-01
MO Center= 4.8D-01, 1.8D-01, -1.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.568210 1 Zn px 132 9.235633 2 S s
7 -8.542208 1 Zn s 162 -6.170101 3 S s
125 4.991397 2 S s 133 3.238528 2 S px
169 -2.451617 3 S s 161 1.958193 3 S s
188 1.593427 3 S dxx 57 1.470275 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.685580D-01
MO Center= 4.0D-01, 1.6D-01, 1.5D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.691973 1 Zn dxz 181 -1.839746 3 S pz
144 1.474145 2 S pz 50 -1.236047 1 Zn dxz
190 1.091282 3 S dxz 153 0.819472 2 S dxz
172 0.626033 3 S pz 32 0.569885 1 Zn dxz
135 -0.429938 2 S pz 38 -0.335568 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.718953D-01
MO Center= 5.9D-01, 1.4D-01, -1.4D-06, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.630629 1 Zn dxy 180 -1.853597 3 S py
143 1.396305 2 S py 49 -1.255031 1 Zn dxy
189 1.150960 3 S dxy 152 0.731884 2 S dxy
171 0.644313 3 S py 31 0.582655 1 Zn dxy
24 -0.548820 1 Zn px 169 0.444384 3 S s
Vector 74 Occ=0.000000D+00 E= 3.914100D-01
MO Center= -1.5D-01, 1.6D-01, -5.8D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.478757 1 Zn dxx 4 2.580691 1 Zn s
5 2.420537 1 Zn s 169 -2.302849 3 S s
132 -1.743410 2 S s 57 1.669357 1 Zn dyy
59 1.646934 1 Zn dzz 170 1.303872 3 S px
133 -1.248696 2 S px 7 1.056162 1 Zn s
Vector 75 Occ=0.000000D+00 E= 5.019914D-01
MO Center= 3.0D-02, 1.6D-01, -4.2D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709676 1 Zn dyz 58 -1.546411 1 Zn dyz
34 -1.363297 1 Zn dyz 40 0.659043 1 Zn dyz
109 0.275780 1 Zn gxxyz 116 0.275381 1 Zn gyyyz
118 0.275005 1 Zn gyzzz 46 -0.218608 1 Zn dyz
155 0.025747 2 S dyz 103 0.025129 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.021341D-01
MO Center= 3.1D-02, 1.6D-01, 9.3D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.369364 1 Zn dyy 53 -1.339885 1 Zn dzz
57 -0.808596 1 Zn dyy 59 0.737965 1 Zn dzz
35 0.696940 1 Zn dzz 33 -0.665979 1 Zn dyy
41 -0.338068 1 Zn dzz 39 0.320779 1 Zn dyy
162 -0.193935 3 S s 108 0.144111 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.385667D-01
MO Center= -1.0D+00, 1.7D-01, 2.2D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.250475 2 S s 162 11.085867 3 S s
54 -8.501626 1 Zn dxx 4 5.700763 1 Zn s
142 4.975712 2 S px 5 4.252594 1 Zn s
124 -2.956173 2 S s 179 -2.781333 3 S px
133 -2.095333 2 S px 161 -1.994124 3 S s
Vector 78 Occ=0.000000D+00 E= 5.608987D-01
MO Center= 1.0D+00, 1.7D-01, 3.3D-08, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.173926 3 S s 4 4.531998 1 Zn s
5 4.268297 1 Zn s 7 -3.867317 1 Zn s
179 -3.807177 3 S px 57 2.905265 1 Zn dyy
59 2.909675 1 Zn dzz 15 -2.783634 1 Zn px
24 -2.195922 1 Zn px 18 -2.148306 1 Zn px
Vector 79 Occ=0.000000D+00 E= 6.090530D-01
MO Center= 1.1D-01, 1.4D-01, -1.2D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.795803 1 Zn dxy 31 -1.292259 1 Zn dxy
55 -1.219681 1 Zn dxy 189 0.834451 3 S dxy
152 0.632025 2 S dxy 37 0.624747 1 Zn dxy
125 -0.284190 2 S s 7 -0.271416 1 Zn s
54 0.261098 1 Zn dxx 111 0.261600 1 Zn gxyyy
Vector 80 Occ=0.000000D+00 E= 6.107844D-01
MO Center= 8.7D-02, 1.6D-01, 1.2D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.807564 1 Zn dxz 32 -1.296159 1 Zn dxz
56 -1.240211 1 Zn dxz 190 0.807613 3 S dxz
153 0.640264 2 S dxz 38 0.625699 1 Zn dxz
112 0.262627 1 Zn gxyyz 114 0.262089 1 Zn gxzzz
107 0.251769 1 Zn gxxxz 172 0.238410 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.272120D-01
MO Center= 3.2D-01, 1.6D-01, 1.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.304617 1 Zn s 54 -12.384162 1 Zn dxx
162 9.968277 3 S s 5 -7.969616 1 Zn s
57 -7.431506 1 Zn dyy 59 -7.435731 1 Zn dzz
125 6.566476 2 S s 4 -6.139229 1 Zn s
179 -3.715691 3 S px 3 -3.227463 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.512241D-01
MO Center= 3.0D-02, 1.7D-01, 5.5D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.566896 1 Zn fxxy 16 1.553560 1 Zn py
25 -1.394488 1 Zn py 86 -1.387249 1 Zn fyyy
88 -1.382936 1 Zn fyzz 19 0.973357 1 Zn py
13 0.878557 1 Zn py 171 0.394434 3 S py
134 0.361809 2 S py 22 -0.353491 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.551884D-01
MO Center= 3.0D-02, 1.6D-01, -5.2D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.567534 1 Zn fxxz 17 1.552817 1 Zn pz
26 -1.391560 1 Zn pz 87 -1.388851 1 Zn fyyz
89 -1.383908 1 Zn fzzz 20 0.972295 1 Zn pz
14 0.878083 1 Zn pz 172 0.392674 3 S pz
135 0.361481 2 S pz 23 -0.353441 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.113982D-01
MO Center= 9.6D-02, 1.7D-01, 3.1D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.530978 1 Zn px 169 -7.470747 3 S s
132 5.989579 2 S s 170 2.303340 3 S px
15 -1.962484 1 Zn px 125 1.812454 2 S s
133 1.737431 2 S px 80 1.679144 1 Zn fxxx
83 1.655317 1 Zn fxyy 85 1.648832 1 Zn fxzz
Vector 85 Occ=0.000000D+00 E= 9.849173D-01
MO Center= 3.9D-02, 1.7D-01, 4.5D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.832662 1 Zn s 5 4.243142 1 Zn s
54 3.390876 1 Zn dxx 132 -3.057260 2 S s
7 2.761214 1 Zn s 162 2.522084 3 S s
48 -2.463546 1 Zn dxx 125 2.450637 2 S s
169 -1.928006 3 S s 57 1.803380 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.264195D+00
MO Center= -5.6D-01, 1.6D-01, -1.4D-08, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.884374 2 S s 162 -6.267523 3 S s
24 3.205690 1 Zn px 151 -3.130678 2 S dxx
154 -3.097009 2 S dyy 156 -3.089830 2 S dzz
191 2.235119 3 S dyy 193 2.239185 3 S dzz
188 2.176408 3 S dxx 169 -1.336789 3 S s
Vector 87 Occ=0.000000D+00 E= 1.342518D+00
MO Center= -8.3D-01, 1.5D-01, -4.9D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.409961 2 S py 143 -1.333177 2 S py
81 1.263745 1 Zn fxxy 137 -1.263203 2 S py
134 0.893606 2 S py 180 -0.707359 3 S py
177 0.588637 3 S py 174 -0.571858 3 S py
171 0.550789 3 S py 86 -0.504354 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.347086D+00
MO Center= -5.8D-01, 1.6D-01, 5.4D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.303845 1 Zn fxxz 141 1.300772 2 S pz
144 -1.246895 2 S pz 138 -1.170144 2 S pz
135 0.848871 2 S pz 181 -0.822908 3 S pz
178 0.726409 3 S pz 175 -0.689562 3 S pz
172 0.616068 3 S pz 87 -0.540524 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.376566D+00
MO Center= 3.4D-02, 1.6D-01, 9.9D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.950275 1 Zn fxyz 74 -0.273632 1 Zn fxyz
149 0.239169 2 S dyz 186 -0.235209 3 S dyz
64 0.108646 1 Zn fxyz 181 0.030912 3 S pz
178 -0.029089 3 S pz 175 0.027186 3 S pz
155 -0.025799 2 S dyz
Vector 90 Occ=0.000000D+00 E= 1.376620D+00
MO Center= 3.3D-02, 1.6D-01, -2.9D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.987320 1 Zn fxyy 85 -1.962482 1 Zn fxzz
125 0.198251 2 S s 162 0.194044 3 S s
73 -0.137114 1 Zn fxyy 75 0.136455 1 Zn fxzz
7 0.128779 1 Zn s 150 -0.128633 2 S dzz
185 -0.124622 3 S dyy 54 -0.110199 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 1.385038D+00
MO Center= 3.0D-02, 1.6D-01, -1.0D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.458312 1 Zn fyzz 86 -0.822229 1 Zn fyyy
78 -0.166134 1 Zn fyzz 19 0.074310 1 Zn py
16 -0.069116 1 Zn py 68 0.067877 1 Zn fyzz
76 0.055292 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.385039D+00
MO Center= 3.0D-02, 1.6D-01, -9.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.447937 1 Zn fyyz 89 -0.832541 1 Zn fzzz
77 -0.167380 1 Zn fyyz 20 0.077674 1 Zn pz
67 0.067604 1 Zn fyyz 17 -0.064489 1 Zn pz
79 0.054042 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.434581D+00
MO Center= 5.1D-01, 1.6D-01, -2.5D-08, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.524339 3 S s 125 11.790892 2 S s
7 6.882612 1 Zn s 54 -6.503722 1 Zn dxx
188 -4.104263 3 S dxx 191 -3.502345 3 S dyy
193 -3.509419 3 S dzz 151 -3.215102 2 S dxx
132 -3.012666 2 S s 154 -2.742293 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.443122D+00
MO Center= 2.0D-01, 1.5D-01, -1.9D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.451023 3 S pz 141 1.336822 2 S pz
175 1.304412 3 S pz 181 1.221742 3 S pz
138 -1.166352 2 S pz 144 -1.057778 2 S pz
172 -0.673066 3 S pz 135 0.554104 2 S pz
82 -0.469755 1 Zn fxxz 50 0.418515 1 Zn dxz
Vector 95 Occ=0.000000D+00 E= 1.446233D+00
MO Center= 2.7D-01, 1.6D-01, 1.6D-07, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.419111 3 S py 174 -1.295190 3 S py
140 -1.270373 2 S py 180 -1.215187 3 S py
137 1.100197 2 S py 143 0.995021 2 S py
81 0.690681 1 Zn fxxy 171 0.674508 3 S py
162 -0.658335 3 S s 125 -0.533368 2 S s
Vector 96 Occ=0.000000D+00 E= 1.551132D+00
MO Center= -3.6D-01, 1.6D-01, -6.1D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.817197 1 Zn s 5 3.636412 1 Zn s
7 -3.181499 1 Zn s 54 2.580875 1 Zn dxx
57 2.351122 1 Zn dyy 59 2.352200 1 Zn dzz
169 2.317513 3 S s 3 2.032657 1 Zn s
24 -1.923487 1 Zn px 142 -1.637029 2 S px
Vector 97 Occ=0.000000D+00 E= 1.600188D+00
MO Center= 1.9D-01, 1.6D-01, 8.0D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.838472 1 Zn s 5 10.750819 1 Zn s
7 -9.005248 1 Zn s 54 8.446904 1 Zn dxx
57 7.118723 1 Zn dyy 59 7.118157 1 Zn dzz
3 6.731539 1 Zn s 48 5.869767 1 Zn dxx
51 4.987378 1 Zn dyy 53 4.984878 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.603349D+00
MO Center= 3.8D-01, 1.6D-01, 1.8D-08, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.767607 1 Zn fxxz 178 -1.276624 3 S pz
175 1.035254 3 S pz 181 1.003273 3 S pz
141 -0.881914 2 S pz 144 0.750951 2 S pz
138 0.708732 2 S pz 172 -0.657528 3 S pz
89 -0.514973 1 Zn fzzz 87 -0.509092 1 Zn fyyz
Vector 99 Occ=0.000000D+00 E= 1.604991D+00
MO Center= 5.5D-01, 1.6D-01, -1.3D-08, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.332155 1 Zn s 81 -1.703479 1 Zn fxxy
5 1.691360 1 Zn s 7 -1.399301 1 Zn s
177 1.344474 3 S py 54 1.290708 1 Zn dxx
57 1.116689 1 Zn dyy 59 1.116189 1 Zn dzz
174 -1.103531 3 S py 180 -1.057840 3 S py
Vector 100 Occ=0.000000D+00 E= 1.830292D+00
MO Center= -1.9D+00, 1.6D-01, -4.4D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.243706 1 Zn dxx 48 1.078367 1 Zn dxx
162 -1.072433 3 S s 148 0.950906 2 S dyy
139 -0.847079 2 S px 4 0.798817 1 Zn s
150 -0.793093 2 S dzz 125 -0.773532 2 S s
176 0.742980 3 S px 154 -0.647538 2 S dyy
Vector 101 Occ=0.000000D+00 E= 1.831661D+00
MO Center= -2.2D+00, 1.6D-01, 1.3D-09, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.901987 2 S dyz 155 -1.220822 2 S dyz
84 -0.576557 1 Zn fxyz 58 0.146865 1 Zn dyz
186 -0.037057 3 S dyz
Vector 102 Occ=0.000000D+00 E= 1.839193D+00
MO Center= -6.2D-01, 1.6D-01, 4.6D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.728115 1 Zn dxx 48 2.549165 1 Zn dxx
162 -2.314855 3 S s 139 -2.005325 2 S px
176 1.773180 3 S px 4 1.695164 1 Zn s
125 -1.572539 2 S s 169 -1.470336 3 S s
3 1.254721 1 Zn s 136 1.051022 2 S px
Vector 103 Occ=0.000000D+00 E= 1.905815D+00
MO Center= 2.1D+00, 1.5D-01, 3.7D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.906533 3 S dyz 192 -1.220445 3 S dyz
84 0.552220 1 Zn fxyz 58 0.151233 1 Zn dyz
149 0.068427 2 S dyz 155 -0.052407 2 S dyz
40 0.032878 1 Zn dyz 34 -0.031814 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.907423D+00
MO Center= 2.1D+00, 1.5D-01, -5.4D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.957965 3 S dzz 185 0.946130 3 S dyy
191 -0.613081 3 S dyy 193 0.606200 3 S dzz
83 0.373131 1 Zn fxyy 169 -0.218629 3 S s
24 0.217335 1 Zn px 85 -0.178144 1 Zn fxzz
132 0.133287 2 S s 7 0.108186 1 Zn s
Vector 105 Occ=0.000000D+00 E= 1.966616D+00
MO Center= 5.0D-01, 1.6D-01, 1.4D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.994047 1 Zn px 169 -4.007872 3 S s
132 3.777067 2 S s 125 2.486409 2 S s
85 2.147855 1 Zn fxzz 176 -2.138709 3 S px
83 2.124799 1 Zn fxyy 15 -1.443406 1 Zn px
48 -1.398236 1 Zn dxx 188 1.099854 3 S dxx
Vector 106 Occ=0.000000D+00 E= 1.997545D+00
MO Center= -1.9D+00, 1.6D-01, 1.4D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.836573 2 S dxy 152 -1.565214 2 S dxy
81 0.899250 1 Zn fxxy 55 -0.467596 1 Zn dxy
86 -0.366119 1 Zn fyyy 88 -0.367072 1 Zn fyzz
49 -0.354553 1 Zn dxy 37 -0.318805 1 Zn dxy
31 0.312632 1 Zn dxy 143 -0.309233 2 S py
Vector 107 Occ=0.000000D+00 E= 2.006448D+00
MO Center= -1.9D+00, 1.6D-01, 7.4D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.824624 2 S dxz 153 -1.550947 2 S dxz
82 0.916513 1 Zn fxxz 56 -0.443150 1 Zn dxz
87 -0.373546 1 Zn fyyz 89 -0.374452 1 Zn fzzz
50 -0.327472 1 Zn dxz 144 -0.294270 2 S pz
38 -0.289697 1 Zn dxz 32 0.286251 1 Zn dxz
Vector 108 Occ=0.000000D+00 E= 2.059273D+00
MO Center= 1.8D+00, 1.5D-01, -8.1D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.839304 3 S dxz 190 -1.665331 3 S dxz
38 -1.068654 1 Zn dxz 32 0.964888 1 Zn dxz
50 -0.950688 1 Zn dxz 82 -0.612489 1 Zn fxxz
56 -0.469387 1 Zn dxz 153 -0.405289 2 S dxz
147 0.389719 2 S dxz 181 0.388143 3 S pz
Vector 109 Occ=0.000000D+00 E= 2.063821D+00
MO Center= 1.9D+00, 1.5D-01, 6.8D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.844848 3 S dxy 189 -1.668185 3 S dxy
37 -1.126515 1 Zn dxy 31 1.012188 1 Zn dxy
49 -0.976553 1 Zn dxy 81 -0.636654 1 Zn fxxy
55 -0.428248 1 Zn dxy 111 -0.396386 1 Zn gxyyy
113 -0.396612 1 Zn gxyzz 180 0.370748 3 S py
Vector 110 Occ=0.000000D+00 E= 2.085375D+00
MO Center= 3.0D-02, 1.6D-01, -1.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.677729 1 Zn dyz 34 -3.923607 1 Zn dyz
52 2.359019 1 Zn dyz 109 1.509051 1 Zn gxxyz
116 1.508133 1 Zn gyyyz 118 1.509646 1 Zn gyzzz
46 -1.369706 1 Zn dyz 58 -0.786476 1 Zn dyz
94 0.213006 1 Zn gxxyz 101 0.213370 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.085410D+00
MO Center= 3.0D-02, 1.6D-01, 3.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351722 1 Zn dyy 41 -2.325863 1 Zn dzz
33 -1.969738 1 Zn dyy 35 1.953764 1 Zn dzz
51 1.177017 1 Zn dyy 53 -1.182026 1 Zn dzz
115 0.759471 1 Zn gyyyy 108 0.753466 1 Zn gxxyy
110 -0.755535 1 Zn gxxzz 119 -0.749362 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.162443D+00
MO Center= 9.7D-02, 1.6D-01, -3.6D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.765720 1 Zn dxy 31 -4.043283 1 Zn dxy
49 2.708508 1 Zn dxy 111 1.525432 1 Zn gxyyy
113 1.527233 1 Zn gxyzz 106 1.516582 1 Zn gxxxy
43 -1.398720 1 Zn dxy 55 -1.374341 1 Zn dxy
183 0.377513 3 S dxy 180 0.326524 3 S py
Vector 113 Occ=0.000000D+00 E= 2.165327D+00
MO Center= 8.4D-02, 1.6D-01, 3.5D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.779584 1 Zn dxz 32 -4.056236 1 Zn dxz
50 2.721038 1 Zn dxz 112 1.528869 1 Zn gxyyz
114 1.530680 1 Zn gxzzz 107 1.519683 1 Zn gxxxz
44 -1.402640 1 Zn dxz 56 -1.368572 1 Zn dxz
184 0.349229 3 S dxz 181 0.321015 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.218381D+00
MO Center= -2.7D-01, 1.6D-01, -1.4D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.648550 1 Zn dxx 4 -3.731441 1 Zn s
5 -3.274066 1 Zn s 139 -2.484382 2 S px
176 2.297186 3 S px 125 -2.285380 2 S s
162 -2.122566 3 S s 36 2.111077 1 Zn dxx
35 1.834019 1 Zn dzz 33 1.810087 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.302814D+00
MO Center= 2.5D-01, 1.6D-01, -5.1D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.620082 3 S s 15 -2.347181 1 Zn px
176 -1.905445 3 S px 18 -1.802655 1 Zn px
83 1.750431 1 Zn fxyy 85 1.751746 1 Zn fxzz
125 -1.750254 2 S s 188 1.419959 3 S dxx
4 1.155228 1 Zn s 12 -1.121201 1 Zn px
Vector 116 Occ=0.000000D+00 E= 2.467086D+00
MO Center= 1.5D-01, 1.6D-01, -4.7D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.664808 3 S s 125 3.945300 2 S s
54 -3.880162 1 Zn dxx 36 2.432402 1 Zn dxx
7 -2.361080 1 Zn s 30 -2.276899 1 Zn dxx
169 2.053413 3 S s 161 -1.648971 3 S s
179 -1.446793 3 S px 4 1.375506 1 Zn s
Vector 117 Occ=0.000000D+00 E= 3.565412D+00
MO Center= -9.7D-01, 1.6D-01, -2.0D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.989955 2 S s 124 6.340020 2 S s
161 -3.828771 3 S s 162 -3.249548 3 S s
151 -3.091563 2 S dxx 154 -3.045085 2 S dyy
156 -3.043257 2 S dzz 123 -2.619487 2 S s
145 -2.358789 2 S dxx 148 -2.355973 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.689270D+00
MO Center= 8.5D-01, 1.5D-01, -1.9D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.572002 3 S s 125 7.021981 2 S s
161 6.020726 3 S s 7 5.639765 1 Zn s
54 -3.932543 1 Zn dxx 124 3.884807 2 S s
188 -3.654984 3 S dxx 191 -3.466972 3 S dyy
193 -3.468400 3 S dzz 160 -2.753294 3 S s
Vector 119 Occ=0.000000D+00 E= 3.737361D+00
MO Center= 3.1D-02, 1.7D-01, 3.6D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.464270 1 Zn fxxy 76 1.412724 1 Zn fyyy
78 1.407684 1 Zn fyzz 13 -1.217621 1 Zn py
86 -0.937343 1 Zn fyyy 88 -0.935448 1 Zn fyzz
81 -0.925193 1 Zn fxxy 16 0.544316 1 Zn py
25 -0.510796 1 Zn py 22 -0.398357 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.740353D+00
MO Center= 3.1D-02, 1.6D-01, -3.2D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464775 1 Zn fxxz 77 1.414251 1 Zn fyyz
79 1.409213 1 Zn fzzz 14 -1.216273 1 Zn pz
87 -0.939112 1 Zn fyyz 89 -0.937207 1 Zn fzzz
82 -0.926715 1 Zn fxxz 17 0.545256 1 Zn pz
26 -0.510876 1 Zn pz 23 -0.397355 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.943663D+00
MO Center= 1.3D-01, 1.6D-01, 3.7D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.360032 1 Zn px 162 -1.923532 3 S s
161 -1.796538 3 S s 132 1.745906 2 S s
169 -1.599955 3 S s 73 -1.519717 1 Zn fxyy
75 -1.511284 1 Zn fxzz 70 -1.240705 1 Zn fxxx
12 1.185280 1 Zn px 80 1.091194 1 Zn fxxx
Vector 122 Occ=0.000000D+00 E= 4.191785D+00
MO Center= 1.2D-02, 1.7D-01, -1.5D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.459601 1 Zn s 3 14.628329 1 Zn s
48 11.375298 1 Zn dxx 51 10.996859 1 Zn dyy
53 10.996525 1 Zn dzz 6 -10.597962 1 Zn s
5 9.292354 1 Zn s 7 -6.284046 1 Zn s
54 6.174641 1 Zn dxx 57 6.123448 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665743D+00
MO Center= 3.0D-02, 1.6D-01, 3.5D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.833781 1 Zn fyzz 88 -1.563066 1 Zn fyzz
76 -0.946313 1 Zn fyyy 86 0.526889 1 Zn fyyy
68 0.158682 1 Zn fyzz 66 -0.053004 1 Zn fyyy
19 -0.038944 1 Zn py 16 0.034694 1 Zn py
Vector 124 Occ=0.000000D+00 E= 4.665743D+00
MO Center= 3.0D-02, 1.6D-01, 3.6D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836999 1 Zn fyyz 87 -1.565294 1 Zn fyyz
79 -0.943096 1 Zn fzzz 89 0.524663 1 Zn fzzz
67 0.158754 1 Zn fyyz 69 -0.052933 1 Zn fzzz
20 -0.038587 1 Zn pz 17 0.034125 1 Zn pz
74 0.030344 1 Zn fxyz
Vector 125 Occ=0.000000D+00 E= 4.675464D+00
MO Center= 3.0D-02, 1.6D-01, 1.8D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635370 1 Zn fxyz 84 -2.585157 1 Zn fxyz
64 0.260007 1 Zn fxyz 192 0.087842 3 S dyz
155 -0.071273 2 S dyz 186 -0.045801 3 S dyz
149 0.039473 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675475D+00
MO Center= 3.0D-02, 1.6D-01, 4.5D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.318985 1 Zn fxyy 75 -2.316362 1 Zn fxzz
83 -1.295392 1 Zn fxyy 85 1.289777 1 Zn fxzz
63 0.129936 1 Zn fxyy 65 -0.130071 1 Zn fxzz
191 0.045289 3 S dyy 193 -0.042622 3 S dzz
154 -0.037169 2 S dyy 156 0.034105 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.792492D+00
MO Center= 3.4D-02, 1.6D-01, -1.2D-07, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.970563 1 Zn fxxy 81 -1.807988 1 Zn fxxy
78 -0.773237 1 Zn fyzz 76 -0.756993 1 Zn fyyy
88 0.565075 1 Zn fyzz 86 0.556019 1 Zn fyyy
189 -0.290121 3 S dxy 152 0.247732 2 S dxy
61 0.169669 1 Zn fxxy 177 0.149124 3 S py
Vector 128 Occ=0.000000D+00 E= 4.794228D+00
MO Center= 3.4D-02, 1.6D-01, 1.2D-07, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.970025 1 Zn fxxz 82 -1.808003 1 Zn fxxz
79 -0.765655 1 Zn fzzz 77 -0.749660 1 Zn fyyz
89 0.560951 1 Zn fzzz 87 0.552035 1 Zn fyyz
190 -0.290007 3 S dxz 153 0.248230 2 S dxz
62 0.169842 1 Zn fxxz 178 0.148887 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.094162D+00
MO Center= 3.0D-02, 1.7D-01, -3.1D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.979544 1 Zn fxyy 85 1.986019 1 Zn fxzz
75 -1.713487 1 Zn fxzz 73 -1.702906 1 Zn fxyy
70 1.474561 1 Zn fxxx 15 -1.195574 1 Zn px
24 1.190000 1 Zn px 169 -1.156586 3 S s
162 1.150242 3 S s 132 0.858635 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993373D+00
MO Center= 3.0D-02, 1.6D-01, -5.6D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.290410 1 Zn dyz 40 -3.932977 1 Zn dyz
109 -3.378991 1 Zn gxxyz 116 -3.392464 1 Zn gyyyz
118 -3.388775 1 Zn gyzzz 46 1.671911 1 Zn dyz
52 -1.348304 1 Zn dyz 58 0.400083 1 Zn dyz
94 -0.064882 1 Zn gxxyz 103 -0.062991 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993380D+00
MO Center= 3.0D-02, 1.6D-01, -1.6D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.652983 1 Zn dyy 35 -2.637385 1 Zn dzz
39 -1.980011 1 Zn dyy 41 1.952941 1 Zn dzz
115 -1.706202 1 Zn gyyyy 108 -1.693502 1 Zn gxxyy
110 1.685438 1 Zn gxxzz 119 1.684386 1 Zn gzzzz
45 0.844416 1 Zn dyy 47 -0.827481 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051522D+00
MO Center= 2.7D-02, 1.6D-01, -4.9D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.521482 1 Zn dxy 37 -4.163143 1 Zn dxy
111 -3.509850 1 Zn gxyyy 113 -3.506267 1 Zn gxyzz
106 -3.414606 1 Zn gxxxy 43 1.753533 1 Zn dxy
49 -1.623157 1 Zn dxy 55 0.666312 1 Zn dxy
180 -0.112962 3 S py 143 0.108713 2 S py
Vector 133 Occ=0.000000D+00 E= 6.053579D+00
MO Center= 2.7D-02, 1.6D-01, 4.8D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.522785 1 Zn dxz 38 -4.164603 1 Zn dxz
112 -3.511139 1 Zn gxyyz 114 -3.507566 1 Zn gxzzz
107 -3.416043 1 Zn gxxxz 44 1.753994 1 Zn dxz
50 -1.623673 1 Zn dxz 56 0.666129 1 Zn dxz
181 -0.112975 3 S pz 144 0.108665 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213123D+00
MO Center= 3.2D-02, 1.7D-01, -2.5D-10, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.593050 1 Zn dxx 36 -2.867220 1 Zn dxx
162 -2.334844 3 S s 54 2.296612 1 Zn dxx
105 -2.102672 1 Zn gxxxx 117 2.112897 1 Zn gyyzz
125 -1.834787 2 S s 35 -1.812740 1 Zn dzz
33 -1.787018 1 Zn dyy 48 -1.523396 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082873D+00
MO Center= 3.0D-02, 1.6D-01, -3.7D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.856530 1 Zn gyyzz 115 -0.883610 1 Zn gyyyy
108 0.788570 1 Zn gxxyy 102 -0.705754 1 Zn gyyzz
110 -0.650786 1 Zn gxxzz 119 -0.646452 1 Zn gzzzz
4 -0.453942 1 Zn s 48 -0.168549 1 Zn dxx
51 -0.164135 1 Zn dyy 53 -0.164763 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082898D+00
MO Center= 3.0D-02, 1.6D-01, -3.8D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.431718 1 Zn gyyyz 118 -2.952261 1 Zn gyzzz
109 -1.454969 1 Zn gxxyz 101 -0.528394 1 Zn gyyyz
103 0.453587 1 Zn gyzzz 94 0.223329 1 Zn gxxyz
112 0.057672 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084552D+00
MO Center= 3.0D-02, 1.6D-01, -6.5D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.738310 1 Zn gxyzz 111 -2.452488 1 Zn gxyyy
98 -1.035234 1 Zn gxyzz 96 0.378415 1 Zn gxyyy
106 0.219431 1 Zn gxxxy 117 -0.039806 1 Zn gyyzz
91 -0.032483 1 Zn gxxxy
Vector 138 Occ=0.000000D+00 E= 7.084558D+00
MO Center= 3.0D-02, 1.6D-01, -5.6D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.027990 1 Zn gxyyz 114 -2.167683 1 Zn gxzzz
97 -1.082022 1 Zn gxyyz 99 0.332376 1 Zn gxzzz
107 -0.186272 1 Zn gxxxz 118 0.028990 1 Zn gyzzz
92 0.027545 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085125D+00
MO Center= 3.1D-02, 1.6D-01, 1.9D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.646666 1 Zn gxxyy 110 -3.598760 1 Zn gxxzz
117 -0.978664 1 Zn gyyzz 119 0.745551 1 Zn gzzzz
93 -0.572253 1 Zn gxxyy 95 0.541495 1 Zn gxxzz
115 -0.457162 1 Zn gyyyy 102 0.140062 1 Zn gyyzz
104 -0.120370 1 Zn gzzzz 4 0.104380 1 Zn s
Vector 140 Occ=0.000000D+00 E= 7.085143D+00
MO Center= 3.1D-02, 1.6D-01, 2.1D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.243059 1 Zn gxxyz 118 -1.842785 1 Zn gyzzz
94 -1.113382 1 Zn gxxyz 116 -0.561880 1 Zn gyyyz
103 0.284363 1 Zn gyzzz 101 0.087350 1 Zn gyyyz
114 -0.035107 1 Zn gxzzz 107 0.034457 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.096240D+00
MO Center= 3.1D-02, 1.6D-01, 1.2D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.549428 1 Zn gxxxy 113 -2.955095 1 Zn gxyzz
111 -2.389838 1 Zn gxyyy 91 -0.528636 1 Zn gxxxy
98 0.469313 1 Zn gxyzz 96 0.382489 1 Zn gxyyy
31 -0.147859 1 Zn dxy 37 0.125538 1 Zn dxy
49 0.095501 1 Zn dxy 108 -0.089734 1 Zn gxxyy
Vector 142 Occ=0.000000D+00 E= 7.098333D+00
MO Center= 3.1D-02, 1.6D-01, -1.1D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.550666 1 Zn gxxxz 114 -2.653551 1 Zn gxzzz
112 -2.173987 1 Zn gxyyz 92 -0.528804 1 Zn gxxxz
99 0.422676 1 Zn gxzzz 97 0.349033 1 Zn gxyyz
32 -0.146597 1 Zn dxz 38 0.124700 1 Zn dxz
50 0.095127 1 Zn dxz 190 0.089217 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.179865D+00
MO Center= 3.0D-02, 1.6D-01, 4.4D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.850777 1 Zn gxxzz 108 2.747019 1 Zn gxxyy
105 -1.518095 1 Zn gxxxx 117 -0.997990 1 Zn gyyzz
3 0.762573 1 Zn s 4 0.677626 1 Zn s
48 -0.667967 1 Zn dxx 5 0.645744 1 Zn s
95 -0.615063 1 Zn gxxzz 93 -0.599320 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045250D+00
MO Center= 3.2D-02, 1.6D-01, 5.5D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.356389 1 Zn s 3 27.318215 1 Zn s
6 -24.361071 1 Zn s 48 20.210092 1 Zn dxx
51 19.788078 1 Zn dyy 53 19.787378 1 Zn dzz
108 -17.451277 1 Zn gxxyy 110 -17.451890 1 Zn gxxzz
117 -17.438386 1 Zn gyyzz 39 -11.912118 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200371D+01
MO Center= -1.7D+00, 1.6D-01, -1.7D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.829281 2 S s 125 3.870970 2 S s
122 -3.001733 2 S s 145 -2.298606 2 S dxx
148 -2.288372 2 S dyy 150 -2.288779 2 S dzz
161 -1.763471 3 S s 154 -1.738769 2 S dyy
156 -1.738588 2 S dzz 151 -1.712667 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.209398D+01
MO Center= 1.7D+00, 1.5D-01, 5.2D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.777563 3 S s 162 4.737984 3 S s
159 -3.000813 3 S s 125 2.404643 2 S s
182 -2.337789 3 S dxx 185 -2.331897 3 S dyy
187 -2.330323 3 S dzz 7 2.067726 1 Zn s
188 -1.893951 3 S dxx 191 -1.882616 3 S dyy
Vector 147 Occ=0.000000D+00 E= 1.542200D+01
MO Center= 3.0D-02, 1.7D-01, 9.4D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.519552 1 Zn gxxyy 115 1.510965 1 Zn gyyyy
119 -1.466013 1 Zn gzzzz 110 -1.456987 1 Zn gxxzz
39 1.352303 1 Zn dyy 41 -1.322572 1 Zn dzz
95 0.934444 1 Zn gxxzz 100 -0.924385 1 Zn gyyyy
104 0.926043 1 Zn gzzzz 93 -0.913856 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542201D+01
MO Center= 3.0D-02, 1.7D-01, 4.8D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.976608 1 Zn gxxyz 116 2.977206 1 Zn gyyyz
118 2.976885 1 Zn gyzzz 40 2.674933 1 Zn dyz
94 -1.848347 1 Zn gxxyz 101 -1.851015 1 Zn gyyyz
103 -1.849923 1 Zn gyzzz 34 -1.483039 1 Zn dyz
52 0.677232 1 Zn dyz 46 0.423807 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546385D+01
MO Center= -1.2D-01, 1.7D-01, 5.8D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.423533 1 Zn py 22 6.330015 1 Zn py
71 -5.138622 1 Zn fxxy 76 -5.135888 1 Zn fyyy
78 -5.134229 1 Zn fyzz 16 3.834322 1 Zn py
81 -3.359666 1 Zn fxxy 86 -3.362384 1 Zn fyyy
88 -3.363057 1 Zn fyzz 19 2.659518 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546475D+01
MO Center= -1.0D-01, 1.6D-01, -5.9D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.249941 1 Zn pz 23 5.329277 1 Zn pz
72 -4.323696 1 Zn fxxz 77 -4.325210 1 Zn fyyz
79 -4.323957 1 Zn fzzz 17 3.228336 1 Zn pz
82 -2.828944 1 Zn fxxz 87 -2.830499 1 Zn fyyz
89 -2.831013 1 Zn fzzz 107 2.739868 1 Zn gxxxz
Vector 151 Occ=0.000000D+00 E= 1.546768D+01
MO Center= 1.8D-01, 1.6D-01, 6.4D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.385533 1 Zn py 22 10.561351 1 Zn py
71 -8.605356 1 Zn fxxy 76 -8.560990 1 Zn fyyy
78 -8.556976 1 Zn fyzz 16 6.395034 1 Zn py
81 -5.599026 1 Zn fxxy 86 -5.610973 1 Zn fyyy
88 -5.612590 1 Zn fyzz 19 4.436069 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.546918D+01
MO Center= 1.7D-01, 1.6D-01, -7.2D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.017522 1 Zn pz 23 11.100361 1 Zn pz
72 -9.042164 1 Zn fxxz 77 -9.000620 1 Zn fyyz
79 -8.996499 1 Zn fzzz 17 6.721451 1 Zn pz
82 -5.885369 1 Zn fxxz 87 -5.896304 1 Zn fyyz
89 -5.897972 1 Zn fzzz 20 4.662578 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556936D+01
MO Center= -2.3D-02, 1.6D-01, -3.1D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.033315 1 Zn px 21 12.055491 1 Zn px
73 -9.965847 1 Zn fxyy 75 -9.937283 1 Zn fxzz
70 -9.651957 1 Zn fxxx 15 7.184638 1 Zn px
80 -6.308416 1 Zn fxxx 83 -6.204100 1 Zn fxyy
85 -6.215845 1 Zn fxzz 18 4.884290 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558396D+01
MO Center= 5.6D-02, 1.6D-01, 2.5D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.220427 1 Zn gyyzz 119 1.618596 1 Zn gzzzz
48 -1.603105 1 Zn dxx 115 1.601948 1 Zn gyyyy
6 1.520385 1 Zn s 12 1.408230 1 Zn px
36 -1.399149 1 Zn dxx 41 1.374042 1 Zn dzz
39 1.359174 1 Zn dyy 35 -1.266980 1 Zn dzz
Vector 155 Occ=0.000000D+00 E= 1.560450D+01
MO Center= 3.0D-02, 1.6D-01, -4.2D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.601776 1 Zn fyzz 78 -1.520439 1 Zn fyzz
66 -0.874882 1 Zn fyyy 88 0.599945 1 Zn fyzz
76 0.483000 1 Zn fyyy 86 -0.221137 1 Zn fyyy
71 -0.031589 1 Zn fxxy 13 0.030015 1 Zn py
Vector 156 Occ=0.000000D+00 E= 1.560450D+01
MO Center= 3.0D-02, 1.6D-01, -2.6D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.613221 1 Zn fyyz 77 -1.485172 1 Zn fyyz
69 -0.863438 1 Zn fzzz 87 0.629313 1 Zn fyyz
79 0.518267 1 Zn fzzz 89 -0.191769 1 Zn fzzz
72 0.031095 1 Zn fxxz 14 -0.029093 1 Zn pz
64 0.028282 1 Zn fxyz 17 -0.026913 1 Zn pz
Vector 157 Occ=0.000000D+00 E= 1.561094D+01
MO Center= 3.1D-02, 1.6D-01, -3.4D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258530 1 Zn fxyz 74 -2.459559 1 Zn fxyz
84 1.015655 1 Zn fxyz 192 -0.027998 3 S dyz
Vector 158 Occ=0.000000D+00 E= 1.561095D+01
MO Center= 3.0D-02, 1.6D-01, -3.6D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.132540 1 Zn fxyy 65 -2.125606 1 Zn fxzz
75 1.345625 1 Zn fxzz 73 -1.113716 1 Zn fxyy
83 0.581112 1 Zn fxyy 85 -0.434455 1 Zn fxzz
12 -0.164613 1 Zn px 21 -0.141249 1 Zn px
70 0.113676 1 Zn fxxx 15 -0.084549 1 Zn px
Vector 159 Occ=0.000000D+00 E= 1.564519D+01
MO Center= 5.7D-02, 1.6D-01, -3.0D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.716370 1 Zn gxxyy 110 7.727902 1 Zn gxxzz
117 7.278750 1 Zn gyyzz 6 7.124861 1 Zn s
4 -4.775416 1 Zn s 30 -4.106509 1 Zn dxx
105 4.087253 1 Zn gxxxx 33 -3.794897 1 Zn dyy
35 -3.801097 1 Zn dzz 51 -3.704322 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566974D+01
MO Center= 2.8D-02, 1.7D-01, 2.8D-07, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.705573 1 Zn fxxy 71 -1.375014 1 Zn fxxy
81 0.858594 1 Zn fxxy 68 -0.680102 1 Zn fyzz
66 -0.656228 1 Zn fyyy 78 0.639556 1 Zn fyzz
76 0.625772 1 Zn fyyy 13 -0.313301 1 Zn py
22 -0.288827 1 Zn py 16 -0.142475 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.566979D+01
MO Center= 2.8D-02, 1.6D-01, -2.8D-07, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.706288 1 Zn fxxz 72 -1.377560 1 Zn fxxz
82 0.857511 1 Zn fxxz 69 -0.668407 1 Zn fzzz
67 -0.644628 1 Zn fyyz 79 0.630941 1 Zn fzzz
77 0.617214 1 Zn fyyz 14 -0.310638 1 Zn pz
23 -0.286435 1 Zn pz 17 -0.141196 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.584061D+01
MO Center= 3.1D-02, 1.6D-01, 4.7D-11, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.071606 1 Zn px 70 -2.739236 1 Zn fxxx
21 2.401986 1 Zn px 83 -2.081300 1 Zn fxyy
85 -2.082254 1 Zn fxzz 15 1.931055 1 Zn px
63 -1.723952 1 Zn fxyy 65 -1.727305 1 Zn fxzz
18 1.324272 1 Zn px 80 -1.002131 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.700594D+01
MO Center= -2.1D+00, 1.6D-01, -1.2D-09, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.359588 2 S py 127 -1.195744 2 S py
137 -0.940856 2 S py 140 0.586456 2 S py
143 -0.412271 2 S py 134 0.252230 2 S py
167 -0.218466 3 S py 164 0.193139 3 S py
174 0.146737 3 S py 71 0.110197 1 Zn fxxy
Vector 164 Occ=0.000000D+00 E= 1.701208D+01
MO Center= -2.0D+00, 1.6D-01, 1.4D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.350580 2 S pz 128 -1.187734 2 S pz
138 -0.934623 2 S pz 141 0.582130 2 S pz
144 -0.408235 2 S pz 168 -0.268850 3 S pz
135 0.248611 2 S pz 165 0.237343 3 S pz
175 0.181671 3 S pz 178 -0.104713 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.707037D+01
MO Center= 2.0D+00, 1.5D-01, -1.3D-10, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.351371 3 S pz 165 -1.187798 3 S pz
175 -0.938986 3 S pz 178 0.591369 3 S pz
181 -0.421589 3 S pz 131 0.270446 2 S pz
172 0.270630 3 S pz 128 -0.236828 2 S pz
138 -0.191956 2 S pz 72 0.162010 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707710D+01
MO Center= 2.1D+00, 1.5D-01, 1.4D-11, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.360013 3 S py 164 -1.195928 3 S py
174 -0.945257 3 S py 177 0.594710 3 S py
180 -0.423142 3 S py 171 0.270411 3 S py
130 0.220126 2 S py 127 -0.192598 2 S py
71 0.157461 1 Zn fxxy 137 -0.157095 2 S py
Vector 167 Occ=0.000000D+00 E= 1.724802D+01
MO Center= -7.7D-01, 1.6D-01, -1.4D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.151157 2 S px 169 -1.059594 3 S s
24 1.050079 1 Zn px 126 0.995258 2 S px
136 0.890151 2 S px 12 -0.864668 1 Zn px
132 0.814429 2 S s 166 -0.799492 3 S px
139 -0.746315 2 S px 163 0.693373 3 S px
Vector 168 Occ=0.000000D+00 E= 1.744744D+01
MO Center= 7.4D-01, 1.5D-01, -1.5D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.619861 3 S s 125 1.404143 2 S s
166 -1.165395 3 S px 176 -1.019676 3 S px
54 -1.010210 1 Zn dxx 163 0.996616 3 S px
173 0.964804 3 S px 129 0.813396 2 S px
48 -0.739535 1 Zn dxx 139 0.740317 2 S px
Vector 169 Occ=0.000000D+00 E= 1.934764D+01
MO Center= 3.0D-02, 1.6D-01, -7.5D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.692574 1 Zn gyyzz 117 -3.083313 1 Zn gyyzz
100 -1.052599 1 Zn gyyyy 104 -0.843079 1 Zn gzzzz
93 0.635545 1 Zn gxxyy 95 -0.623528 1 Zn gxxzz
115 0.580131 1 Zn gyyyy 119 0.466504 1 Zn gzzzz
110 0.354533 1 Zn gxxzz 108 -0.331136 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934764D+01
MO Center= 3.0D-02, 1.6D-01, -7.5D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.003519 1 Zn gyyyz 103 -3.584900 1 Zn gyzzz
116 -2.178532 1 Zn gyyyz 118 1.951507 1 Zn gyzzz
94 -1.257807 1 Zn gxxyz 109 0.684980 1 Zn gxxyz
97 0.074351 1 Zn gxyyz 112 -0.040464 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.934909D+01
MO Center= 3.0D-02, 1.6D-01, -9.9D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.990822 1 Zn gxyzz 113 -4.349937 1 Zn gxyzz
96 -2.844143 1 Zn gxyyy 111 1.547118 1 Zn gxyyy
91 0.181390 1 Zn gxxxy 106 -0.099810 1 Zn gxxxy
102 -0.044288 1 Zn gyyzz 93 -0.028495 1 Zn gxxyy
Vector 172 Occ=0.000000D+00 E= 1.934910D+01
MO Center= 3.0D-02, 1.6D-01, -9.6D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.253392 1 Zn gxyyz 112 -4.491216 1 Zn gxyyz
99 -2.582977 1 Zn gxzzz 114 1.406603 1 Zn gxzzz
92 -0.168946 1 Zn gxxxz 107 0.092975 1 Zn gxxxz
94 0.051751 1 Zn gxxyz 101 -0.038587 1 Zn gyyyz
109 -0.028172 1 Zn gxxyz
Vector 173 Occ=0.000000D+00 E= 1.935033D+01
MO Center= 3.0D-02, 1.6D-01, 2.5D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.333303 1 Zn gxxyy 95 -4.270994 1 Zn gxxzz
108 -2.361583 1 Zn gxxyy 110 2.322001 1 Zn gxxzz
104 0.851304 1 Zn gzzzz 102 -0.841395 1 Zn gyyzz
100 -0.582155 1 Zn gyyyy 119 -0.464804 1 Zn gzzzz
117 0.454503 1 Zn gyyzz 115 0.314874 1 Zn gyyyy
Vector 174 Occ=0.000000D+00 E= 1.935033D+01
MO Center= 3.0D-02, 1.6D-01, 2.5D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.604800 1 Zn gxxyz 109 -4.683859 1 Zn gxxyz
103 -1.988247 1 Zn gyzzz 118 1.081631 1 Zn gyzzz
101 -0.878842 1 Zn gyyyz 116 0.477818 1 Zn gyyyz
97 -0.066769 1 Zn gxyyz 92 0.041945 1 Zn gxxxz
112 0.036346 1 Zn gxyyz
Vector 175 Occ=0.000000D+00 E= 1.935812D+01
MO Center= 3.0D-02, 1.6D-01, -8.7D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.102570 1 Zn gxxxy 98 -3.424803 1 Zn gxyzz
96 -2.945260 1 Zn gxyyy 106 -2.252993 1 Zn gxxxy
113 1.850970 1 Zn gxyzz 111 1.589874 1 Zn gxyyy
93 -0.102904 1 Zn gxxyy 108 0.055638 1 Zn gxxyy
37 -0.038150 1 Zn dxy 189 -0.037294 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.935881D+01
MO Center= 3.0D-02, 1.6D-01, 1.0D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.103440 1 Zn gxxxz 99 -3.177734 1 Zn gxzzz
97 -2.731097 1 Zn gxyyz 107 -2.253455 1 Zn gxxxz
114 1.716744 1 Zn gxzzz 112 1.473558 1 Zn gxyyz
94 -0.088068 1 Zn gxxyz 109 0.048113 1 Zn gxxyz
38 -0.037983 1 Zn dxz 190 -0.037314 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941188D+01
MO Center= 3.0D-02, 1.6D-01, -3.9D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.894694 1 Zn gxxzz 93 3.821680 1 Zn gxxyy
110 -2.186273 1 Zn gxxzz 108 -2.146362 1 Zn gxxyy
90 -1.324411 1 Zn gxxxx 102 -0.990874 1 Zn gyyzz
105 0.753706 1 Zn gxxxx 48 0.510047 1 Zn dxx
104 -0.502496 1 Zn gzzzz 100 -0.490207 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488815D+01
MO Center= 3.0D-02, 1.6D-01, -5.3D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073389 1 Zn py 71 -4.078663 1 Zn fxxy
76 -4.083012 1 Zn fyyy 78 -4.083040 1 Zn fyzz
61 -3.744870 1 Zn fxxy 66 -3.743210 1 Zn fyyy
68 -3.743213 1 Zn fyzz 22 2.948341 1 Zn py
10 1.761062 1 Zn py 16 1.751491 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.488927D+01
MO Center= 3.0D-02, 1.6D-01, 5.4D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.074026 1 Zn pz 72 -4.079071 1 Zn fxxz
77 -4.083430 1 Zn fyyz 79 -4.083413 1 Zn fzzz
62 -3.744919 1 Zn fxxz 67 -3.743275 1 Zn fyyz
69 -3.743293 1 Zn fzzz 23 2.948792 1 Zn pz
11 1.761117 1 Zn pz 17 1.751766 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.503142D+01
MO Center= 3.1D-02, 1.6D-01, 5.7D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.265340 1 Zn px 70 -4.236273 1 Zn fxxx
73 -4.187464 1 Zn fxyy 75 -4.187484 1 Zn fxzz
60 -3.752755 1 Zn fxxx 63 -3.768609 1 Zn fxyy
65 -3.768596 1 Zn fxzz 21 3.087408 1 Zn px
15 1.870229 1 Zn px 9 1.776076 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134599D+01
MO Center= 3.0D-02, 1.6D-01, 3.0D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.360284 1 Zn dyy 47 -11.230020 1 Zn dzz
33 -8.644057 1 Zn dyy 35 8.539877 1 Zn dzz
95 -7.335386 1 Zn gxxzz 100 7.339290 1 Zn gyyyy
93 7.257355 1 Zn gxxyy 104 -7.253577 1 Zn gzzzz
110 -5.426364 1 Zn gxxzz 115 5.432076 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134600D+01
MO Center= 3.0D-02, 1.6D-01, -3.8D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591424 1 Zn dyz 34 -17.184787 1 Zn dyz
94 14.593465 1 Zn gxxyz 101 14.593569 1 Zn gyyyz
103 14.593613 1 Zn gyzzz 109 10.798956 1 Zn gxxyz
116 10.798870 1 Zn gyyyz 118 10.798836 1 Zn gyzzz
40 -9.562474 1 Zn dyz 52 0.297480 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136475D+01
MO Center= 3.0D-02, 1.6D-01, -6.4D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581799 1 Zn dxy 31 -17.238198 1 Zn dxy
91 14.592974 1 Zn gxxxy 96 14.595914 1 Zn gxyyy
98 14.595990 1 Zn gxyzz 106 10.828604 1 Zn gxxxy
111 10.824546 1 Zn gxyyy 113 10.824490 1 Zn gxyzz
37 -9.515666 1 Zn dxy 49 0.348594 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136502D+01
MO Center= 3.0D-02, 1.6D-01, 6.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582478 1 Zn dxz 32 -17.238616 1 Zn dxz
92 14.593429 1 Zn gxxxz 97 14.596338 1 Zn gxyyz
99 14.596414 1 Zn gxzzz 107 10.828845 1 Zn gxxxz
112 10.824809 1 Zn gxyyz 114 10.824752 1 Zn gxzzz
38 -9.516040 1 Zn dxz 50 0.348553 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140501D+01
MO Center= 3.0D-02, 1.6D-01, -1.5D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027693 1 Zn dxx 30 -10.010808 1 Zn dxx
102 -8.468023 1 Zn gyyzz 90 8.407041 1 Zn gxxxx
47 -6.614661 1 Zn dzz 45 -6.391086 1 Zn dyy
117 -6.345002 1 Zn gyyzz 105 6.269236 1 Zn gxxxx
36 -5.434434 1 Zn dxx 35 5.135277 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674223D+01
MO Center= 3.0D-02, 1.6D-01, -9.2D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978917 1 Zn gxxyy 110 27.980038 1 Zn gxxzz
117 27.973134 1 Zn gyyzz 30 -21.148101 1 Zn dxx
33 -21.147552 1 Zn dyy 35 -21.149325 1 Zn dzz
93 20.627588 1 Zn gxxyy 95 20.629081 1 Zn gxxzz
102 20.625114 1 Zn gyyzz 6 17.224570 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430785D+01
MO Center= 3.0D-02, 1.6D-01, -4.0D-12, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955820 1 Zn s 30 -26.475627 1 Zn dxx
33 -26.406121 1 Zn dyy 35 -26.406141 1 Zn dzz
108 25.683872 1 Zn gxxyy 110 25.683907 1 Zn gxxzz
117 25.656184 1 Zn gyyzz 3 20.808527 1 Zn s
6 20.211779 1 Zn s 5 -15.780380 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942614D+02
MO Center= -1.6D+00, 1.6D-01, 1.7D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.812221 2 S s 122 -1.615368 2 S s
120 -1.444176 2 S s 124 1.086064 2 S s
125 0.881603 2 S s 123 0.795185 2 S s
158 -0.718634 3 S s 159 0.639621 3 S s
157 0.572810 3 S s 145 -0.547085 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943457D+02
MO Center= 1.6D+00, 1.5D-01, 1.3D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.812652 3 S s 159 -1.617687 3 S s
157 -1.444259 3 S s 162 1.098932 3 S s
161 1.072892 3 S s 160 0.785027 3 S s
121 0.719238 2 S s 122 -0.642805 2 S s
125 0.593676 2 S s 120 -0.572941 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475182D+02
MO Center= 3.0D-02, 1.6D-01, 5.2D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913969D+01
MO Center= -2.2D+00, 1.6D-01, -1.2D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654159 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910497D+01
MO Center= 2.2D+00, 1.4D-01, 1.2D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654163 3 S s 157 0.410919 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246562D+01
MO Center= 3.0D-02, 1.6D-01, 8.7D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986472 1 Zn s 3 -0.045040 1 Zn s
4 0.033541 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744366D+01
MO Center= 3.0D-02, 1.6D-01, -1.2D-10, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998883 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744284D+01
MO Center= 3.0D-02, 1.6D-01, 1.1D-10, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998887 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744138D+01
MO Center= 3.0D-02, 1.6D-01, -2.2D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998857 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.220820D+00
MO Center= -2.2D+00, 1.6D-01, -6.9D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590863 2 S s 122 0.520975 2 S s
121 -0.320537 2 S s 120 -0.119601 2 S s
124 0.026671 2 S s
Vector 9 Occ=1.000000D+00 E=-8.186506D+00
MO Center= 2.2D+00, 1.4D-01, 4.2D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589579 3 S s 159 0.521803 3 S s
158 -0.320634 3 S s 157 -0.119628 3 S s
161 0.026815 3 S s
Vector 10 Occ=1.000000D+00 E=-6.178880D+00
MO Center= -2.2D+00, 1.6D-01, -1.6D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707366 2 S px 126 0.378197 2 S px
136 0.060098 2 S px
Vector 11 Occ=1.000000D+00 E=-6.177629D+00
MO Center= -2.2D+00, 1.6D-01, 3.1D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.708033 2 S py 127 0.377481 2 S py
137 0.059273 2 S py
Vector 12 Occ=1.000000D+00 E=-6.176244D+00
MO Center= -2.2D+00, 1.6D-01, -8.4D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707923 2 S pz 128 0.377793 2 S pz
138 0.058917 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.157043D+00
MO Center= 2.2D+00, 1.4D-01, 3.2D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.706968 3 S py 164 0.378274 3 S py
174 0.059827 3 S py
Vector 14 Occ=1.000000D+00 E=-6.144045D+00
MO Center= 2.2D+00, 1.4D-01, 3.5D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707046 3 S px 163 0.378245 3 S px
173 0.060564 3 S px
Vector 15 Occ=1.000000D+00 E=-6.139291D+00
MO Center= 2.2D+00, 1.4D-01, -6.5D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707579 3 S pz 165 0.378187 3 S pz
175 0.058840 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.098814D+00
MO Center= 2.9D-02, 1.6D-01, 2.2D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621950 1 Zn s 4 0.314929 1 Zn s
5 -0.146032 1 Zn s 30 0.145889 1 Zn dxx
33 0.146252 1 Zn dyy 35 0.145689 1 Zn dzz
6 0.087509 1 Zn s 48 0.069377 1 Zn dxx
51 0.069053 1 Zn dyy 53 0.069067 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.491049D+00
MO Center= 3.0D-02, 1.6D-01, -1.5D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984682 1 Zn py 19 -0.026574 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.488893D+00
MO Center= 3.0D-02, 1.6D-01, 1.6D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984795 1 Zn pz 20 -0.026590 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.487438D+00
MO Center= 3.1D-02, 1.6D-01, 7.2D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985584 1 Zn px 18 -0.028042 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.261214D-01
MO Center= 1.5D+00, 1.5D-01, -2.7D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.636110 3 S s 160 -0.327955 3 S s
162 0.276711 3 S s 30 0.232235 1 Zn dxx
159 -0.202249 3 S s 124 0.190633 2 S s
35 -0.108401 1 Zn dzz 33 -0.107186 1 Zn dyy
123 -0.100179 2 S s 125 0.097601 2 S s
Vector 21 Occ=1.000000D+00 E=-8.954054D-01
MO Center= -1.5D+00, 1.6D-01, -6.4D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.634971 2 S s 123 -0.328139 2 S s
125 0.282401 2 S s 161 -0.249717 3 S s
122 -0.209528 2 S s 160 0.126107 3 S s
30 0.115536 1 Zn dxx 121 0.096327 2 S s
162 -0.088262 3 S s 159 0.078392 3 S s
Vector 22 Occ=1.000000D+00 E=-7.707858D-01
MO Center= 3.9D-02, 1.6D-01, 2.3D-08, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.630885 1 Zn dxy 49 0.226285 1 Zn dxy
177 0.045259 3 S py 43 0.033904 1 Zn dxy
140 -0.025031 2 S py
Vector 23 Occ=1.000000D+00 E=-7.685172D-01
MO Center= 2.9D-02, 1.6D-01, -2.8D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.871666 1 Zn dyy 35 -0.778414 1 Zn dzz
51 0.109916 1 Zn dyy 53 -0.094694 1 Zn dzz
30 -0.088439 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684544D-01
MO Center= 3.0D-02, 1.6D-01, 4.3D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658581 1 Zn dyz 52 0.205674 1 Zn dyz
46 0.035526 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.667844D-01
MO Center= 3.2D-02, 1.6D-01, -2.1D-08, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632566 1 Zn dxz 50 0.227063 1 Zn dxz
178 0.034902 3 S pz 44 0.034033 1 Zn dxz
141 -0.029576 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.622874D-01
MO Center= 2.3D-02, 1.6D-01, 2.4D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.874745 1 Zn dxx 35 -0.538814 1 Zn dzz
33 -0.372473 1 Zn dyy 124 -0.171170 2 S s
161 -0.170251 3 S s 48 0.104818 1 Zn dxx
53 -0.083690 1 Zn dzz 123 0.083750 2 S s
160 0.081107 3 S s 176 -0.066784 3 S px
Vector 27 Occ=1.000000D+00 E=-5.742398D-01
MO Center= -3.2D-01, 1.6D-01, -3.7D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.355384 1 Zn s 139 -0.325161 2 S px
176 0.258775 3 S px 3 0.176069 1 Zn s
136 -0.171226 2 S px 125 0.168509 2 S s
35 -0.159592 1 Zn dzz 162 0.159509 3 S s
33 -0.152116 1 Zn dyy 30 0.135533 1 Zn dxx
Vector 28 Occ=1.000000D+00 E=-5.298439D-01
MO Center= 2.7D-01, 1.5D-01, -5.6D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418941 3 S px 139 0.365910 2 S px
173 0.209588 3 S px 136 0.190096 2 S px
142 0.152730 2 S px 179 0.148534 3 S px
166 -0.144932 3 S px 162 0.132135 3 S s
15 -0.128951 1 Zn px 129 -0.128960 2 S px
Vector 29 Occ=1.000000D+00 E=-5.263202D-01
MO Center= 2.0D+00, 1.5D-01, 8.0D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.614709 3 S py 174 0.295463 3 S py
180 0.261323 3 S py 167 -0.202523 3 S py
31 -0.194791 1 Zn dxy 164 -0.106560 3 S py
171 -0.079568 3 S py 189 -0.060179 3 S dxy
16 0.053425 1 Zn py 19 0.048105 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.675486D-01
MO Center= 5.8D-01, 1.5D-01, -3.2D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.459489 3 S pz 141 0.327685 2 S pz
181 0.244628 3 S pz 175 0.221713 3 S pz
144 0.192783 2 S pz 138 0.159421 2 S pz
168 -0.153292 3 S pz 131 -0.110221 2 S pz
17 0.096143 1 Zn pz 20 0.085243 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.249188D-01
MO Center= -6.3D-01, 1.6D-01, -4.1D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.474514 2 S pz 178 -0.358783 3 S pz
144 0.261276 2 S pz 32 0.257447 1 Zn dxz
138 0.231743 2 S pz 181 -0.177127 3 S pz
175 -0.174012 3 S pz 131 -0.158973 2 S pz
168 0.119388 3 S pz 128 -0.084334 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.110261D-01
MO Center= -2.0D+00, 1.6D-01, 1.5D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.565028 2 S py 143 0.335137 2 S py
137 0.274663 2 S py 130 -0.190026 2 S py
31 0.183515 1 Zn dxy 127 -0.100891 2 S py
134 -0.085350 2 S py 177 -0.068957 3 S py
16 0.066777 1 Zn py 19 0.058601 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.584066D-01
MO Center= -6.9D-02, 1.8D-01, 1.3D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.483480 1 Zn s 7 -0.364856 1 Zn s
139 0.327664 2 S px 176 -0.317358 3 S px
30 -0.291095 1 Zn dxx 142 0.245538 2 S px
124 0.216492 2 S s 161 0.203509 3 S s
179 -0.202283 3 S px 132 0.164702 2 S s
Vector 34 Occ=0.000000D+00 E=-2.114459D-01
MO Center= -3.2D-02, 1.5D-01, -1.0D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.588663 1 Zn py 16 0.397760 1 Zn py
19 0.333168 1 Zn py 140 -0.210344 2 S py
143 -0.205134 2 S py 177 -0.190658 3 S py
180 -0.167581 3 S py 189 -0.146233 3 S dxy
152 0.127482 2 S dxy 137 -0.098947 2 S py
Vector 35 Occ=0.000000D+00 E=-2.051773D-01
MO Center= -2.3D-02, 1.6D-01, 8.9D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.603544 1 Zn pz 17 0.392175 1 Zn pz
20 0.328825 1 Zn pz 144 -0.211711 2 S pz
178 -0.211040 3 S pz 141 -0.207174 2 S pz
181 -0.191609 3 S pz 153 0.134523 2 S dxz
190 -0.123372 3 S dxz 175 -0.098946 3 S pz
Vector 36 Occ=0.000000D+00 E=-1.265234D-01
MO Center= -9.4D-01, 1.7D-01, 1.8D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.151076 2 S s 7 -0.984773 1 Zn s
8 0.884625 1 Zn s 4 0.605543 1 Zn s
169 0.514268 3 S s 133 0.361628 2 S px
142 0.302343 2 S px 5 0.236412 1 Zn s
179 -0.229843 3 S px 170 -0.215294 3 S px
Vector 37 Occ=0.000000D+00 E=-1.163216D-01
MO Center= 5.0D-01, 1.6D-01, 2.2D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.568806 1 Zn px 169 0.551986 3 S s
162 -0.356891 3 S s 8 0.261717 1 Zn s
125 0.260619 2 S s 24 0.247748 1 Zn px
132 -0.248157 2 S s 161 -0.242347 3 S s
124 0.216032 2 S s 7 -0.201823 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.931245D-02
MO Center= -1.8D-01, 1.6D-01, 5.6D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.825983 1 Zn py 134 0.382435 2 S py
25 -0.302262 1 Zn py 171 0.244173 3 S py
16 -0.194461 1 Zn py 19 -0.160993 1 Zn py
189 0.122664 3 S dxy 152 -0.109280 2 S dxy
140 -0.104435 2 S py 177 -0.082092 3 S py
Vector 39 Occ=0.000000D+00 E=-8.862502D-02
MO Center= -4.6D-01, 1.6D-01, -5.9D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.838263 1 Zn pz 135 0.434196 2 S pz
26 -0.309413 1 Zn pz 17 -0.191210 1 Zn pz
172 0.178945 3 S pz 20 -0.158507 1 Zn pz
153 -0.118514 2 S dxz 141 -0.108048 2 S pz
190 0.096712 3 S dxz 178 -0.070655 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.160665D-02
MO Center= -1.0D+00, 1.6D-01, 2.6D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.628109 2 S px 132 1.043881 2 S s
169 -1.025290 3 S s 24 0.843060 1 Zn px
170 -0.552422 3 S px 179 0.447869 3 S px
7 0.435121 1 Zn s 8 -0.391192 1 Zn s
59 -0.370269 1 Zn dzz 57 -0.347088 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.817905D-02
MO Center= 3.8D-02, 1.6D-01, 6.6D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.231628 2 S py 171 -1.077777 3 S py
143 -0.377633 2 S py 180 0.274719 3 S py
55 0.203427 1 Zn dxy 169 -0.190691 3 S s
132 0.185123 2 S s 24 0.163832 1 Zn px
140 -0.157094 2 S py 177 0.143213 3 S py
Vector 42 Occ=0.000000D+00 E=-5.613828D-02
MO Center= 8.1D-02, 1.5D-01, -2.7D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.314345 2 S pz 172 -1.019133 3 S pz
144 -0.400731 2 S pz 181 0.311887 3 S pz
29 -0.239123 1 Zn pz 56 0.190017 1 Zn dxz
141 -0.153516 2 S pz 178 0.139452 3 S pz
138 -0.088926 2 S pz 190 -0.083411 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.491945D-02
MO Center= 1.2D+00, 1.2D-01, 1.9D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -5.286194 3 S s 132 5.249494 2 S s
24 4.390968 1 Zn px 170 2.530224 3 S px
133 2.047258 2 S px 142 0.651687 2 S px
27 0.516577 1 Zn px 179 0.412290 3 S px
15 0.358888 1 Zn px 59 0.223602 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-4.009935D-02
MO Center= 6.8D-02, 1.6D-01, -7.7D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.695618 1 Zn dyz 192 0.263399 3 S dyz
155 0.215254 2 S dyz 52 -0.163801 1 Zn dyz
40 -0.146105 1 Zn dyz 34 -0.122030 1 Zn dyz
186 0.067224 3 S dyz 116 -0.053899 1 Zn gyyyz
118 -0.053933 1 Zn gyzzz 149 0.053917 2 S dyz
Vector 45 Occ=0.000000D+00 E=-3.972480D-02
MO Center= 6.8D-02, 1.5D-01, -8.0D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.196590 2 S s 59 -0.980780 1 Zn dzz
7 0.938743 1 Zn s 24 0.726890 1 Zn px
8 -0.683205 1 Zn s 57 0.661455 1 Zn dyy
169 -0.654582 3 S s 170 0.534923 3 S px
54 -0.293557 1 Zn dxx 133 0.238020 2 S px
Vector 46 Occ=0.000000D+00 E=-3.315993D-02
MO Center= -3.9D-01, 2.2D-01, 1.6D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.130976 1 Zn s 8 -3.528861 1 Zn s
54 -1.608929 1 Zn dxx 132 1.587104 2 S s
169 1.419619 3 S s 57 -1.247660 1 Zn dyy
59 -0.916223 1 Zn dzz 142 0.795999 2 S px
179 -0.723220 3 S px 133 -0.586946 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944974D-02
MO Center= 1.1D-01, 1.2D-01, -2.7D-06, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.853418 3 S py 134 1.758322 2 S py
28 -1.643975 1 Zn py 25 -0.557494 1 Zn py
180 -0.507050 3 S py 143 -0.482200 2 S py
189 0.127432 3 S dxy 177 -0.118324 3 S py
152 -0.115690 2 S dxy 140 -0.112018 2 S py
Vector 48 Occ=0.000000D+00 E=-1.872449D-02
MO Center= 4.0D-01, 1.5D-01, -1.0D-06, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.373331 1 Zn px 169 -2.362842 3 S s
132 2.084964 2 S s 125 -1.004906 2 S s
162 0.735223 3 S s 170 -0.669060 3 S px
7 -0.575235 1 Zn s 8 0.375891 1 Zn s
133 -0.366902 2 S px 179 0.299717 3 S px
Vector 49 Occ=0.000000D+00 E=-1.787988D-02
MO Center= 3.0D-01, 1.7D-01, 3.0D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 2.001628 3 S pz 135 1.669520 2 S pz
29 -1.635830 1 Zn pz 181 -0.627479 3 S pz
26 -0.556380 1 Zn pz 144 -0.428464 2 S pz
178 -0.123428 3 S pz 153 -0.120057 2 S dxz
190 0.108293 3 S dxz 141 -0.101647 2 S pz
Vector 50 Occ=0.000000D+00 E= 2.170370D-04
MO Center= 3.0D-02, 1.9D-01, 1.7D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.321727 1 Zn dxy 180 -0.895305 3 S py
143 0.841311 2 S py 189 -0.421102 3 S dxy
152 -0.372670 2 S dxy 171 0.357377 3 S py
134 -0.285178 2 S py 169 -0.274349 3 S s
132 0.241376 2 S s 24 0.222684 1 Zn px
Vector 51 Occ=0.000000D+00 E= 1.024162D-02
MO Center= 2.4D-02, 1.6D-01, -2.2D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.374287 1 Zn dxz 181 -0.919257 3 S pz
144 0.868136 2 S pz 153 -0.401854 2 S dxz
135 -0.372897 2 S pz 190 -0.361636 3 S dxz
172 0.265964 3 S pz 32 -0.195738 1 Zn dxz
147 -0.136923 2 S dxz 184 -0.131849 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.195892D-02
MO Center= -2.3D-01, 2.3D-01, 7.8D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.557345 1 Zn s 169 -9.818615 3 S s
132 -7.388887 2 S s 133 -3.917640 2 S px
170 3.832907 3 S px 8 -1.708214 1 Zn s
59 -1.003980 1 Zn dzz 57 -0.977378 1 Zn dyy
24 0.884189 1 Zn px 179 0.730658 3 S px
Vector 53 Occ=0.000000D+00 E= 4.025999D-02
MO Center= 4.2D-01, 1.5D-01, 3.1D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.284863 2 S s 24 5.894485 1 Zn px
169 -4.293782 3 S s 7 -4.059840 1 Zn s
142 1.935322 2 S px 179 1.785809 3 S px
27 1.470073 1 Zn px 125 1.071915 2 S s
162 -1.048284 3 S s 15 1.007099 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.641089D-02
MO Center= 7.9D-02, 9.9D-02, -3.6D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.688915 1 Zn py 16 -0.904301 1 Zn py
19 -0.737438 1 Zn py 171 -0.719771 3 S py
134 -0.701954 2 S py 7 -0.634094 1 Zn s
28 -0.618583 1 Zn py 13 -0.302806 1 Zn py
132 0.295648 2 S s 169 0.290822 3 S s
Vector 55 Occ=0.000000D+00 E= 4.847932D-02
MO Center= 6.3D-02, 1.6D-01, 3.1D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.689059 1 Zn pz 17 -0.911771 1 Zn pz
20 -0.743321 1 Zn pz 172 -0.744354 3 S pz
135 -0.690380 2 S pz 29 -0.614077 1 Zn pz
14 -0.304791 1 Zn pz 89 0.277239 1 Zn fzzz
87 0.275039 1 Zn fyyz 82 0.235457 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.723095D-02
MO Center= -7.1D-01, 1.6D-01, 9.3D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -16.490295 3 S s 24 16.390736 1 Zn px
132 14.164094 2 S s 170 5.399907 3 S px
133 5.328034 2 S px 7 3.129489 1 Zn s
18 -0.962722 1 Zn px 162 -0.855428 3 S s
179 0.815765 3 S px 27 0.745059 1 Zn px
Vector 57 Occ=0.000000D+00 E= 9.754870D-02
MO Center= 8.1D-01, 1.4D-01, 3.3D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.785616 3 S s 7 3.519173 1 Zn s
24 -3.253242 1 Zn px 170 -2.766356 3 S px
162 -2.651244 3 S s 59 -2.553065 1 Zn dzz
125 -2.516080 2 S s 57 -2.497653 1 Zn dyy
132 -2.430202 2 S s 142 -2.273515 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679583D-01
MO Center= 4.8D-01, 1.4D-01, -8.6D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.292563 3 S py 171 -1.867908 3 S py
143 -1.796256 2 S py 134 1.320503 2 S py
177 -0.701702 3 S py 140 0.606517 2 S py
189 0.240057 3 S dxy 49 -0.165033 1 Zn dxy
28 0.132325 1 Zn py 174 -0.109601 3 S py
Vector 59 Occ=0.000000D+00 E= 1.744934D-01
MO Center= -8.4D-01, 1.5D-01, 1.4D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.444494 2 S pz 135 -1.976535 2 S pz
181 -1.609047 3 S pz 172 1.142058 3 S pz
141 -0.783958 2 S pz 178 0.538826 3 S pz
153 -0.233276 2 S dxz 29 0.188794 1 Zn pz
50 0.164808 1 Zn dxz 138 -0.116803 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.760308D-01
MO Center= -2.8D-01, 1.3D-01, -1.4D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.077993 1 Zn s 54 -7.509852 1 Zn dxx
59 -3.662530 1 Zn dzz 57 -3.593065 1 Zn dyy
142 3.596985 2 S px 179 -3.066486 3 S px
162 2.894091 3 S s 8 -2.873687 1 Zn s
132 2.745391 2 S s 125 2.694206 2 S s
Vector 61 Occ=0.000000D+00 E= 1.778565D-01
MO Center= 6.8D-01, 1.6D-01, 9.4D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.265258 3 S dyz 155 -0.880797 2 S dyz
186 0.279633 3 S dyz 58 -0.199460 1 Zn dyz
149 -0.190650 2 S dyz 84 0.164051 1 Zn fxyz
144 -0.043183 2 S pz 135 0.036914 2 S pz
52 0.032240 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.797723D-01
MO Center= 4.7D-01, 1.5D-01, -1.7D-08, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.608253 1 Zn s 54 -2.641339 1 Zn dxx
57 -1.661938 1 Zn dyy 59 -1.487982 1 Zn dzz
142 1.200687 2 S px 8 -1.089506 1 Zn s
162 0.827641 3 S s 125 0.810636 2 S s
179 -0.660249 3 S px 3 -0.619311 1 Zn s
Vector 63 Occ=0.000000D+00 E= 1.930452D-01
MO Center= -5.2D-01, 1.9D-01, 1.8D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.252314 2 S py 134 2.187081 2 S py
171 1.817679 3 S py 180 -1.676238 3 S py
28 -0.920843 1 Zn py 140 0.658352 2 S py
152 0.613654 2 S dxy 189 -0.592385 3 S dxy
177 0.463053 3 S py 25 -0.232212 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.023879D-01
MO Center= 7.6D-01, 1.5D-01, -1.0D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.421666 3 S pz 172 2.320265 3 S pz
135 1.683372 2 S pz 144 -1.578042 2 S pz
29 -0.911554 1 Zn pz 178 0.700649 3 S pz
190 -0.577166 3 S dxz 153 0.553246 2 S dxz
141 0.452758 2 S pz 26 -0.228657 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.258926D-01
MO Center= -7.5D-01, 1.6D-01, -3.8D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.267409 2 S dyz 192 0.870993 3 S dyz
58 -0.732598 1 Zn dyz 149 0.284464 2 S dyz
186 0.199184 3 S dyz 52 0.073808 1 Zn dyz
40 0.053440 1 Zn dyz 109 0.028063 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.266899D-01
MO Center= -7.2D-01, 1.6D-01, 5.6D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.250837 3 S s 7 -0.937836 1 Zn s
24 -0.863955 1 Zn px 156 0.633208 2 S dzz
154 -0.624427 2 S dyy 57 0.532224 1 Zn dyy
132 -0.503050 2 S s 179 -0.479055 3 S px
191 -0.442063 3 S dyy 193 0.426799 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.415740D-01
MO Center= 5.4D-01, 1.7D-01, -6.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -14.802380 3 S s 24 14.501764 1 Zn px
132 11.715720 2 S s 179 4.311164 3 S px
142 3.415087 2 S px 162 -1.837409 3 S s
7 1.727297 1 Zn s 27 1.674231 1 Zn px
170 1.675644 3 S px 133 1.191976 2 S px
Vector 68 Occ=0.000000D+00 E= 2.631424D-01
MO Center= 2.9D-02, 1.6D-01, 5.8D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.580614 3 S py 143 1.434157 2 S py
171 -1.223320 3 S py 134 -1.141256 2 S py
189 -0.923962 3 S dxy 152 0.898311 2 S dxy
7 0.627411 1 Zn s 16 -0.483519 1 Zn py
28 0.445970 1 Zn py 140 -0.415360 2 S py
Vector 69 Occ=0.000000D+00 E= 2.753137D-01
MO Center= -1.6D-01, 1.6D-01, -1.5D-06, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.477444 2 S pz 181 1.345119 3 S pz
172 -1.100654 3 S pz 135 -1.076639 2 S pz
153 1.016044 2 S dxz 190 -0.856920 3 S dxz
17 -0.470399 1 Zn pz 178 -0.411096 3 S pz
29 0.405862 1 Zn pz 20 -0.381097 1 Zn pz
Vector 70 Occ=0.000000D+00 E= 2.861686D-01
MO Center= -4.0D-01, 1.6D-01, 8.5D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.260808 1 Zn s 169 -8.931296 3 S s
132 -5.915868 2 S s 125 3.885266 2 S s
170 3.682615 3 S px 59 -2.679730 1 Zn dzz
57 -2.656698 1 Zn dyy 24 2.610653 1 Zn px
133 -2.244619 2 S px 124 -1.403303 2 S s
Vector 71 Occ=0.000000D+00 E= 3.031098D-01
MO Center= 2.8D-01, 1.9D-01, 8.6D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.377183 1 Zn px 132 8.124350 2 S s
162 -6.485594 3 S s 125 5.767837 2 S s
7 -4.975051 1 Zn s 169 -4.487675 3 S s
133 2.904894 2 S px 161 1.964488 3 S s
188 1.562745 3 S dxx 124 -1.454058 2 S s
Vector 72 Occ=0.000000D+00 E= 3.682049D-01
MO Center= -5.5D-02, 1.4D-01, -1.6D-06, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.719432 1 Zn dxy 180 -1.727760 3 S py
143 1.594427 2 S py 49 -1.261490 1 Zn dxy
152 1.002649 2 S dxy 189 0.924121 3 S dxy
31 0.581044 1 Zn dxy 24 -0.566063 1 Zn px
171 0.555853 3 S py 134 -0.499814 2 S py
Vector 73 Occ=0.000000D+00 E= 3.780759D-01
MO Center= 2.3D-01, 1.6D-01, 1.4D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.693373 1 Zn dxz 181 -1.777810 3 S pz
144 1.497164 2 S pz 50 -1.301903 1 Zn dxz
190 1.025903 3 S dxz 153 0.888000 2 S dxz
32 0.603812 1 Zn dxz 172 0.585325 3 S pz
135 -0.443370 2 S pz 38 -0.347487 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.980514D-01
MO Center= 1.5D-02, 1.6D-01, 3.3D-08, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.797226 1 Zn dxx 4 2.630547 1 Zn s
5 2.527392 1 Zn s 169 -2.223140 3 S s
59 1.826351 1 Zn dzz 57 1.812660 1 Zn dyy
132 -1.566871 2 S s 170 1.308877 3 S px
133 -1.046151 2 S px 162 -0.972633 3 S s
Vector 75 Occ=0.000000D+00 E= 5.001901D-01
MO Center= 3.0D-02, 1.6D-01, -5.2D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710119 1 Zn dyz 58 -1.549821 1 Zn dyz
34 -1.364391 1 Zn dyz 40 0.659707 1 Zn dyz
109 0.275870 1 Zn gxxyz 116 0.275359 1 Zn gyyyz
118 0.275028 1 Zn gyzzz 46 -0.218817 1 Zn dyz
103 0.025153 1 Zn gyzzz 94 0.025005 1 Zn gxxyz
Vector 76 Occ=0.000000D+00 E= 5.003152D-01
MO Center= 3.0D-02, 1.6D-01, 9.5D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.367242 1 Zn dyy 53 -1.342425 1 Zn dzz
57 -0.832008 1 Zn dyy 59 0.717942 1 Zn dzz
35 0.703158 1 Zn dzz 33 -0.660873 1 Zn dyy
41 -0.341534 1 Zn dzz 39 0.318001 1 Zn dyy
162 -0.204000 3 S s 108 0.144857 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.442284D-01
MO Center= -6.2D-01, 1.7D-01, 6.7D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.658383 2 S s 162 12.469306 3 S s
54 -8.093992 1 Zn dxx 4 6.639896 1 Zn s
5 5.203606 1 Zn s 142 4.500596 2 S px
179 -3.473233 3 S px 124 -2.770986 2 S s
59 2.561194 1 Zn dzz 57 2.546743 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.637375D-01
MO Center= 4.8D-01, 1.8D-01, 2.0D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.388692 3 S s 125 -4.138067 2 S s
179 -3.370773 3 S px 15 -3.037047 1 Zn px
4 2.729171 1 Zn s 7 -2.669256 1 Zn s
5 2.644635 1 Zn s 142 -2.425916 2 S px
18 -2.344050 1 Zn px 24 -1.979641 1 Zn px
Vector 79 Occ=0.000000D+00 E= 6.073177D-01
MO Center= 3.0D-02, 1.4D-01, -1.5D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.796707 1 Zn dxy 31 -1.292809 1 Zn dxy
55 -1.216020 1 Zn dxy 189 0.781469 3 S dxy
152 0.692411 2 S dxy 37 0.623226 1 Zn dxy
125 -0.286146 2 S s 111 0.260799 1 Zn gxyyy
113 0.260348 1 Zn gxyzz 106 0.249801 1 Zn gxxxy
Vector 80 Occ=0.000000D+00 E= 6.159812D-01
MO Center= 6.7D-02, 1.6D-01, 1.2D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.775852 1 Zn dxz 32 -1.279566 1 Zn dxz
56 -1.170986 1 Zn dxz 190 0.822671 3 S dxz
153 0.686655 2 S dxz 38 0.614956 1 Zn dxz
112 0.258050 1 Zn gxyyz 114 0.257596 1 Zn gxzzz
107 0.246512 1 Zn gxxxz 172 0.246978 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.264091D-01
MO Center= 2.3D-01, 1.6D-01, 4.3D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.506393 1 Zn s 54 -12.557963 1 Zn dxx
162 9.642659 3 S s 5 -8.084751 1 Zn s
57 -7.535208 1 Zn dyy 59 -7.533995 1 Zn dzz
125 7.137853 2 S s 4 -6.231884 1 Zn s
179 -3.565859 3 S px 3 -3.269551 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.500178D-01
MO Center= 2.8D-02, 1.7D-01, 5.6D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.569406 1 Zn fxxy 16 1.554223 1 Zn py
25 -1.395968 1 Zn py 86 -1.386706 1 Zn fyyy
88 -1.382878 1 Zn fyzz 19 0.973796 1 Zn py
13 0.878524 1 Zn py 171 0.390844 3 S py
134 0.365266 2 S py 22 -0.353589 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.538168D-01
MO Center= 2.8D-02, 1.6D-01, -5.3D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.568999 1 Zn fxxz 17 1.553728 1 Zn pz
26 -1.393733 1 Zn pz 87 -1.388631 1 Zn fyyz
89 -1.384202 1 Zn fzzz 20 0.972991 1 Zn pz
14 0.878287 1 Zn pz 172 0.392983 3 S pz
135 0.364433 2 S pz 23 -0.353549 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.124077D-01
MO Center= 5.6D-02, 1.7D-01, 6.8D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.540475 1 Zn px 169 -7.465458 3 S s
132 6.010649 2 S s 170 2.294254 3 S px
15 -1.943280 1 Zn px 125 1.816432 2 S s
133 1.730738 2 S px 80 1.673091 1 Zn fxxx
83 1.648690 1 Zn fxyy 85 1.650896 1 Zn fxzz
Vector 85 Occ=0.000000D+00 E= 9.865208D-01
MO Center= 4.0D-02, 1.7D-01, 1.3D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.886850 1 Zn s 5 4.292012 1 Zn s
54 3.439663 1 Zn dxx 132 -3.017117 2 S s
7 2.684424 1 Zn s 162 2.597351 3 S s
48 -2.460664 1 Zn dxx 125 2.280839 2 S s
169 -1.929355 3 S s 57 1.838975 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.273632D+00
MO Center= -2.4D-01, 1.6D-01, 3.6D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.725412 2 S s 162 -7.523828 3 S s
24 3.228118 1 Zn px 151 -2.833611 2 S dxx
154 -2.834013 2 S dyy 156 -2.833725 2 S dzz
188 2.527715 3 S dxx 191 2.534709 3 S dyy
193 2.518852 3 S dzz 123 -1.155183 2 S s
Vector 87 Occ=0.000000D+00 E= 1.351238D+00
MO Center= 2.3D-01, 1.5D-01, -6.6D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.387010 1 Zn fxxy 180 -1.108825 3 S py
177 1.077034 3 S py 174 -0.998527 3 S py
143 -0.920284 2 S py 140 0.899054 2 S py
137 -0.830356 2 S py 171 0.768894 3 S py
134 0.667484 2 S py 86 -0.549718 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.363539D+00
MO Center= -1.7D-01, 1.6D-01, 6.7D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.430178 1 Zn fxxz 141 1.068023 2 S pz
144 -1.051112 2 S pz 138 -0.980870 2 S pz
181 -0.926020 3 S pz 178 0.855135 3 S pz
175 -0.813105 3 S pz 135 0.734495 2 S pz
172 0.664750 3 S pz 87 -0.598015 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.374689D+00
MO Center= 4.1D-02, 1.6D-01, -4.3D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.955245 1 Zn fxyz 74 -0.274992 1 Zn fxyz
186 -0.241954 3 S dyz 149 0.216431 2 S dyz
64 0.108726 1 Zn fxyz 181 0.033991 3 S pz
178 -0.031288 3 S pz 175 0.029564 3 S pz
Vector 90 Occ=0.000000D+00 E= 1.374726D+00
MO Center= 4.0D-02, 1.6D-01, 5.4D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.987552 1 Zn fxyy 85 -1.967265 1 Zn fxzz
125 -0.234370 2 S s 7 -0.149647 1 Zn s
162 -0.144855 3 S s 73 -0.137432 1 Zn fxyy
75 0.137505 1 Zn fxzz 54 0.136684 1 Zn dxx
187 0.124173 3 S dzz 148 0.119806 2 S dyy
Vector 91 Occ=0.000000D+00 E= 1.383096D+00
MO Center= 3.0D-02, 1.6D-01, -6.5D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.460689 1 Zn fyzz 86 -0.820248 1 Zn fyyy
78 -0.166859 1 Zn fyzz 19 0.073632 1 Zn py
16 -0.069718 1 Zn py 68 0.067907 1 Zn fyzz
76 0.055367 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.383099D+00
MO Center= 3.0D-02, 1.6D-01, -7.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.443053 1 Zn fyyz 89 -0.837515 1 Zn fzzz
77 -0.167870 1 Zn fyyz 20 0.079324 1 Zn pz
67 0.067480 1 Zn fyyz 17 -0.062970 1 Zn pz
79 0.054332 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.437786D+00
MO Center= 1.3D-01, 1.7D-01, 3.8D-08, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.997113 3 S s 125 12.457226 2 S s
7 6.880415 1 Zn s 54 -6.518724 1 Zn dxx
188 -3.905859 3 S dxx 151 -3.459004 2 S dxx
191 -3.330214 3 S dyy 193 -3.306427 3 S dzz
132 -3.056242 2 S s 154 -2.962815 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.448544D+00
MO Center= -1.8D-01, 1.5D-01, -4.7D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.473862 2 S py 177 -1.386828 3 S py
137 -1.317011 2 S py 174 1.217100 3 S py
143 -1.198725 2 S py 180 1.115591 3 S py
134 0.655268 2 S py 171 -0.593022 3 S py
49 0.439430 1 Zn dxy 55 -0.365914 1 Zn dxy
Vector 95 Occ=0.000000D+00 E= 1.465843D+00
MO Center= -5.6D-02, 1.5D-01, -1.4D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.437279 2 S pz 178 -1.404686 3 S pz
138 -1.272026 2 S pz 175 1.256121 3 S pz
144 -1.147925 2 S pz 181 1.151215 3 S pz
172 -0.620754 3 S pz 135 0.617305 2 S pz
50 0.424549 1 Zn dxz 56 -0.367590 1 Zn dxz
Vector 96 Occ=0.000000D+00 E= 1.555809D+00
MO Center= -2.3D-01, 1.6D-01, 3.1D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.696980 1 Zn s 5 3.558322 1 Zn s
7 -3.253231 1 Zn s 54 2.802124 1 Zn dxx
57 2.330533 1 Zn dyy 59 2.328552 1 Zn dzz
169 2.293843 3 S s 3 2.033863 1 Zn s
24 -1.868557 1 Zn px 142 -1.693342 2 S px
Vector 97 Occ=0.000000D+00 E= 1.599383D+00
MO Center= 1.1D-01, 1.6D-01, -5.3D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.710892 1 Zn s 5 9.216018 1 Zn s
7 -7.725506 1 Zn s 54 7.189804 1 Zn dxx
57 6.097256 1 Zn dyy 59 6.099631 1 Zn dzz
3 5.753900 1 Zn s 48 4.999930 1 Zn dxx
51 4.260027 1 Zn dyy 53 4.257846 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.601162D+00
MO Center= 3.1D-02, 1.6D-01, -1.1D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.056376 1 Zn s 5 5.841775 1 Zn s
7 -4.871484 1 Zn s 54 4.509708 1 Zn dxx
57 3.860715 1 Zn dyy 59 3.861582 1 Zn dzz
3 3.636218 1 Zn s 48 3.141398 1 Zn dxx
51 2.696563 1 Zn dyy 53 2.694540 1 Zn dzz
Vector 99 Occ=0.000000D+00 E= 1.613742D+00
MO Center= 2.3D-01, 1.6D-01, 1.1D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.731512 1 Zn fxxz 178 -1.241613 3 S pz
175 1.007861 3 S pz 141 -0.994674 2 S pz
181 0.980741 3 S pz 144 0.836366 2 S pz
138 0.812745 2 S pz 172 -0.649874 3 S pz
135 -0.559461 2 S pz 89 -0.503297 1 Zn fzzz
Vector 100 Occ=0.000000D+00 E= 1.844206D+00
MO Center= -1.8D-01, 1.5D-01, -2.5D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.008657 1 Zn dxx 48 2.834548 1 Zn dxx
162 -2.537061 3 S s 139 -2.152409 2 S px
176 1.985891 3 S px 4 1.922611 1 Zn s
125 -1.727920 2 S s 3 1.407269 1 Zn s
169 -1.384865 3 S s 136 1.143455 2 S px
Vector 101 Occ=0.000000D+00 E= 1.877783D+00
MO Center= -2.0D+00, 1.6D-01, 3.0D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.868209 2 S dyz 155 -1.185634 2 S dyz
84 -0.614366 1 Zn fxyz 186 -0.359376 3 S dyz
192 0.224351 3 S dyz 58 0.115805 1 Zn dyz
Vector 102 Occ=0.000000D+00 E= 1.878064D+00
MO Center= -2.1D+00, 1.6D-01, -8.5D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.945290 2 S dyy 150 -0.929606 2 S dzz
154 -0.619734 2 S dyy 156 0.570506 2 S dzz
85 0.338284 1 Zn fxzz 83 -0.264561 1 Zn fxyy
185 -0.159736 3 S dyy 187 0.157085 3 S dzz
193 -0.110660 3 S dzz 169 -0.109947 3 S s
Vector 103 Occ=0.000000D+00 E= 1.889621D+00
MO Center= 2.0D+00, 1.5D-01, -7.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.871077 3 S dyz 192 -1.203008 3 S dyz
84 0.472312 1 Zn fxyz 149 0.388843 2 S dyz
155 -0.255155 2 S dyz 58 0.174294 1 Zn dyz
40 0.031902 1 Zn dyz 34 -0.031334 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.890918D+00
MO Center= 1.9D+00, 1.5D-01, 2.9D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.936678 3 S dyy 187 -0.903927 3 S dzz
193 0.652796 3 S dzz 169 0.631881 3 S s
191 -0.530489 3 S dyy 24 -0.521437 1 Zn px
85 -0.469114 1 Zn fxzz 7 -0.448913 1 Zn s
139 0.417533 2 S px 48 -0.383121 1 Zn dxx
Vector 105 Occ=0.000000D+00 E= 1.965939D+00
MO Center= 3.7D-01, 1.6D-01, -2.6D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.050745 1 Zn px 169 -4.120479 3 S s
132 3.746225 2 S s 125 2.490214 2 S s
83 2.186444 1 Zn fxyy 85 2.149895 1 Zn fxzz
176 -2.046318 3 S px 15 -1.468443 1 Zn px
48 -1.240969 1 Zn dxx 18 -1.109622 1 Zn px
Vector 106 Occ=0.000000D+00 E= 2.020891D+00
MO Center= -1.1D+00, 1.6D-01, -3.1D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.610895 2 S dxy 152 -1.342772 2 S dxy
81 1.045702 1 Zn fxxy 183 -0.843169 3 S dxy
189 0.742460 3 S dxy 86 -0.428738 1 Zn fyyy
88 -0.429803 1 Zn fyzz 16 0.240327 1 Zn py
55 -0.238307 1 Zn dxy 19 0.223562 1 Zn py
Vector 107 Occ=0.000000D+00 E= 2.025563D+00
MO Center= -1.8D+00, 1.6D-01, 1.2D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.797603 2 S dxz 153 -1.516112 2 S dxz
82 0.933756 1 Zn fxxz 184 -0.403680 3 S dxz
56 -0.393927 1 Zn dxz 87 -0.381912 1 Zn fyyz
89 -0.382792 1 Zn fzzz 190 0.344868 3 S dxz
50 -0.277087 1 Zn dxz 144 -0.261683 2 S pz
Vector 108 Occ=0.000000D+00 E= 2.043333D+00
MO Center= 1.0D+00, 1.5D-01, 1.3D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.660823 3 S dxy 189 -1.510824 3 S dxy
37 -1.039353 1 Zn dxy 49 -0.966943 1 Zn dxy
31 0.949504 1 Zn dxy 146 0.951964 2 S dxy
152 -0.870329 2 S dxy 55 -0.605129 1 Zn dxy
180 0.449969 3 S py 143 -0.379536 2 S py
Vector 109 Occ=0.000000D+00 E= 2.065992D+00
MO Center= 1.7D+00, 1.5D-01, -7.5D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.810940 3 S dxz 190 -1.641493 3 S dxz
38 -1.171921 1 Zn dxz 32 1.054948 1 Zn dxz
50 -1.019457 1 Zn dxz 82 -0.541108 1 Zn fxxz
147 0.514096 2 S dxz 153 -0.513311 2 S dxz
56 -0.470731 1 Zn dxz 112 -0.413712 1 Zn gxyyz
Vector 110 Occ=0.000000D+00 E= 2.084322D+00
MO Center= 3.1D-02, 1.6D-01, -1.5D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.678367 1 Zn dyz 34 -3.924011 1 Zn dyz
52 2.358914 1 Zn dyz 109 1.509621 1 Zn gxxyz
116 1.508770 1 Zn gyyyz 118 1.510201 1 Zn gyzzz
46 -1.369974 1 Zn dyz 58 -0.786583 1 Zn dyz
94 0.212924 1 Zn gxxyz 101 0.213396 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.084366D+00
MO Center= 3.1D-02, 1.6D-01, 2.9D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.347555 1 Zn dyy 41 -2.330728 1 Zn dzz
33 -1.967041 1 Zn dyy 35 1.956916 1 Zn dzz
51 1.176918 1 Zn dyy 53 -1.182051 1 Zn dzz
115 0.757663 1 Zn gyyyy 108 0.753067 1 Zn gxxyy
110 -0.756523 1 Zn gxxzz 119 -0.751784 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.160798D+00
MO Center= 6.5D-02, 1.6D-01, -3.6D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.797042 1 Zn dxy 31 -4.071154 1 Zn dxy
49 2.734903 1 Zn dxy 111 1.536783 1 Zn gxyyy
113 1.538515 1 Zn gxyzz 106 1.526441 1 Zn gxxxy
43 -1.408122 1 Zn dxy 55 -1.367195 1 Zn dxy
180 0.315436 3 S py 183 0.309352 3 S dxy
Vector 113 Occ=0.000000D+00 E= 2.166247D+00
MO Center= 9.3D-02, 1.6D-01, 3.5D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.759892 1 Zn dxz 32 -4.037956 1 Zn dxz
50 2.704527 1 Zn dxz 112 1.522513 1 Zn gxyyz
114 1.524241 1 Zn gxzzz 107 1.514388 1 Zn gxxxz
44 -1.396951 1 Zn dxz 56 -1.380980 1 Zn dxz
184 0.378088 3 S dxz 181 0.328982 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.222663D+00
MO Center= -1.9D-02, 1.6D-01, 1.9D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.716046 1 Zn dxx 4 -3.764182 1 Zn s
5 -3.277816 1 Zn s 176 2.467798 3 S px
139 -2.374942 2 S px 162 -2.348917 3 S s
36 2.166512 1 Zn dxx 125 -2.102584 2 S s
35 1.850760 1 Zn dzz 33 1.831063 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.306764D+00
MO Center= 1.5D-01, 1.6D-01, 2.3D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.585108 3 S s 15 -2.349019 1 Zn px
125 -1.892854 2 S s 18 -1.800997 1 Zn px
85 1.758135 1 Zn fxzz 83 1.747016 1 Zn fxyy
176 -1.702774 3 S px 188 1.303185 3 S dxx
139 -1.185081 2 S px 161 -1.171253 3 S s
Vector 116 Occ=0.000000D+00 E= 2.468930D+00
MO Center= -3.2D-03, 1.6D-01, -2.3D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.540579 3 S s 125 4.156954 2 S s
54 -3.897789 1 Zn dxx 36 2.419656 1 Zn dxx
7 -2.317642 1 Zn s 30 -2.252304 1 Zn dxx
169 2.037748 3 S s 161 -1.605574 3 S s
179 -1.395457 3 S px 4 1.341526 1 Zn s
Vector 117 Occ=0.000000D+00 E= 3.580549D+00
MO Center= -3.1D-01, 1.6D-01, -6.8D-11, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.660952 2 S s 124 5.616165 2 S s
162 -4.816858 3 S s 161 -4.759605 3 S s
151 -2.617789 2 S dxx 154 -2.581703 2 S dyy
156 -2.581685 2 S dzz 123 -2.273396 2 S s
188 2.249163 3 S dxx 191 2.197648 3 S dyy
Vector 118 Occ=0.000000D+00 E= 3.693301D+00
MO Center= 2.1D-01, 1.5D-01, -2.9D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.948175 3 S s 125 8.011329 2 S s
7 5.777236 1 Zn s 161 5.337245 3 S s
124 4.864989 2 S s 54 -3.972452 1 Zn dxx
188 -3.335934 3 S dxx 191 -3.172346 3 S dyy
193 -3.167846 3 S dzz 151 -3.041357 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.736699D+00
MO Center= 3.1D-02, 1.7D-01, 4.3D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.465077 1 Zn fxxy 76 1.412751 1 Zn fyyy
78 1.408000 1 Zn fyzz 13 -1.218094 1 Zn py
86 -0.937021 1 Zn fyyy 88 -0.935058 1 Zn fyzz
81 -0.924649 1 Zn fxxy 16 0.544051 1 Zn py
25 -0.510848 1 Zn py 22 -0.398680 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.739942D+00
MO Center= 3.1D-02, 1.6D-01, -3.8D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.465012 1 Zn fxxz 77 1.414889 1 Zn fyyz
79 1.410131 1 Zn fzzz 14 -1.217530 1 Zn pz
87 -0.938484 1 Zn fyyz 89 -0.936510 1 Zn fzzz
82 -0.925894 1 Zn fxxz 17 0.544613 1 Zn pz
26 -0.510903 1 Zn pz 23 -0.398148 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.943729D+00
MO Center= 1.0D-01, 1.6D-01, 3.7D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.361809 1 Zn px 162 -1.775884 3 S s
132 1.706172 2 S s 161 -1.712197 3 S s
169 -1.639029 3 S s 73 -1.521928 1 Zn fxyy
75 -1.513100 1 Zn fxzz 70 -1.240742 1 Zn fxxx
12 1.186164 1 Zn px 125 1.147303 2 S s
Vector 122 Occ=0.000000D+00 E= 4.191461D+00
MO Center= 1.1D-02, 1.7D-01, -1.2D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.459144 1 Zn s 3 14.627736 1 Zn s
48 11.375683 1 Zn dxx 51 10.995857 1 Zn dyy
53 10.995582 1 Zn dzz 6 -10.596684 1 Zn s
5 9.292506 1 Zn s 7 -6.284930 1 Zn s
54 6.172747 1 Zn dxx 57 6.123454 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665450D+00
MO Center= 3.0D-02, 1.6D-01, 3.4D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836200 1 Zn fyyz 87 -1.564310 1 Zn fyyz
79 -0.943954 1 Zn fzzz 89 0.525015 1 Zn fzzz
67 0.158620 1 Zn fyyz 69 -0.052956 1 Zn fzzz
20 -0.038666 1 Zn pz 17 0.034089 1 Zn pz
74 0.027227 1 Zn fxyz
Vector 124 Occ=0.000000D+00 E= 4.665451D+00
MO Center= 3.0D-02, 1.6D-01, 3.3D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.834640 1 Zn fyzz 88 -1.563090 1 Zn fyzz
76 -0.945513 1 Zn fyyy 86 0.526235 1 Zn fyyy
68 0.158649 1 Zn fyzz 66 -0.052928 1 Zn fyyy
19 -0.038837 1 Zn py 16 0.034703 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.675616D+00
MO Center= 3.0D-02, 1.6D-01, 1.8D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635500 1 Zn fxyz 84 -2.584049 1 Zn fxyz
64 0.259689 1 Zn fxyz 192 0.087559 3 S dyz
155 -0.071958 2 S dyz 186 -0.045621 3 S dyz
149 0.039919 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675625D+00
MO Center= 3.0D-02, 1.6D-01, 5.6D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.319739 1 Zn fxyy 75 -2.315736 1 Zn fxzz
83 -1.296162 1 Zn fxyy 85 1.287895 1 Zn fxzz
63 0.129872 1 Zn fxyy 65 -0.129817 1 Zn fxzz
191 0.046454 3 S dyy 193 -0.041119 3 S dzz
154 -0.037215 2 S dyy 156 0.034753 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.792044D+00
MO Center= 3.3D-02, 1.6D-01, -1.1D-07, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.970369 1 Zn fxxy 81 -1.806994 1 Zn fxxy
78 -0.770281 1 Zn fyzz 76 -0.758276 1 Zn fyyy
88 0.563374 1 Zn fyzz 86 0.556698 1 Zn fyyy
189 -0.288431 3 S dxy 152 0.249539 2 S dxy
61 0.169576 1 Zn fxxy 177 0.147631 3 S py
Vector 128 Occ=0.000000D+00 E= 4.795136D+00
MO Center= 3.3D-02, 1.6D-01, 1.1D-07, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.970533 1 Zn fxxz 82 -1.808088 1 Zn fxxz
79 -0.764242 1 Zn fzzz 77 -0.752598 1 Zn fyyz
89 0.560449 1 Zn fzzz 87 0.553977 1 Zn fyyz
190 -0.290130 3 S dxz 153 0.249476 2 S dxz
62 0.169633 1 Zn fxxz 178 0.148976 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.094475D+00
MO Center= 2.8D-02, 1.7D-01, -6.0D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.978516 1 Zn fxyy 85 1.986210 1 Zn fxzz
75 -1.714256 1 Zn fxzz 73 -1.700954 1 Zn fxyy
70 1.474984 1 Zn fxxx 15 -1.195632 1 Zn px
24 1.189559 1 Zn px 169 -1.153326 3 S s
162 1.138260 3 S s 132 0.861984 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993068D+00
MO Center= 3.0D-02, 1.6D-01, -5.0D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.289816 1 Zn dyz 40 -3.932356 1 Zn dyz
109 -3.377690 1 Zn gxxyz 116 -3.392733 1 Zn gyyyz
118 -3.388655 1 Zn gyzzz 46 1.671730 1 Zn dyz
52 -1.348113 1 Zn dyz 58 0.400072 1 Zn dyz
94 -0.064941 1 Zn gxxyz 103 -0.062792 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993079D+00
MO Center= 3.0D-02, 1.6D-01, -1.5D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.650558 1 Zn dyy 35 -2.639248 1 Zn dzz
39 -1.978644 1 Zn dyy 41 1.953711 1 Zn dzz
115 -1.705169 1 Zn gyyyy 108 -1.694705 1 Zn gxxyy
110 1.682950 1 Zn gxxzz 119 1.685513 1 Zn gzzzz
45 0.844088 1 Zn dyy 47 -0.827638 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051058D+00
MO Center= 2.8D-02, 1.6D-01, -4.9D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.520926 1 Zn dxy 37 -4.162542 1 Zn dxy
111 -3.510294 1 Zn gxyyy 113 -3.505021 1 Zn gxyzz
106 -3.414367 1 Zn gxxxy 43 1.753345 1 Zn dxy
49 -1.623065 1 Zn dxy 55 0.666388 1 Zn dxy
180 -0.113016 3 S py 143 0.108722 2 S py
Vector 133 Occ=0.000000D+00 E= 6.054385D+00
MO Center= 2.8D-02, 1.6D-01, 4.8D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.522036 1 Zn dxz 38 -4.163658 1 Zn dxz
112 -3.512535 1 Zn gxyyz 114 -3.507257 1 Zn gxzzz
107 -3.415569 1 Zn gxxxz 44 1.753798 1 Zn dxz
50 -1.623701 1 Zn dxz 56 0.666407 1 Zn dxz
181 -0.113006 3 S pz 144 0.108783 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.212805D+00
MO Center= 3.2D-02, 1.7D-01, -2.0D-10, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.593986 1 Zn dxx 36 -2.868733 1 Zn dxx
162 -2.334199 3 S s 54 2.298124 1 Zn dxx
105 -2.103998 1 Zn gxxxx 117 2.110125 1 Zn gyyzz
125 -1.839209 2 S s 35 -1.808460 1 Zn dzz
33 -1.788744 1 Zn dyy 48 -1.521234 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082616D+00
MO Center= 3.0D-02, 1.6D-01, -3.4D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.897034 1 Zn gyyzz 115 -0.861279 1 Zn gyyyy
102 -0.711454 1 Zn gyyzz 119 -0.680176 1 Zn gzzzz
108 0.620551 1 Zn gxxyy 110 -0.483269 1 Zn gxxzz
4 -0.459325 1 Zn s 48 -0.170287 1 Zn dxx
51 -0.166271 1 Zn dyy 53 -0.166969 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082641D+00
MO Center= 3.0D-02, 1.6D-01, -3.6D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.401395 1 Zn gyyyz 118 -3.035886 1 Zn gyzzz
109 -1.113896 1 Zn gxxyz 101 -0.523823 1 Zn gyyyz
103 0.466538 1 Zn gyzzz 94 0.170954 1 Zn gxxyz
112 0.036071 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084482D+00
MO Center= 3.1D-02, 1.6D-01, -7.8D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.731934 1 Zn gxyzz 111 -2.457573 1 Zn gxyyy
98 -1.034473 1 Zn gxyzz 96 0.379417 1 Zn gxyyy
106 0.228619 1 Zn gxxxy 110 -0.033948 1 Zn gxxzz
91 -0.033766 1 Zn gxxxy 117 -0.029215 1 Zn gyyzz
108 0.028201 1 Zn gxxyy
Vector 138 Occ=0.000000D+00 E= 7.084490D+00
MO Center= 3.1D-02, 1.6D-01, -6.9D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.029481 1 Zn gxyyz 114 -2.165852 1 Zn gxzzz
97 -1.082675 1 Zn gxyyz 99 0.332110 1 Zn gxzzz
107 -0.190361 1 Zn gxxxz 109 -0.058762 1 Zn gxxyz
118 0.029338 1 Zn gyzzz 92 0.028071 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.084985D+00
MO Center= 3.1D-02, 1.6D-01, 2.8D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.684979 1 Zn gxxyy 110 -3.619488 1 Zn gxxzz
117 -0.751575 1 Zn gyyzz 119 0.715544 1 Zn gzzzz
93 -0.575185 1 Zn gxxyy 95 0.547909 1 Zn gxxzz
115 -0.496301 1 Zn gyyyy 104 -0.114232 1 Zn gzzzz
102 0.108313 1 Zn gyyzz 113 -0.093424 1 Zn gxyzz
Vector 140 Occ=0.000000D+00 E= 7.085005D+00
MO Center= 3.1D-02, 1.6D-01, 3.4D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.303833 1 Zn gxxyz 118 -1.701647 1 Zn gyzzz
94 -1.122995 1 Zn gxxyz 116 -0.721842 1 Zn gyyyz
103 0.262795 1 Zn gyzzz 101 0.112098 1 Zn gyyyz
114 -0.046821 1 Zn gxzzz 112 0.038759 1 Zn gxyyz
107 0.033708 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.095980D+00
MO Center= 3.1D-02, 1.6D-01, 1.2D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.549069 1 Zn gxxxy 113 -2.970829 1 Zn gxyzz
111 -2.384007 1 Zn gxyyy 91 -0.528648 1 Zn gxxxy
98 0.471866 1 Zn gxyzz 96 0.381658 1 Zn gxyyy
31 -0.148032 1 Zn dxy 37 0.125680 1 Zn dxy
49 0.095518 1 Zn dxy 108 -0.089402 1 Zn gxxyy
Vector 142 Occ=0.000000D+00 E= 7.098324D+00
MO Center= 3.1D-02, 1.6D-01, -1.0D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.550952 1 Zn gxxxz 114 -2.655249 1 Zn gxzzz
112 -2.167359 1 Zn gxyyz 92 -0.528999 1 Zn gxxxz
99 0.423148 1 Zn gxzzz 97 0.348163 1 Zn gxyyz
32 -0.147176 1 Zn dxz 38 0.125178 1 Zn dxz
50 0.095432 1 Zn dxz 190 0.089335 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.179795D+00
MO Center= 3.0D-02, 1.6D-01, 5.5D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.852857 1 Zn gxxzz 108 2.739981 1 Zn gxxyy
105 -1.519338 1 Zn gxxxx 117 -1.000484 1 Zn gyyzz
3 0.766669 1 Zn s 4 0.683448 1 Zn s
48 -0.665614 1 Zn dxx 5 0.647022 1 Zn s
95 -0.616839 1 Zn gxxzz 93 -0.599593 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.044435D+00
MO Center= 3.2D-02, 1.6D-01, -3.7D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.357737 1 Zn s 3 27.318731 1 Zn s
6 -24.362011 1 Zn s 48 20.211562 1 Zn dxx
51 19.788434 1 Zn dyy 53 19.787910 1 Zn dzz
108 -17.451687 1 Zn gxxyy 110 -17.453277 1 Zn gxxzz
117 -17.439436 1 Zn gyyzz 39 -11.912713 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.202328D+01
MO Center= -1.2D+00, 1.6D-01, -8.9D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.492529 2 S s 125 3.416420 2 S s
122 -2.784337 2 S s 161 -2.526537 3 S s
145 -2.125249 2 S dxx 148 -2.116767 2 S dyy
150 -2.116432 2 S dzz 154 -1.582909 2 S dyy
156 -1.582988 2 S dzz 123 1.542121 2 S s
Vector 146 Occ=0.000000D+00 E= 1.209032D+01
MO Center= 1.1D+00, 1.5D-01, 6.1D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.569450 3 S s 161 4.420039 3 S s
125 3.008149 2 S s 159 -2.784251 3 S s
124 2.435723 2 S s 7 2.205264 1 Zn s
182 -2.176062 3 S dxx 185 -2.169403 3 S dyy
187 -2.170953 3 S dzz 188 -1.798469 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542230D+01
MO Center= 3.0D-02, 1.7D-01, 1.0D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.532285 1 Zn gxxyy 115 1.516292 1 Zn gyyyy
119 -1.460520 1 Zn gzzzz 110 -1.443628 1 Zn gxxzz
39 1.354986 1 Zn dyy 41 -1.319648 1 Zn dzz
95 0.935868 1 Zn gxxzz 104 0.927678 1 Zn gzzzz
100 -0.922856 1 Zn gyyyy 93 -0.911834 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542231D+01
MO Center= 3.0D-02, 1.7D-01, 3.2D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.975995 1 Zn gxxyz 116 2.977132 1 Zn gyyyz
118 2.976655 1 Zn gyzzz 40 2.674702 1 Zn dyz
94 -1.847756 1 Zn gxxyz 101 -1.851238 1 Zn gyyyz
103 -1.849928 1 Zn gyzzz 34 -1.482715 1 Zn dyz
52 0.677171 1 Zn dyz 46 0.423884 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546410D+01
MO Center= -1.2D-01, 1.7D-01, 5.7D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.534509 1 Zn py 22 6.424510 1 Zn py
71 -5.217270 1 Zn fxxy 76 -5.211923 1 Zn fyyy
78 -5.210720 1 Zn fyzz 16 3.891566 1 Zn py
81 -3.409125 1 Zn fxxy 86 -3.412869 1 Zn fyyy
88 -3.413360 1 Zn fyzz 19 2.699240 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546624D+01
MO Center= -1.3D-01, 1.6D-01, -5.9D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.991451 1 Zn pz 23 6.814202 1 Zn pz
72 -5.535931 1 Zn fxxz 77 -5.528133 1 Zn fyyz
79 -5.526873 1 Zn fzzz 17 4.127568 1 Zn pz
82 -3.615273 1 Zn fxxz 87 -3.619816 1 Zn fyyz
89 -3.620336 1 Zn fzzz 20 2.863004 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.546768D+01
MO Center= 1.9D-01, 1.6D-01, 6.4D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.318289 1 Zn py 22 10.504058 1 Zn py
71 -8.558395 1 Zn fxxy 76 -8.514226 1 Zn fyyy
78 -8.511759 1 Zn fyzz 16 6.360335 1 Zn py
81 -5.568815 1 Zn fxxy 86 -5.580661 1 Zn fyyy
88 -5.581652 1 Zn fyzz 19 4.412013 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547031D+01
MO Center= 1.9D-01, 1.6D-01, -7.3D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.026762 1 Zn pz 23 10.255501 1 Zn pz
72 -8.357780 1 Zn fxxz 77 -8.313509 1 Zn fyyz
79 -8.311116 1 Zn fzzz 17 6.209743 1 Zn pz
82 -5.436315 1 Zn fxxz 87 -5.448262 1 Zn fyyz
89 -5.449230 1 Zn fzzz 20 4.307648 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556995D+01
MO Center= -2.9D-02, 1.6D-01, -1.2D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.004825 1 Zn px 21 12.031149 1 Zn px
73 -9.939688 1 Zn fxyy 75 -9.923168 1 Zn fxzz
70 -9.632320 1 Zn fxxx 15 7.169774 1 Zn px
80 -6.295556 1 Zn fxxx 83 -6.193805 1 Zn fxyy
85 -6.200610 1 Zn fxzz 18 4.874144 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558423D+01
MO Center= 6.0D-02, 1.6D-01, -3.9D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.243865 1 Zn gyyzz 12 1.645415 1 Zn px
119 1.629445 1 Zn gzzzz 48 -1.613874 1 Zn dxx
115 1.614539 1 Zn gyyyy 6 1.546718 1 Zn s
21 1.404515 1 Zn px 36 -1.386353 1 Zn dxx
41 1.378614 1 Zn dzz 39 1.365354 1 Zn dyy
Vector 155 Occ=0.000000D+00 E= 1.560496D+01
MO Center= 3.0D-02, 1.6D-01, -3.0D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.610013 1 Zn fyyz 77 -1.490369 1 Zn fyyz
69 -0.866749 1 Zn fzzz 87 0.623731 1 Zn fyyz
79 0.512981 1 Zn fzzz 89 -0.197263 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.560496D+01
MO Center= 3.0D-02, 1.6D-01, -2.6D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.605083 1 Zn fyzz 78 -1.515106 1 Zn fyzz
66 -0.871677 1 Zn fyyy 88 0.605359 1 Zn fyzz
76 0.488244 1 Zn fyyy 86 -0.215635 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.561268D+01
MO Center= 3.1D-02, 1.6D-01, -5.4D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.138319 1 Zn fxyy 65 -2.120080 1 Zn fxzz
75 1.304173 1 Zn fxzz 73 -1.154915 1 Zn fxyy
83 0.560802 1 Zn fxyy 85 -0.454563 1 Zn fxzz
12 -0.112931 1 Zn px 21 -0.095709 1 Zn px
70 0.080426 1 Zn fxxx 15 -0.059364 1 Zn px
Vector 158 Occ=0.000000D+00 E= 1.561268D+01
MO Center= 3.1D-02, 1.6D-01, -2.5D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258557 1 Zn fxyz 74 -2.459177 1 Zn fxyz
84 1.015400 1 Zn fxyz 192 -0.027969 3 S dyz
Vector 159 Occ=0.000000D+00 E= 1.564563D+01
MO Center= 5.9D-02, 1.6D-01, -4.3D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.710546 1 Zn gxxyy 110 7.726622 1 Zn gxxzz
117 7.267962 1 Zn gyyzz 6 7.118366 1 Zn s
4 -4.770060 1 Zn s 30 -4.107021 1 Zn dxx
105 4.089289 1 Zn gxxxx 33 -3.789566 1 Zn dyy
35 -3.798173 1 Zn dzz 51 -3.702208 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.567002D+01
MO Center= 2.8D-02, 1.7D-01, 1.4D-07, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.705807 1 Zn fxxy 71 -1.371842 1 Zn fxxy
81 0.860541 1 Zn fxxy 68 -0.668872 1 Zn fyzz
66 -0.659800 1 Zn fyyy 78 0.636267 1 Zn fyzz
76 0.630995 1 Zn fyyy 13 -0.317767 1 Zn py
22 -0.292680 1 Zn py 16 -0.144860 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.567215D+01
MO Center= 2.8D-02, 1.6D-01, -1.3D-07, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707128 1 Zn fxxz 72 -1.361249 1 Zn fxxz
82 0.868070 1 Zn fxxz 69 -0.663836 1 Zn fzzz
67 -0.655130 1 Zn fyyz 79 0.644805 1 Zn fzzz
77 0.639745 1 Zn fyyz 14 -0.333791 1 Zn pz
23 -0.306375 1 Zn pz 17 -0.153229 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.584161D+01
MO Center= 3.1D-02, 1.6D-01, 8.0D-11, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.074404 1 Zn px 70 -2.741113 1 Zn fxxx
21 2.404427 1 Zn px 83 -2.080635 1 Zn fxyy
85 -2.085399 1 Zn fxzz 15 1.932548 1 Zn px
65 -1.735464 1 Zn fxzz 63 -1.715846 1 Zn fxyy
18 1.325298 1 Zn px 80 -1.003466 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.703029D+01
MO Center= -1.3D+00, 1.6D-01, -2.1D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.233225 2 S py 127 -1.085191 2 S py
137 -0.853113 2 S py 167 -0.611534 3 S py
164 0.538612 3 S py 140 0.528408 2 S py
174 0.419750 3 S py 143 -0.363965 2 S py
177 -0.255142 3 S py 134 0.213494 2 S py
Vector 164 Occ=0.000000D+00 E= 1.703296D+01
MO Center= -1.9D+00, 1.6D-01, 1.6D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.326340 2 S pz 128 -1.166738 2 S pz
138 -0.918420 2 S pz 141 0.570824 2 S pz
144 -0.398205 2 S pz 168 -0.369421 3 S pz
165 0.325769 3 S pz 175 0.251610 3 S pz
135 0.240136 2 S pz 178 -0.148784 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.705838D+01
MO Center= 1.3D+00, 1.5D-01, 9.1D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.234442 3 S py 164 -1.084962 3 S py
174 -0.858612 3 S py 130 0.612837 2 S py
177 0.543511 3 S py 127 -0.538166 2 S py
137 -0.429214 2 S py 180 -0.393135 3 S py
140 0.276063 2 S py 171 0.260765 3 S py
Vector 166 Occ=0.000000D+00 E= 1.707614D+01
MO Center= 1.9D+00, 1.5D-01, -4.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.327319 3 S pz 165 -1.166700 3 S pz
175 -0.922774 3 S pz 178 0.581801 3 S pz
181 -0.416298 3 S pz 131 0.370951 2 S pz
128 -0.325286 2 S pz 172 0.269640 3 S pz
138 -0.261755 2 S pz 141 0.172160 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.725248D+01
MO Center= -6.6D-01, 1.6D-01, 2.3D-11, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.128450 2 S px 24 1.052012 1 Zn px
169 -1.052335 3 S s 126 0.975933 2 S px
12 -0.870835 1 Zn px 136 0.871444 2 S px
166 -0.831087 3 S px 132 0.825082 2 S s
139 -0.725776 2 S px 163 0.720380 3 S px
Vector 168 Occ=0.000000D+00 E= 1.744822D+01
MO Center= 6.3D-01, 1.5D-01, 1.6D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.621981 3 S s 125 1.411790 2 S s
166 -1.143079 3 S px 54 -1.012082 1 Zn dxx
176 -1.005334 3 S px 163 0.977264 3 S px
173 0.947564 3 S px 129 0.844580 2 S px
139 0.760590 2 S px 48 -0.735112 1 Zn dxx
Vector 169 Occ=0.000000D+00 E= 1.934794D+01
MO Center= 3.0D-02, 1.6D-01, -5.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.747275 1 Zn gyyzz 117 -3.112738 1 Zn gyyzz
100 -0.990626 1 Zn gyyyy 104 -0.922831 1 Zn gzzzz
115 0.546506 1 Zn gyyyy 119 0.510001 1 Zn gzzzz
93 0.209334 1 Zn gxxyy 95 -0.199651 1 Zn gxxzz
110 0.123988 1 Zn gxxzz 108 -0.098939 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934794D+01
MO Center= 3.0D-02, 1.6D-01, -5.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.897898 1 Zn gyyyz 103 -3.762911 1 Zn gyzzz
116 -2.120984 1 Zn gyyyz 118 2.048301 1 Zn gyzzz
94 -0.407178 1 Zn gxxyz 109 0.221943 1 Zn gxxyz
97 0.039777 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.935015D+01
MO Center= 3.0D-02, 1.6D-01, -7.6D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.926844 1 Zn gxyzz 113 -4.315136 1 Zn gxyzz
96 -2.897558 1 Zn gxyyy 111 1.575796 1 Zn gxyyy
91 0.256973 1 Zn gxxxy 106 -0.141389 1 Zn gxxxy
93 -0.035278 1 Zn gxxyy 95 0.028435 1 Zn gxxzz
Vector 172 Occ=0.000000D+00 E= 1.935015D+01
MO Center= 3.0D-02, 1.6D-01, -6.7D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.279830 1 Zn gxyyz 112 -4.505134 1 Zn gxyyz
99 -2.551660 1 Zn gxzzz 114 1.389655 1 Zn gxzzz
92 -0.209790 1 Zn gxxxz 107 0.115473 1 Zn gxxxz
94 0.063430 1 Zn gxxyz 109 -0.034530 1 Zn gxxyz
101 -0.027617 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935130D+01
MO Center= 3.0D-02, 1.6D-01, -4.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.414085 1 Zn gxxyy 95 -4.271026 1 Zn gxxzz
108 -2.404235 1 Zn gxxyy 110 2.323117 1 Zn gxxzz
104 0.759224 1 Zn gzzzz 100 -0.687441 1 Zn gyyyy
119 -0.414203 1 Zn gzzzz 115 0.372527 1 Zn gyyyy
102 -0.288900 1 Zn gyyzz 117 0.154656 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935132D+01
MO Center= 3.0D-02, 1.6D-01, -1.9D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.686733 1 Zn gxxyz 109 -4.728236 1 Zn gxxyz
103 -1.626468 1 Zn gyzzz 101 -1.267401 1 Zn gyyyz
118 0.884604 1 Zn gyzzz 116 0.689150 1 Zn gyyyz
97 -0.087049 1 Zn gxyyz 112 0.047369 1 Zn gxyyz
92 0.045340 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935835D+01
MO Center= 3.0D-02, 1.6D-01, -7.0D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.098498 1 Zn gxxxy 98 -3.571116 1 Zn gxyzz
96 -2.892434 1 Zn gxyyy 106 -2.250698 1 Zn gxxxy
113 1.930507 1 Zn gxyzz 111 1.561082 1 Zn gxyyy
93 -0.105368 1 Zn gxxyy 108 0.056989 1 Zn gxxyy
37 -0.038135 1 Zn dxy 189 -0.037216 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.936020D+01
MO Center= 3.0D-02, 1.6D-01, 1.1D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.101589 1 Zn gxxxz 99 -3.203051 1 Zn gxzzz
97 -2.649019 1 Zn gxyyz 107 -2.252299 1 Zn gxxxz
114 1.730364 1 Zn gxzzz 112 1.428776 1 Zn gxyyz
94 -0.093139 1 Zn gxxyz 109 0.050870 1 Zn gxxyz
38 -0.038083 1 Zn dxz 190 -0.037313 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941260D+01
MO Center= 2.9D-02, 1.6D-01, 1.6D-11, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.939194 1 Zn gxxzz 93 3.775928 1 Zn gxxyy
110 -2.210670 1 Zn gxxzz 108 -2.121718 1 Zn gxxyy
90 -1.324226 1 Zn gxxxx 102 -0.990839 1 Zn gyyzz
105 0.753411 1 Zn gxxxx 48 0.510178 1 Zn dxx
104 -0.509886 1 Zn gzzzz 100 -0.482749 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488830D+01
MO Center= 3.0D-02, 1.6D-01, -5.3D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073278 1 Zn py 71 -4.078570 1 Zn fxxy
76 -4.082939 1 Zn fyyy 78 -4.082952 1 Zn fyzz
61 -3.744877 1 Zn fxxy 66 -3.743198 1 Zn fyyy
68 -3.743220 1 Zn fyzz 22 2.948252 1 Zn py
10 1.761057 1 Zn py 16 1.751439 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.489015D+01
MO Center= 3.0D-02, 1.6D-01, 5.4D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073748 1 Zn pz 72 -4.078858 1 Zn fxxz
77 -4.083251 1 Zn fyyz 79 -4.083220 1 Zn fzzz
62 -3.744944 1 Zn fxxz 67 -3.743241 1 Zn fyyz
69 -3.743279 1 Zn fzzz 23 2.948569 1 Zn pz
11 1.761106 1 Zn pz 17 1.751633 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.503234D+01
MO Center= 3.1D-02, 1.6D-01, 4.4D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.265056 1 Zn px 70 -4.236080 1 Zn fxxx
73 -4.187274 1 Zn fxyy 75 -4.187255 1 Zn fxzz
60 -3.752738 1 Zn fxxx 63 -3.768575 1 Zn fxyy
65 -3.768624 1 Zn fxzz 21 3.087173 1 Zn px
15 1.870096 1 Zn px 9 1.776065 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134641D+01
MO Center= 3.0D-02, 1.6D-01, 1.7D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.349574 1 Zn dyy 47 -11.241117 1 Zn dzz
33 -8.636342 1 Zn dyy 35 8.547915 1 Zn dzz
95 -7.327006 1 Zn gxxzz 100 7.332469 1 Zn gyyyy
93 7.265940 1 Zn gxxyy 104 -7.260659 1 Zn gzzzz
110 -5.419611 1 Zn gxxzz 115 5.427283 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134642D+01
MO Center= 3.0D-02, 1.6D-01, -3.1D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591418 1 Zn dyz 34 -17.184810 1 Zn dyz
94 14.593415 1 Zn gxxyz 101 14.593583 1 Zn gyyyz
103 14.593612 1 Zn gyzzz 109 10.799003 1 Zn gxxyz
116 10.798874 1 Zn gyyyz 118 10.798851 1 Zn gyzzz
40 -9.562456 1 Zn dyz 52 0.297490 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136512D+01
MO Center= 3.0D-02, 1.6D-01, -6.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581781 1 Zn dxy 31 -17.238212 1 Zn dxy
91 14.592965 1 Zn gxxxy 96 14.595924 1 Zn gxyyy
98 14.595933 1 Zn gxyzz 106 10.828612 1 Zn gxxxy
111 10.824541 1 Zn gxyyy 113 10.824530 1 Zn gxyzz
37 -9.515644 1 Zn dxy 49 0.348610 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136696D+01
MO Center= 3.0D-02, 1.6D-01, 6.2D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582457 1 Zn dxz 32 -17.238716 1 Zn dxz
92 14.593403 1 Zn gxxxz 97 14.596381 1 Zn gxyyz
99 14.596390 1 Zn gxzzz 107 10.828922 1 Zn gxxxz
112 10.824840 1 Zn gxyyz 114 10.824828 1 Zn gxzzz
38 -9.515963 1 Zn dxz 50 0.348595 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140539D+01
MO Center= 3.0D-02, 1.6D-01, -1.3D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027563 1 Zn dxx 30 -10.010394 1 Zn dxx
102 -8.468741 1 Zn gyyzz 90 8.406855 1 Zn gxxxx
47 -6.595066 1 Zn dzz 45 -6.411459 1 Zn dyy
117 -6.345936 1 Zn gyyzz 105 6.268924 1 Zn gxxxx
36 -5.434383 1 Zn dxx 35 5.120733 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674248D+01
MO Center= 3.0D-02, 1.6D-01, -1.2D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.979034 1 Zn gxxyy 110 27.980751 1 Zn gxxzz
117 27.973274 1 Zn gyyzz 30 -21.148733 1 Zn dxx
33 -21.147263 1 Zn dyy 35 -21.149979 1 Zn dzz
93 20.627508 1 Zn gxxyy 95 20.629801 1 Zn gxxzz
102 20.625045 1 Zn gyyzz 6 17.224860 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430780D+01
MO Center= 3.0D-02, 1.6D-01, -3.7D-12, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955681 1 Zn s 30 -26.475284 1 Zn dxx
33 -26.405869 1 Zn dyy 35 -26.405790 1 Zn dzz
108 25.683480 1 Zn gxxyy 110 25.683431 1 Zn gxxzz
117 25.655792 1 Zn gyyzz 3 20.808481 1 Zn s
6 20.211532 1 Zn s 5 -15.780260 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942690D+02
MO Center= -1.4D+00, 1.6D-01, 1.3D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.766671 2 S s 122 -1.574670 2 S s
120 -1.407871 2 S s 124 1.059622 2 S s
125 0.845046 2 S s 158 -0.824266 3 S s
123 0.775984 2 S s 159 0.733893 3 S s
157 0.656977 3 S s 145 -0.532727 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943444D+02
MO Center= 1.4D+00, 1.5D-01, -2.4D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.767118 3 S s 159 -1.577148 3 S s
157 -1.407973 3 S s 162 1.085985 3 S s
161 1.044924 3 S s 121 0.824853 2 S s
160 0.764570 3 S s 122 -0.736946 2 S s
120 -0.657097 2 S s 125 0.644622 2 S s
Line search:
step= 1.00 grad=-2.0D-03 hess= 1.1D-03 energy= -2575.577695 mode=downhill
new step= 0.86 predicted energy= -2575.577717
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Zn 30.0000 0.02990418 0.14924566 0.00000000
2 S 16.0000 -2.22343932 0.17221380 0.00000000
3 S 16.0000 2.19353514 0.15273409 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 260.7851055776
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.7911498950 18.2860017043 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.54D-06 2.51D-06 2.51D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5776799198 1.27D-02 1.71D-03 65727.1
2 -2575.5777255775 9.84D-04 3.62D-04 65824.6
3 -2575.5777262907 3.21D-04 1.21D-04 65907.6
Total DFT energy = -2575.577726290726
One electron energy = -4087.956438744624
Coulomb energy = 1373.876750387049
Exchange-Corr. energy = -122.283143510796
Nuclear repulsion energy = 260.785105577644
Numeric. integr. density = 60.999999956477
Total iterative time = 193.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475179D+02
MO Center= 3.0D-02, 1.5D-01, -1.7D-14, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914998D+01
MO Center= -2.2D+00, 1.7D-01, 1.7D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654167 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910120D+01
MO Center= 2.2D+00, 1.5D-01, -4.1D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654160 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246592D+01
MO Center= 3.0D-02, 1.5D-01, -1.3D-11, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986445 1 Zn s 3 -0.045047 1 Zn s
4 0.033501 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744339D+01
MO Center= 3.0D-02, 1.5D-01, 1.5D-10, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998884 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744320D+01
MO Center= 3.0D-02, 1.5D-01, -1.4D-10, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998892 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744173D+01
MO Center= 3.0D-02, 1.5D-01, -2.5D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998861 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.230051D+00
MO Center= -2.2D+00, 1.7D-01, 8.7D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588982 2 S s 122 0.522368 2 S s
121 -0.320717 2 S s 120 -0.119653 2 S s
124 0.026796 2 S s
Vector 9 Occ=1.000000D+00 E=-8.182930D+00
MO Center= 2.2D+00, 1.5D-01, -3.2D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590243 3 S s 159 0.521340 3 S s
158 -0.320578 3 S s 157 -0.119612 3 S s
161 0.026762 3 S s
Vector 10 Occ=1.000000D+00 E=-6.198842D+00
MO Center= -2.2D+00, 1.7D-01, -7.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.706868 2 S py 127 0.378456 2 S py
137 0.059674 2 S py
Vector 11 Occ=1.000000D+00 E=-6.192736D+00
MO Center= -2.2D+00, 1.7D-01, 1.2D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707043 2 S pz 128 0.378574 2 S pz
138 0.059203 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.184873D+00
MO Center= -2.2D+00, 1.7D-01, -1.0D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707008 2 S px 126 0.378462 2 S px
136 0.060075 2 S px
Vector 13 Occ=1.000000D+00 E=-6.143104D+00
MO Center= 2.2D+00, 1.5D-01, 1.8D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707395 3 S pz 165 0.378392 3 S pz
175 0.058857 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.141558D+00
MO Center= 2.2D+00, 1.5D-01, -1.1D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707205 3 S px 163 0.378165 3 S px
173 0.060552 3 S px
Vector 15 Occ=1.000000D+00 E=-6.139532D+00
MO Center= 2.2D+00, 1.5D-01, -3.8D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707913 3 S py 164 0.377506 3 S py
174 0.059462 3 S py
Vector 16 Occ=1.000000D+00 E=-5.099587D+00
MO Center= 2.9D-02, 1.5D-01, -3.2D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622064 1 Zn s 4 0.315065 1 Zn s
5 -0.146020 1 Zn s 30 0.145905 1 Zn dxx
33 0.145992 1 Zn dyy 35 0.145758 1 Zn dzz
6 0.087481 1 Zn s 48 0.069406 1 Zn dxx
51 0.069109 1 Zn dyy 53 0.069112 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.490976D+00
MO Center= 2.9D-02, 1.5D-01, 2.1D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984751 1 Zn py 19 -0.026557 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.490238D+00
MO Center= 3.0D-02, 1.5D-01, -2.0D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984895 1 Zn pz 20 -0.026607 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.488667D+00
MO Center= 3.0D-02, 1.5D-01, -2.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985614 1 Zn px 18 -0.028102 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.716901D-01
MO Center= -2.0D+00, 1.7D-01, 6.5D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.717045 2 S s 123 -0.362394 2 S s
125 0.276508 2 S s 122 -0.221165 2 S s
30 0.130359 1 Zn dxx 121 0.102681 2 S s
154 0.064365 2 S dyy 33 -0.058340 1 Zn dyy
35 -0.058568 1 Zn dzz 139 0.054470 2 S px
Vector 21 Occ=1.000000D+00 E=-8.942613D-01
MO Center= 1.8D+00, 1.5D-01, -2.8D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.654554 3 S s 160 -0.339786 3 S s
162 0.296900 3 S s 30 0.220615 1 Zn dxx
159 -0.213104 3 S s 33 -0.106573 1 Zn dyy
35 -0.103190 1 Zn dzz 124 -0.099252 2 S s
158 0.098344 3 S s 188 0.069247 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.712898D-01
MO Center= 2.7D-02, 1.5D-01, 1.6D-08, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631577 1 Zn dxz 50 0.221757 1 Zn dxz
141 -0.041417 2 S pz 178 0.035296 3 S pz
44 0.033455 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.704321D-01
MO Center= 2.1D-02, 1.5D-01, -2.0D-08, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631777 1 Zn dxy 49 0.224378 1 Zn dxy
140 -0.046249 2 S py 43 0.033843 1 Zn dxy
177 0.026353 3 S py
Vector 24 Occ=1.000000D+00 E=-7.686400D-01
MO Center= 3.2D-02, 1.5D-01, 4.7D-09, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.882456 1 Zn dyy 35 -0.762219 1 Zn dzz
30 -0.114454 1 Zn dxx 51 0.110852 1 Zn dyy
53 -0.091855 1 Zn dzz 161 0.027896 3 S s
Vector 25 Occ=1.000000D+00 E=-7.685500D-01
MO Center= 3.0D-02, 1.5D-01, -3.5D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658904 1 Zn dyz 52 0.204371 1 Zn dyz
46 0.035402 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.635162D-01
MO Center= 1.3D-01, 1.5D-01, -7.2D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872464 1 Zn dxx 35 -0.560314 1 Zn dzz
33 -0.343979 1 Zn dyy 161 -0.204567 3 S s
124 -0.118631 2 S s 48 0.103913 1 Zn dxx
160 0.099824 3 S s 53 -0.084226 1 Zn dzz
139 0.081325 2 S px 159 0.064631 3 S s
Vector 27 Occ=1.000000D+00 E=-5.843724D-01
MO Center= -1.2D+00, 1.6D-01, -1.9D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.441886 2 S px 4 -0.334855 1 Zn s
136 0.219051 2 S px 125 -0.190490 2 S s
3 -0.162283 1 Zn s 35 0.160659 1 Zn dzz
33 0.151948 1 Zn dyy 129 -0.152128 2 S px
162 -0.144808 3 S s 176 -0.140598 3 S px
Vector 28 Occ=1.000000D+00 E=-5.630196D-01
MO Center= -2.1D+00, 1.7D-01, 7.7D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.632329 2 S py 137 0.305571 2 S py
143 0.249583 2 S py 130 -0.207844 2 S py
31 0.187652 1 Zn dxy 127 -0.109202 2 S py
134 -0.076851 2 S py 152 0.054945 2 S dxy
16 0.035505 1 Zn py 55 -0.033525 1 Zn dxy
Vector 29 Occ=1.000000D+00 E=-5.484097D-01
MO Center= -2.1D+00, 1.7D-01, -1.1D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.622670 2 S pz 138 0.302543 2 S pz
144 0.259434 2 S pz 131 -0.205455 2 S pz
32 0.164929 1 Zn dxz 128 -0.108116 2 S pz
135 -0.079082 2 S pz 178 0.055231 3 S pz
153 0.052922 2 S dxz 181 0.040522 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.306226D-01
MO Center= 1.1D+00, 1.6D-01, 4.8D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.453175 3 S px 139 0.286065 2 S px
173 0.235026 3 S px 179 0.171674 3 S px
166 -0.161559 3 S px 4 0.150350 1 Zn s
162 0.144505 3 S s 136 0.140155 2 S px
161 0.135663 3 S s 15 -0.114873 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.878214D-01
MO Center= 2.0D+00, 1.5D-01, 1.9D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.594147 3 S pz 175 0.291021 3 S pz
181 0.286224 3 S pz 32 -0.207408 1 Zn dxz
168 -0.198400 3 S pz 165 -0.104812 3 S pz
172 -0.079402 3 S pz 141 -0.078261 2 S pz
17 0.054609 1 Zn pz 190 -0.049336 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.916893D-01
MO Center= 2.0D+00, 1.5D-01, -2.9D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.554323 3 S py 180 0.330168 3 S py
174 0.267628 3 S py 167 -0.186556 3 S py
31 -0.182002 1 Zn dxy 164 -0.098937 3 S py
16 0.085799 1 Zn py 171 -0.082898 3 S py
19 0.075314 1 Zn py 140 -0.050492 2 S py
Vector 33 Occ=0.000000D+00 E=-2.631393D-01
MO Center= -7.7D-02, 1.4D-01, -1.1D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.472263 1 Zn s 139 0.324113 2 S px
176 -0.320641 3 S px 7 -0.314336 1 Zn s
30 -0.278132 1 Zn dxx 142 0.231638 2 S px
124 0.228299 2 S s 179 -0.202986 3 S px
161 0.190207 3 S s 173 -0.157197 3 S px
Vector 34 Occ=0.000000D+00 E=-2.106257D-01
MO Center= -1.5D-02, 1.5D-01, -1.1D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.586380 1 Zn pz 17 0.391273 1 Zn pz
20 0.328602 1 Zn pz 178 -0.194861 3 S pz
141 -0.175515 2 S pz 181 -0.163722 3 S pz
153 0.161225 2 S dxz 144 -0.158956 2 S pz
190 -0.129914 3 S dxz 175 -0.092367 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.102214D-01
MO Center= 2.0D-02, 1.7D-01, 1.1D-06, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.588439 1 Zn py 16 0.389746 1 Zn py
19 0.326415 1 Zn py 177 -0.224586 3 S py
180 -0.195498 3 S py 140 -0.174646 2 S py
152 0.169600 2 S dxy 143 -0.163660 2 S py
189 -0.112697 3 S dxy 174 -0.104670 3 S py
Vector 36 Occ=0.000000D+00 E=-1.296916D-01
MO Center= -1.4D+00, 1.6D-01, 2.0D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.433089 2 S s 7 -1.067995 1 Zn s
8 0.790708 1 Zn s 4 0.594882 1 Zn s
133 0.416364 2 S px 142 0.356604 2 S px
169 0.331698 3 S s 24 0.266670 1 Zn px
5 0.251079 1 Zn s 124 -0.217863 2 S s
Vector 37 Occ=0.000000D+00 E=-1.168845D-01
MO Center= 8.8D-01, 1.5D-01, 2.0D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.542265 1 Zn px 169 0.461303 3 S s
8 0.414439 1 Zn s 162 -0.379372 3 S s
24 0.348673 1 Zn px 7 -0.248010 1 Zn s
161 -0.227859 3 S s 4 0.222554 1 Zn s
125 0.217892 2 S s 124 0.216320 2 S s
Vector 38 Occ=0.000000D+00 E=-9.025927D-02
MO Center= -8.5D-01, 1.6D-01, -7.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.782517 1 Zn py 134 0.528341 2 S py
25 -0.322158 1 Zn py 16 -0.187494 1 Zn py
152 -0.166017 2 S dxy 19 -0.155092 1 Zn py
171 0.142303 3 S py 140 -0.123199 2 S py
55 0.105469 1 Zn dxy 189 0.083539 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.973912D-02
MO Center= -6.6D-01, 1.6D-01, 7.1D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.801642 1 Zn pz 135 0.490223 2 S pz
26 -0.340736 1 Zn pz 17 -0.185879 1 Zn pz
172 0.174325 3 S pz 20 -0.153944 1 Zn pz
153 -0.151647 2 S dxz 141 -0.116856 2 S pz
190 0.098162 3 S dxz 56 0.074430 1 Zn dxz
Vector 40 Occ=0.000000D+00 E=-7.254631D-02
MO Center= -1.4D+00, 1.7D-01, 1.9D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.699681 2 S px 132 1.517239 2 S s
169 -1.450255 3 S s 24 1.241588 1 Zn px
7 0.617893 1 Zn s 8 -0.524609 1 Zn s
179 0.488151 3 S px 59 -0.397037 1 Zn dzz
57 -0.341639 1 Zn dyy 170 -0.335160 3 S px
Vector 41 Occ=0.000000D+00 E=-5.937563D-02
MO Center= 2.3D-01, 1.6D-01, 3.1D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.241752 2 S pz 172 -0.983815 3 S pz
144 -0.309460 2 S pz 29 -0.292460 1 Zn pz
181 0.278905 3 S pz 56 0.195427 1 Zn dxz
141 -0.150227 2 S pz 178 0.143091 3 S pz
153 -0.093977 2 S dxz 138 -0.086573 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.855886D-02
MO Center= 2.4D-01, 1.2D-01, -2.1D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.281629 2 S py 171 -0.913037 3 S py
28 -0.400667 1 Zn py 132 -0.351905 2 S s
169 0.328365 3 S s 143 -0.303525 2 S py
24 -0.291298 1 Zn px 180 0.289182 3 S py
55 0.200297 1 Zn dxy 170 -0.184397 3 S px
Vector 43 Occ=0.000000D+00 E=-5.618443D-02
MO Center= 1.6D+00, 2.1D-01, 1.7D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.169578 2 S s 169 -4.839446 3 S s
24 4.148588 1 Zn px 170 2.548616 3 S px
133 1.700322 2 S px 142 0.803702 2 S px
27 0.572938 1 Zn px 7 0.501689 1 Zn s
8 -0.443388 1 Zn s 15 0.360829 1 Zn px
Vector 44 Occ=0.000000D+00 E=-4.236454D-02
MO Center= -1.0D-01, 1.5D-01, 5.6D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.664247 1 Zn dyz 155 0.364866 2 S dyz
192 0.203375 3 S dyz 52 -0.167327 1 Zn dyz
40 -0.146102 1 Zn dyz 34 -0.115569 1 Zn dyz
149 0.088182 2 S dyz 116 -0.054014 1 Zn gyyyz
118 -0.054059 1 Zn gyzzz 186 0.054064 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.185084D-02
MO Center= -1.2D-01, 1.5D-01, -1.4D-07, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.855809 1 Zn dyy 59 -0.799053 1 Zn dzz
132 -0.700840 2 S s 169 0.507077 3 S s
24 -0.450871 1 Zn px 133 -0.287774 2 S px
170 -0.239537 3 S px 156 -0.187251 2 S dzz
154 0.176131 2 S dyy 27 -0.102543 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.474252D-02
MO Center= -6.3D-01, 1.1D-01, 2.7D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.362371 1 Zn s 8 -3.533773 1 Zn s
169 1.874219 3 S s 54 -1.598248 1 Zn dxx
59 -1.146112 1 Zn dzz 57 -1.119627 1 Zn dyy
133 -0.990538 2 S px 132 0.916928 2 S s
142 0.727227 2 S px 179 -0.711842 3 S px
Vector 47 Occ=0.000000D+00 E=-2.127739D-02
MO Center= 6.3D-01, 1.3D-01, 3.1D-07, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.352998 3 S s 27 2.318698 1 Zn px
132 2.105567 2 S s 7 -1.333307 1 Zn s
125 -1.064667 2 S s 170 -0.734478 3 S px
8 0.689509 1 Zn s 162 0.672438 3 S s
54 0.471821 1 Zn dxx 179 0.375130 3 S px
Vector 48 Occ=0.000000D+00 E=-1.993842D-02
MO Center= 2.7D-01, 1.4D-01, -4.8D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.988129 3 S pz 29 -1.625746 1 Zn pz
135 1.527182 2 S pz 181 -0.660615 3 S pz
26 -0.514017 1 Zn pz 144 -0.290763 2 S pz
56 0.223389 1 Zn dxz 153 -0.168721 2 S dxz
178 -0.128643 3 S pz 141 -0.095221 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.881011D-02
MO Center= 4.0D-01, 2.2D-01, 4.2D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.074527 3 S py 28 -1.604616 1 Zn py
134 1.423203 2 S py 180 -0.754936 3 S py
25 -0.498914 1 Zn py 55 0.290710 1 Zn dxy
143 -0.227562 2 S py 152 -0.187422 2 S dxy
177 -0.144745 3 S py 169 0.130761 3 S s
Vector 50 Occ=0.000000D+00 E=-2.063473D-03
MO Center= 5.7D-02, 1.1D-01, -2.1D-06, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.252549 1 Zn dxy 143 0.828004 2 S py
180 -0.809740 3 S py 134 -0.574912 2 S py
152 -0.486281 2 S dxy 169 0.352062 3 S s
189 -0.319341 3 S dxy 132 -0.281494 2 S s
24 -0.267010 1 Zn px 25 0.256375 1 Zn py
Vector 51 Occ=0.000000D+00 E=-1.694292D-03
MO Center= 3.9D-02, 1.5D-01, 2.1D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.262800 1 Zn dxz 144 0.825661 2 S pz
181 -0.828539 3 S pz 135 -0.485662 2 S pz
153 -0.464139 2 S dxz 190 -0.362115 3 S dxz
32 -0.194615 1 Zn dxz 147 -0.150347 2 S dxz
29 0.147435 1 Zn pz 26 0.134849 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.137212D-02
MO Center= -1.7D-01, 8.4D-02, -5.5D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 19.931081 1 Zn s 169 -10.462936 3 S s
132 -6.335447 2 S s 170 3.866290 3 S px
133 -3.693123 2 S px 24 1.658361 1 Zn px
8 -1.605635 1 Zn s 57 -0.954747 1 Zn dyy
59 -0.929373 1 Zn dzz 179 0.854337 3 S px
Vector 53 Occ=0.000000D+00 E= 3.573985D-02
MO Center= 4.4D-01, 1.4D-01, -7.4D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.809008 2 S s 7 -5.895505 1 Zn s
24 4.961563 1 Zn px 169 -2.970285 3 S s
142 1.869000 2 S px 179 1.623417 3 S px
27 1.417364 1 Zn px 170 -1.424071 3 S px
125 1.074338 2 S s 15 0.951098 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.690368D-02
MO Center= 4.9D-02, 2.4D-01, 4.8D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.678702 1 Zn py 16 -0.911428 1 Zn py
7 0.794046 1 Zn s 171 -0.765795 3 S py
19 -0.743048 1 Zn py 134 -0.652222 2 S py
28 -0.613624 1 Zn py 132 -0.390126 2 S s
169 -0.325750 3 S s 13 -0.304454 1 Zn py
Vector 55 Occ=0.000000D+00 E= 4.833735D-02
MO Center= 5.4D-02, 1.5D-01, -3.9D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684035 1 Zn pz 17 -0.910404 1 Zn pz
172 -0.752789 3 S pz 20 -0.741843 1 Zn pz
135 -0.676066 2 S pz 29 -0.604859 1 Zn pz
14 -0.304347 1 Zn pz 89 0.278408 1 Zn fzzz
87 0.275865 1 Zn fyyz 82 0.235703 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.413549D-02
MO Center= -1.7D+00, 1.7D-01, -4.0D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.271939 1 Zn px 169 -14.650345 3 S s
132 13.876979 2 S s 133 5.502370 2 S px
170 4.332895 3 S px 7 2.788857 1 Zn s
162 -1.434590 3 S s 179 1.290477 3 S px
59 -1.001405 1 Zn dzz 125 -0.978918 2 S s
Vector 57 Occ=0.000000D+00 E= 9.892448D-02
MO Center= 1.8D+00, 1.6D-01, -7.0D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -7.169410 3 S s 24 6.772788 1 Zn px
132 5.535145 2 S s 170 3.958047 3 S px
7 -2.654770 1 Zn s 162 2.452906 3 S s
57 2.287706 1 Zn dyy 59 2.291627 1 Zn dzz
125 2.255159 2 S s 142 2.069590 2 S px
Vector 58 Occ=0.000000D+00 E= 1.321119D-01
MO Center= -1.7D+00, 1.7D-01, 7.8D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.456567 2 S dyz 58 -0.497154 1 Zn dyz
192 -0.417377 3 S dyz 149 0.334444 2 S dyz
84 -0.123164 1 Zn fxyz 186 -0.088770 3 S dyz
40 0.035787 1 Zn dyz 52 0.035411 1 Zn dyz
34 0.025435 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.326680D-01
MO Center= -1.7D+00, 1.7D-01, -8.9D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.745996 2 S dyy 156 -0.711347 2 S dzz
7 0.534367 1 Zn s 57 -0.419844 1 Zn dyy
142 -0.241113 2 S px 169 -0.238209 3 S s
162 -0.234950 3 S s 193 0.217994 3 S dzz
179 0.214528 3 S px 4 -0.195465 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.583172D-01
MO Center= -1.8D+00, 1.9D-01, 1.2D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.765685 2 S py 134 -2.457243 2 S py
140 -0.817910 2 S py 180 -0.784145 3 S py
28 0.486344 1 Zn py 152 -0.393626 2 S dxy
171 0.367387 3 S py 177 0.324831 3 S py
49 0.145122 1 Zn dxy 25 0.141787 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.613800D-01
MO Center= -1.5D+00, 1.7D-01, -1.2D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.664881 2 S pz 135 -2.298219 2 S pz
181 -1.142079 3 S pz 141 -0.797797 2 S pz
172 0.700326 3 S pz 178 0.405064 3 S pz
29 0.372356 1 Zn pz 153 -0.340856 2 S dxz
50 0.146711 1 Zn dxz 138 -0.126073 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.753937D-01
MO Center= -5.2D-01, 1.8D-01, -3.7D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.721462 1 Zn s 54 -7.906145 1 Zn dxx
57 -3.920993 1 Zn dyy 59 -3.907039 1 Zn dzz
142 3.737409 2 S px 162 3.079862 3 S s
179 -3.087437 3 S px 8 -3.044019 1 Zn s
132 2.578026 2 S s 125 2.493482 2 S s
Vector 63 Occ=0.000000D+00 E= 1.928943D-01
MO Center= 1.3D+00, 1.6D-01, 1.6D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.600817 3 S pz 172 2.421383 3 S pz
135 1.223003 2 S pz 144 -0.941772 2 S pz
29 -0.843264 1 Zn pz 178 0.735258 3 S pz
190 -0.632050 3 S dxz 153 0.599264 2 S dxz
141 0.256761 2 S pz 56 0.241455 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.991367D-01
MO Center= 1.6D+00, 1.4D-01, -1.1D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.733746 3 S py 171 -2.441714 3 S py
134 -0.901288 2 S py 177 -0.795044 3 S py
28 0.773747 1 Zn py 189 0.615500 3 S dxy
152 -0.599419 2 S dxy 143 0.534554 2 S py
55 -0.389248 1 Zn dxy 7 0.207612 1 Zn s
Vector 65 Occ=0.000000D+00 E= 2.255143D-01
MO Center= 1.8D+00, 1.5D-01, 1.0D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.490140 3 S dyz 58 -0.663897 1 Zn dyz
155 0.387769 2 S dyz 186 0.329533 3 S dyz
84 0.098882 1 Zn fxyz 149 0.096629 2 S dyz
52 0.075870 1 Zn dyz 40 0.049886 1 Zn dyz
172 0.036468 3 S pz 144 -0.034359 2 S pz
Vector 66 Occ=0.000000D+00 E= 2.294673D-01
MO Center= 1.8D+00, 1.5D-01, 3.8D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.538623 3 S s 24 -1.228412 1 Zn px
7 -0.989998 1 Zn s 132 -0.845743 2 S s
193 -0.762511 3 S dzz 191 0.719797 3 S dyy
179 -0.591322 3 S px 59 0.549478 1 Zn dzz
142 -0.360032 2 S px 27 -0.208503 1 Zn px
Vector 67 Occ=0.000000D+00 E= 2.401103D-01
MO Center= 5.3D-01, 1.2D-01, -3.6D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -14.918078 3 S s 24 14.604778 1 Zn px
132 11.650350 2 S s 179 4.328409 3 S px
142 3.403398 2 S px 162 -1.970727 3 S s
7 1.891933 1 Zn s 170 1.749532 3 S px
27 1.660796 1 Zn px 54 1.224709 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.568919D-01
MO Center= -1.9D-01, 1.6D-01, 7.7D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.694306 2 S pz 181 1.439849 3 S pz
172 -1.269012 3 S pz 135 -1.244115 2 S pz
153 0.998317 2 S dxz 190 -0.740920 3 S dxz
56 0.558469 1 Zn dxz 29 0.477958 1 Zn pz
17 -0.473592 1 Zn pz 178 -0.463019 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.569193D-01
MO Center= -2.5D-01, 1.6D-01, -6.6D-07, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.769514 2 S py 180 1.376894 3 S py
171 -1.276319 3 S py 134 -1.259972 2 S py
152 1.030587 2 S dxy 55 0.827193 1 Zn dxy
7 -0.775203 1 Zn s 189 -0.656522 3 S dxy
132 0.629997 2 S s 177 -0.495368 3 S py
Vector 70 Occ=0.000000D+00 E= 2.781115D-01
MO Center= -5.2D-01, 1.6D-01, 1.4D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 16.932842 1 Zn s 169 -9.546508 3 S s
125 5.079951 2 S s 24 4.803873 1 Zn px
132 -3.941277 2 S s 170 3.952290 3 S px
57 -2.510810 1 Zn dyy 59 -2.507414 1 Zn dzz
124 -1.695709 2 S s 133 -1.481339 2 S px
Vector 71 Occ=0.000000D+00 E= 3.038371D-01
MO Center= 4.9D-01, 1.2D-01, 1.4D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -9.215982 1 Zn px 132 -8.953983 2 S s
7 8.610604 1 Zn s 162 6.137505 3 S s
125 -4.900871 2 S s 133 -3.188041 2 S px
169 2.084196 3 S s 161 -1.951632 3 S s
188 -1.592233 3 S dxx 57 -1.470230 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.685916D-01
MO Center= 4.0D-01, 1.5D-01, -1.9D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.671548 1 Zn dxz 181 -1.826374 3 S pz
144 1.465861 2 S pz 50 -1.229345 1 Zn dxz
190 1.094181 3 S dxz 153 0.823290 2 S dxz
172 0.620858 3 S pz 32 0.565339 1 Zn dxz
135 -0.428268 2 S pz 38 -0.334609 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.719842D-01
MO Center= 5.9D-01, 1.8D-01, 1.7D-06, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.610849 1 Zn dxy 180 -1.839850 3 S py
143 1.388216 2 S py 49 -1.248361 1 Zn dxy
189 1.153105 3 S dxy 152 0.736193 2 S dxy
24 0.691224 1 Zn px 171 0.637844 3 S py
31 0.578134 1 Zn dxy 169 -0.560628 3 S s
Vector 74 Occ=0.000000D+00 E= 3.896859D-01
MO Center= -1.5D-01, 1.6D-01, 8.0D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.435431 1 Zn dxx 4 2.534464 1 Zn s
5 2.374890 1 Zn s 169 -2.262305 3 S s
132 -1.707477 2 S s 57 1.634169 1 Zn dyy
59 1.611872 1 Zn dzz 170 1.290703 3 S px
133 -1.235229 2 S px 162 -1.054064 3 S s
Vector 75 Occ=0.000000D+00 E= 5.022213D-01
MO Center= 3.0D-02, 1.5D-01, 5.4D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709786 1 Zn dyz 58 -1.547349 1 Zn dyz
34 -1.363315 1 Zn dyz 40 0.659027 1 Zn dyz
109 0.275743 1 Zn gxxyz 116 0.275361 1 Zn gyyyz
118 0.274989 1 Zn gyzzz 46 -0.218600 1 Zn dyz
155 0.027657 2 S dyz 103 0.025125 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.023611D-01
MO Center= 3.0D-02, 1.5D-01, -1.2D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.369633 1 Zn dyy 53 -1.339719 1 Zn dzz
57 -0.811680 1 Zn dyy 59 0.735823 1 Zn dzz
35 0.697857 1 Zn dzz 33 -0.665078 1 Zn dyy
41 -0.338479 1 Zn dzz 39 0.320353 1 Zn dyy
162 -0.200228 3 S s 108 0.144510 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.374690D-01
MO Center= -1.0D+00, 1.5D-01, -2.8D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.164302 2 S s 162 11.148546 3 S s
54 -8.485094 1 Zn dxx 4 5.675685 1 Zn s
142 4.947398 2 S px 5 4.231896 1 Zn s
124 -2.946064 2 S s 179 -2.828112 3 S px
133 -2.089328 2 S px 161 -2.016630 3 S s
Vector 78 Occ=0.000000D+00 E= 5.603270D-01
MO Center= 9.9D-01, 1.3D-01, -4.5D-08, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.013942 3 S s 4 4.425562 1 Zn s
5 4.175986 1 Zn s 7 -3.819793 1 Zn s
179 -3.768824 3 S px 57 2.860227 1 Zn dyy
59 2.863899 1 Zn dzz 15 -2.762675 1 Zn px
24 -2.187973 1 Zn px 18 -2.132195 1 Zn px
Vector 79 Occ=0.000000D+00 E= 6.072003D-01
MO Center= 1.1D-01, 1.8D-01, 1.7D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.791888 1 Zn dxy 31 -1.293037 1 Zn dxy
55 -1.230184 1 Zn dxy 189 0.824685 3 S dxy
37 0.624457 1 Zn dxy 152 0.621516 2 S dxy
125 0.358378 2 S s 7 0.333028 1 Zn s
54 -0.330793 1 Zn dxx 111 0.261560 1 Zn gxyyy
Vector 80 Occ=0.000000D+00 E= 6.088835D-01
MO Center= 8.8D-02, 1.5D-01, -1.6D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.804401 1 Zn dxz 32 -1.297341 1 Zn dxz
56 -1.253931 1 Zn dxz 190 0.797445 3 S dxz
153 0.630968 2 S dxz 38 0.625634 1 Zn dxz
112 0.262669 1 Zn gxyyz 114 0.262137 1 Zn gxzzz
107 0.251971 1 Zn gxxxz 172 0.236530 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.268459D-01
MO Center= 3.1D-01, 1.6D-01, -1.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.347571 1 Zn s 54 -12.319339 1 Zn dxx
162 9.817274 3 S s 5 -8.031013 1 Zn s
57 -7.456647 1 Zn dyy 59 -7.460951 1 Zn dzz
125 6.461405 2 S s 4 -6.220652 1 Zn s
179 -3.675078 3 S px 3 -3.233472 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.515177D-01
MO Center= 3.0D-02, 1.5D-01, -7.0D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.566190 1 Zn fxxy 16 1.552272 1 Zn py
25 -1.390651 1 Zn py 86 -1.386848 1 Zn fyyy
88 -1.382584 1 Zn fyzz 19 0.972370 1 Zn py
13 0.877962 1 Zn py 171 0.389989 3 S py
134 0.356828 2 S py 22 -0.353358 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.554487D-01
MO Center= 2.9D-02, 1.5D-01, 6.7D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.566772 1 Zn fxxz 17 1.551525 1 Zn pz
26 -1.387675 1 Zn pz 87 -1.388434 1 Zn fyyz
89 -1.383542 1 Zn fzzz 20 0.971244 1 Zn pz
14 0.877478 1 Zn pz 172 0.388129 3 S pz
135 0.357014 2 S pz 23 -0.353303 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.100154D-01
MO Center= 9.6D-02, 1.5D-01, -3.8D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.488390 1 Zn px 169 -7.409221 3 S s
132 5.941089 2 S s 170 2.302458 3 S px
15 -1.986896 1 Zn px 125 1.767328 2 S s
133 1.738108 2 S px 80 1.691260 1 Zn fxxx
83 1.659609 1 Zn fxyy 85 1.653418 1 Zn fxzz
Vector 85 Occ=0.000000D+00 E= 9.810115D-01
MO Center= 3.8D-02, 1.4D-01, -5.3D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.819989 1 Zn s 5 4.253773 1 Zn s
54 3.413721 1 Zn dxx 132 -3.023453 2 S s
7 2.666742 1 Zn s 162 2.480114 3 S s
48 -2.437111 1 Zn dxx 125 2.412784 2 S s
169 -1.894604 3 S s 57 1.818515 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.263546D+00
MO Center= -5.6D-01, 1.6D-01, 1.7D-08, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.867450 2 S s 162 -6.234856 3 S s
151 -3.122898 2 S dxx 24 3.102034 1 Zn px
154 -3.096790 2 S dyy 156 -3.089596 2 S dzz
191 2.227884 3 S dyy 193 2.231919 3 S dzz
188 2.160914 3 S dxx 7 1.256486 1 Zn s
Vector 87 Occ=0.000000D+00 E= 1.341582D+00
MO Center= -8.2D-01, 1.7D-01, 6.3D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.400682 2 S py 143 -1.324859 2 S py
81 1.277240 1 Zn fxxy 137 -1.254580 2 S py
134 0.888220 2 S py 180 -0.707804 3 S py
177 0.590693 3 S py 174 -0.572425 3 S py
171 0.550242 3 S py 86 -0.505127 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.346087D+00
MO Center= -5.7D-01, 1.6D-01, -6.9D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.317266 1 Zn fxxz 141 1.292163 2 S pz
144 -1.239420 2 S pz 138 -1.161985 2 S pz
135 0.844071 2 S pz 181 -0.822061 3 S pz
178 0.727078 3 S pz 175 -0.688951 3 S pz
172 0.614759 3 S pz 87 -0.540197 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.376794D+00
MO Center= 3.4D-02, 1.5D-01, -1.2D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.950411 1 Zn fxyz 74 -0.273639 1 Zn fxyz
149 0.236907 2 S dyz 186 -0.233319 3 S dyz
64 0.108647 1 Zn fxyz 82 0.040059 1 Zn fxxz
181 -0.039060 3 S pz 178 0.036894 3 S pz
175 -0.034435 3 S pz 87 -0.031168 1 Zn fyyz
Vector 90 Occ=0.000000D+00 E= 1.376848D+00
MO Center= 3.3D-02, 1.5D-01, 3.6D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.987199 1 Zn fxyy 85 -1.962610 1 Zn fxzz
125 0.201753 2 S s 162 0.196381 3 S s
73 -0.137082 1 Zn fxyy 75 0.136485 1 Zn fxzz
7 0.129602 1 Zn s 150 -0.127727 2 S dzz
185 -0.123859 3 S dyy 54 -0.110869 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 1.385103D+00
MO Center= 3.0D-02, 1.5D-01, 1.3D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.458176 1 Zn fyzz 86 -0.822309 1 Zn fyyy
78 -0.166142 1 Zn fyzz 19 0.074357 1 Zn py
16 -0.069048 1 Zn py 68 0.067870 1 Zn fyzz
76 0.055281 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.385105D+00
MO Center= 3.0D-02, 1.5D-01, 1.3D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.448065 1 Zn fyyz 89 -0.832370 1 Zn fzzz
77 -0.167366 1 Zn fyyz 20 0.077596 1 Zn pz
67 0.067603 1 Zn fyyz 17 -0.064586 1 Zn pz
79 0.054054 1 Zn fzzz 84 0.028623 1 Zn fxyz
Vector 93 Occ=0.000000D+00 E= 1.432388D+00
MO Center= 5.2D-01, 1.5D-01, 4.7D-08, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.421093 3 S s 125 11.685211 2 S s
7 6.804489 1 Zn s 54 -6.399961 1 Zn dxx
188 -4.079015 3 S dxx 191 -3.492952 3 S dyy
193 -3.500058 3 S dzz 151 -3.191026 2 S dxx
132 -2.996930 2 S s 154 -2.728584 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.442709D+00
MO Center= 1.7D-01, 1.6D-01, 1.9D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.442685 3 S pz 141 1.343730 2 S pz
175 1.297487 3 S pz 181 1.214668 3 S pz
138 -1.173259 2 S pz 144 -1.064789 2 S pz
172 -0.668098 3 S pz 135 0.558801 2 S pz
82 -0.471365 1 Zn fxxz 50 0.411616 1 Zn dxz
Vector 95 Occ=0.000000D+00 E= 1.445675D+00
MO Center= 2.5D-01, 1.6D-01, -1.6D-07, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.409127 3 S py 174 -1.286600 3 S py
140 -1.278871 2 S py 180 -1.205813 3 S py
137 1.108714 2 S py 143 1.002120 2 S py
162 0.723869 3 S s 81 0.693367 1 Zn fxxy
171 0.668060 3 S py 125 0.586782 2 S s
Vector 96 Occ=0.000000D+00 E= 1.547267D+00
MO Center= -3.4D-01, 1.6D-01, 8.1D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.483258 1 Zn s 5 3.398245 1 Zn s
7 -2.989947 1 Zn s 54 2.412619 1 Zn dxx
169 2.283119 3 S s 57 2.196249 1 Zn dyy
59 2.197140 1 Zn dzz 3 1.883877 1 Zn s
24 -1.889966 1 Zn px 132 -1.614264 2 S s
Vector 97 Occ=0.000000D+00 E= 1.599805D+00
MO Center= 2.0D-01, 1.5D-01, -1.4D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.634940 1 Zn s 5 10.612133 1 Zn s
7 -8.901930 1 Zn s 54 8.357963 1 Zn dxx
57 7.024646 1 Zn dyy 59 7.024276 1 Zn dzz
3 6.633093 1 Zn s 48 5.731957 1 Zn dxx
51 4.918312 1 Zn dyy 53 4.915685 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.601616D+00
MO Center= 4.0D-01, 1.6D-01, 2.0D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.754906 1 Zn fxxz 178 -1.283190 3 S pz
175 1.043607 3 S pz 181 1.010547 3 S pz
141 -0.882033 2 S pz 144 0.750858 2 S pz
138 0.710312 2 S pz 172 -0.661684 3 S pz
89 -0.510123 1 Zn fzzz 135 -0.507820 2 S pz
Vector 99 Occ=0.000000D+00 E= 1.603483D+00
MO Center= 5.5D-01, 1.5D-01, -7.6D-08, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.836309 1 Zn s 5 2.784449 1 Zn s
7 -2.313940 1 Zn s 54 2.144813 1 Zn dxx
57 1.839338 1 Zn dyy 59 1.838546 1 Zn dzz
3 1.727116 1 Zn s 81 1.654000 1 Zn fxxy
48 1.469073 1 Zn dxx 177 -1.320952 3 S py
Vector 100 Occ=0.000000D+00 E= 1.829354D+00
MO Center= -1.6D+00, 1.7D-01, 7.4D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.752175 1 Zn dxx 48 1.544546 1 Zn dxx
162 -1.503768 3 S s 139 -1.217666 2 S px
4 1.139765 1 Zn s 176 1.070822 3 S px
125 -1.054445 2 S s 169 -0.907225 3 S s
148 0.885927 2 S dyy 3 0.806653 1 Zn s
Vector 101 Occ=0.000000D+00 E= 1.831567D+00
MO Center= -2.2D+00, 1.7D-01, -1.4D-09, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.902075 2 S dyz 155 -1.220165 2 S dyz
84 -0.570654 1 Zn fxyz 58 0.146399 1 Zn dyz
186 -0.038453 3 S dyz
Vector 102 Occ=0.000000D+00 E= 1.836283D+00
MO Center= -9.3D-01, 1.7D-01, -7.6D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.428752 1 Zn dxx 48 2.270272 1 Zn dxx
162 -2.056180 3 S s 139 -1.789556 2 S px
176 1.587410 3 S px 4 1.540345 1 Zn s
125 -1.376309 2 S s 169 -1.286027 3 S s
3 1.124973 1 Zn s 136 0.947254 2 S px
Vector 103 Occ=0.000000D+00 E= 1.905863D+00
MO Center= 2.2D+00, 1.5D-01, -1.9D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.906770 3 S dyz 192 -1.219679 3 S dyz
84 0.546516 1 Zn fxyz 58 0.151120 1 Zn dyz
149 0.069290 2 S dyz 155 -0.053010 2 S dyz
40 0.030846 1 Zn dyz 34 -0.029965 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.907461D+00
MO Center= 2.1D+00, 1.5D-01, 6.9D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.958451 3 S dzz 185 0.945764 3 S dyy
191 -0.610014 3 S dyy 193 0.608431 3 S dzz
83 0.373550 1 Zn fxyy 24 0.227296 1 Zn px
169 -0.223972 3 S s 85 -0.171969 1 Zn fxzz
132 0.142247 2 S s 7 0.105838 1 Zn s
Vector 105 Occ=0.000000D+00 E= 1.964033D+00
MO Center= 5.0D-01, 1.5D-01, -7.2D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.959852 1 Zn px 169 -3.965109 3 S s
132 3.738432 2 S s 125 2.489869 2 S s
85 2.119352 1 Zn fxzz 83 2.095428 1 Zn fxyy
176 -2.095918 3 S px 15 -1.398750 1 Zn px
48 -1.358718 1 Zn dxx 188 1.076387 3 S dxx
Vector 106 Occ=0.000000D+00 E= 1.996948D+00
MO Center= -1.9D+00, 1.7D-01, -1.7D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.838231 2 S dxy 152 -1.560781 2 S dxy
81 0.890106 1 Zn fxxy 55 -0.474600 1 Zn dxy
86 -0.362564 1 Zn fyyy 88 -0.363627 1 Zn fyzz
49 -0.340311 1 Zn dxy 143 -0.310692 2 S py
37 -0.296227 1 Zn dxy 31 0.293750 1 Zn dxy
Vector 107 Occ=0.000000D+00 E= 2.005860D+00
MO Center= -1.9D+00, 1.7D-01, -7.7D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.828189 2 S dxz 153 -1.548087 2 S dxz
82 0.907181 1 Zn fxxz 56 -0.452557 1 Zn dxz
87 -0.369861 1 Zn fyyz 89 -0.370872 1 Zn fzzz
50 -0.315013 1 Zn dxz 144 -0.296377 2 S pz
32 0.268873 1 Zn dxz 38 -0.268753 1 Zn dxz
Vector 108 Occ=0.000000D+00 E= 2.059052D+00
MO Center= 1.8D+00, 1.5D-01, 1.0D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.844397 3 S dxz 190 -1.660988 3 S dxz
38 -1.017645 1 Zn dxz 32 0.921543 1 Zn dxz
50 -0.913241 1 Zn dxz 82 -0.619492 1 Zn fxxz
56 -0.475249 1 Zn dxz 153 -0.389776 2 S dxz
181 0.385869 3 S pz 147 0.375964 2 S dxz
Vector 109 Occ=0.000000D+00 E= 2.063681D+00
MO Center= 1.9D+00, 1.5D-01, -8.5D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.849656 3 S dxy 189 -1.663448 3 S dxy
37 -1.074974 1 Zn dxy 31 0.968478 1 Zn dxy
49 -0.939222 1 Zn dxy 81 -0.641965 1 Zn fxxy
55 -0.436699 1 Zn dxy 111 -0.379902 1 Zn gxyyy
113 -0.380100 1 Zn gxyzz 180 0.369188 3 S py
Vector 110 Occ=0.000000D+00 E= 2.085534D+00
MO Center= 3.0D-02, 1.5D-01, 1.6D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.677781 1 Zn dyz 34 -3.923622 1 Zn dyz
52 2.359080 1 Zn dyz 109 1.509225 1 Zn gxxyz
116 1.508159 1 Zn gyyyz 118 1.509656 1 Zn gyzzz
46 -1.369729 1 Zn dyz 58 -0.786669 1 Zn dyz
94 0.212969 1 Zn gxxyz 101 0.213383 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.085569D+00
MO Center= 3.0D-02, 1.5D-01, -4.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351485 1 Zn dyy 41 -2.326159 1 Zn dzz
33 -1.969487 1 Zn dyy 35 1.954035 1 Zn dzz
51 1.176869 1 Zn dyy 53 -1.182237 1 Zn dzz
115 0.759434 1 Zn gyyyy 108 0.753682 1 Zn gxxyy
110 -0.755497 1 Zn gxxzz 119 -0.749420 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.161909D+00
MO Center= 9.1D-02, 1.6D-01, 4.7D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.775835 1 Zn dxy 31 -4.051899 1 Zn dxy
49 2.714513 1 Zn dxy 111 1.529010 1 Zn gxyyy
113 1.530794 1 Zn gxyzz 106 1.519833 1 Zn gxxxy
43 -1.401709 1 Zn dxy 55 -1.362057 1 Zn dxy
183 0.358631 3 S dxy 180 0.319328 3 S py
Vector 113 Occ=0.000000D+00 E= 2.164766D+00
MO Center= 8.0D-02, 1.5D-01, -4.6D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.789020 1 Zn dxz 32 -4.064258 1 Zn dxz
50 2.726575 1 Zn dxz 112 1.532245 1 Zn gxyyz
114 1.534039 1 Zn gxzzz 107 1.522736 1 Zn gxxxz
44 -1.405431 1 Zn dxz 56 -1.355673 1 Zn dxz
184 0.331397 3 S dxz 181 0.313728 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.218344D+00
MO Center= -2.5D-01, 1.5D-01, 1.6D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.621224 1 Zn dxx 4 -3.666882 1 Zn s
5 -3.249002 1 Zn s 139 -2.444086 2 S px
125 -2.295059 2 S s 176 2.289733 3 S px
162 -2.186842 3 S s 36 2.088425 1 Zn dxx
35 1.822245 1 Zn dzz 33 1.798792 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.306570D+00
MO Center= 2.1D-01, 1.6D-01, 7.1D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -2.488442 3 S s 15 2.332101 1 Zn px
176 1.861944 3 S px 18 1.786773 1 Zn px
83 -1.773289 1 Zn fxyy 85 -1.774730 1 Zn fxzz
125 1.764604 2 S s 188 -1.408261 3 S dxx
4 -1.104423 1 Zn s 12 1.102794 1 Zn px
Vector 116 Occ=0.000000D+00 E= 2.468163D+00
MO Center= 1.8D-01, 1.5D-01, 5.9D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.623660 3 S s 54 -3.880061 1 Zn dxx
125 3.887953 2 S s 36 2.446862 1 Zn dxx
7 -2.268917 1 Zn s 30 -2.266550 1 Zn dxx
169 1.998499 3 S s 161 -1.630141 3 S s
179 -1.442810 3 S px 4 1.246645 1 Zn s
Vector 117 Occ=0.000000D+00 E= 3.565267D+00
MO Center= -9.6D-01, 1.7D-01, 2.0D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.948105 2 S s 124 6.338510 2 S s
161 -3.868015 3 S s 162 -3.288650 3 S s
151 -3.081274 2 S dxx 154 -3.036359 2 S dyy
156 -3.034523 2 S dzz 123 -2.615303 2 S s
145 -2.355037 2 S dxx 148 -2.353211 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.688601D+00
MO Center= 8.4D-01, 1.6D-01, 2.6D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.498290 3 S s 125 7.003549 2 S s
161 6.021253 3 S s 7 5.590061 1 Zn s
124 3.920266 2 S s 54 -3.872041 1 Zn dxx
188 -3.637001 3 S dxx 191 -3.451762 3 S dyy
193 -3.453204 3 S dzz 160 -2.746483 3 S s
Vector 119 Occ=0.000000D+00 E= 3.737561D+00
MO Center= 3.1D-02, 1.5D-01, -5.0D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.464121 1 Zn fxxy 76 1.412684 1 Zn fyyy
78 1.407696 1 Zn fyzz 13 -1.217781 1 Zn py
86 -0.937097 1 Zn fyyy 88 -0.935224 1 Zn fyzz
81 -0.924600 1 Zn fxxy 16 0.543856 1 Zn py
25 -0.509693 1 Zn py 22 -0.398408 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.740507D+00
MO Center= 3.0D-02, 1.5D-01, 4.6D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464806 1 Zn fxxz 77 1.414354 1 Zn fyyz
79 1.409368 1 Zn fzzz 14 -1.216613 1 Zn pz
87 -0.938936 1 Zn fyyz 89 -0.937054 1 Zn fzzz
82 -0.926091 1 Zn fxxz 17 0.544851 1 Zn pz
26 -0.509711 1 Zn pz 23 -0.397461 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.941042D+00
MO Center= 1.3D-01, 1.5D-01, -4.7D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.337823 1 Zn px 162 -1.893527 3 S s
161 -1.771482 3 S s 132 1.733611 2 S s
169 -1.578305 3 S s 73 -1.517766 1 Zn fxyy
75 -1.509454 1 Zn fxzz 70 -1.244008 1 Zn fxxx
12 1.182161 1 Zn px 80 1.090864 1 Zn fxxx
Vector 122 Occ=0.000000D+00 E= 4.193007D+00
MO Center= 1.2D-02, 1.5D-01, 1.9D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.453112 1 Zn s 3 14.631850 1 Zn s
48 11.363761 1 Zn dxx 51 11.001388 1 Zn dyy
53 11.001062 1 Zn dzz 6 -10.592057 1 Zn s
5 9.297985 1 Zn s 7 -6.327727 1 Zn s
54 6.215470 1 Zn dxx 57 6.133740 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665897D+00
MO Center= 3.0D-02, 1.5D-01, -4.5D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.833792 1 Zn fyzz 88 -1.563073 1 Zn fyzz
76 -0.946365 1 Zn fyyy 86 0.526913 1 Zn fyyy
68 0.158662 1 Zn fyzz 66 -0.053001 1 Zn fyyy
19 -0.038945 1 Zn py 16 0.034696 1 Zn py
Vector 124 Occ=0.000000D+00 E= 4.665897D+00
MO Center= 3.0D-02, 1.5D-01, -4.6D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.837082 1 Zn fyyz 87 -1.565332 1 Zn fyyz
79 -0.943076 1 Zn fzzz 89 0.524654 1 Zn fzzz
67 0.158738 1 Zn fyyz 69 -0.052924 1 Zn fzzz
20 -0.038591 1 Zn pz 17 0.034127 1 Zn pz
Vector 125 Occ=0.000000D+00 E= 4.675479D+00
MO Center= 3.0D-02, 1.5D-01, -2.3D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635320 1 Zn fxyz 84 -2.584405 1 Zn fxyz
64 0.259967 1 Zn fxyz 192 0.086688 3 S dyz
155 -0.070243 2 S dyz 186 -0.045452 3 S dyz
149 0.039064 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675489D+00
MO Center= 3.0D-02, 1.5D-01, -5.7D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.319085 1 Zn fxyy 75 -2.316215 1 Zn fxzz
83 -1.295054 1 Zn fxyy 85 1.289364 1 Zn fxzz
63 0.129925 1 Zn fxyy 65 -0.130041 1 Zn fxzz
191 0.044659 3 S dyy 193 -0.042097 3 S dzz
154 -0.036553 2 S dyy 156 0.033690 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.791167D+00
MO Center= 3.4D-02, 1.5D-01, 1.5D-07, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.969437 1 Zn fxxy 81 -1.803885 1 Zn fxxy
78 -0.773107 1 Zn fyzz 76 -0.756870 1 Zn fyyy
88 0.563353 1 Zn fyzz 86 0.554302 1 Zn fyyy
189 -0.288213 3 S dxy 152 0.245307 2 S dxy
61 0.169565 1 Zn fxxy 177 0.147398 3 S py
Vector 128 Occ=0.000000D+00 E= 4.792843D+00
MO Center= 3.4D-02, 1.5D-01, -1.5D-07, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.968806 1 Zn fxxz 82 -1.803758 1 Zn fxxz
79 -0.765508 1 Zn fzzz 77 -0.749521 1 Zn fyyz
89 0.559174 1 Zn fzzz 87 0.550265 1 Zn fyyz
190 -0.287948 3 S dxz 153 0.246163 2 S dxz
62 0.169728 1 Zn fxxz 178 0.147053 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092259D+00
MO Center= 3.0D-02, 1.5D-01, 3.9D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.976624 1 Zn fxyy 85 1.983085 1 Zn fxzz
75 -1.716661 1 Zn fxzz 73 -1.706094 1 Zn fxyy
70 1.470275 1 Zn fxxx 15 -1.187101 1 Zn px
24 1.187423 1 Zn px 169 -1.146864 3 S s
162 1.135698 3 S s 132 0.851357 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993564D+00
MO Center= 3.0D-02, 1.5D-01, 7.2D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.290378 1 Zn dyz 40 -3.932938 1 Zn dyz
109 -3.378959 1 Zn gxxyz 116 -3.392450 1 Zn gyyyz
118 -3.388804 1 Zn gyzzz 46 1.671903 1 Zn dyz
52 -1.348291 1 Zn dyz 58 0.400173 1 Zn dyz
94 -0.064848 1 Zn gxxyz 103 -0.062957 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993571D+00
MO Center= 3.0D-02, 1.5D-01, 2.1D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.652884 1 Zn dyy 35 -2.637456 1 Zn dzz
39 -1.979844 1 Zn dyy 41 1.953072 1 Zn dzz
115 -1.706076 1 Zn gyyyy 108 -1.693411 1 Zn gxxyy
110 1.685499 1 Zn gxxzz 119 1.684522 1 Zn gzzzz
45 0.844318 1 Zn dyy 47 -0.827572 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051564D+00
MO Center= 2.7D-02, 1.5D-01, 6.4D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519530 1 Zn dxy 37 -4.161236 1 Zn dxy
111 -3.508618 1 Zn gxyyy 113 -3.505074 1 Zn gxyzz
106 -3.414703 1 Zn gxxxy 43 1.752891 1 Zn dxy
49 -1.620147 1 Zn dxy 55 0.663488 1 Zn dxy
180 -0.111806 3 S py 143 0.107505 2 S py
Vector 133 Occ=0.000000D+00 E= 6.053594D+00
MO Center= 2.7D-02, 1.5D-01, -6.3D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.520753 1 Zn dxz 38 -4.162618 1 Zn dxz
112 -3.509860 1 Zn gxyyz 114 -3.506326 1 Zn gxzzz
107 -3.416111 1 Zn gxxxz 44 1.753325 1 Zn dxz
50 -1.620581 1 Zn dxz 56 0.663165 1 Zn dxz
181 -0.111731 3 S pz 144 0.107515 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213621D+00
MO Center= 3.2D-02, 1.5D-01, 3.3D-10, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.591848 1 Zn dxx 36 -2.866860 1 Zn dxx
54 2.273723 1 Zn dxx 162 -2.280534 3 S s
105 -2.104697 1 Zn gxxxx 117 2.108566 1 Zn gyyzz
35 -1.813786 1 Zn dzz 33 -1.788350 1 Zn dyy
125 -1.789033 2 S s 48 -1.518694 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082968D+00
MO Center= 3.0D-02, 1.5D-01, 4.6D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.871040 1 Zn gyyzz 115 -0.876464 1 Zn gyyyy
108 0.731601 1 Zn gxxyy 102 -0.707924 1 Zn gyyzz
119 -0.658095 1 Zn gzzzz 110 -0.594404 1 Zn gxxzz
4 -0.455245 1 Zn s 48 -0.168768 1 Zn dxx
51 -0.164622 1 Zn dyy 53 -0.165215 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082992D+00
MO Center= 3.0D-02, 1.5D-01, 4.7D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.422405 1 Zn gyyyz 118 -2.981079 1 Zn gyzzz
109 -1.339951 1 Zn gxxyz 101 -0.526960 1 Zn gyyyz
103 0.458057 1 Zn gyzzz 94 0.205657 1 Zn gxxyz
112 0.059766 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084729D+00
MO Center= 3.0D-02, 1.5D-01, 7.4D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.736412 1 Zn gxyzz 111 -2.452446 1 Zn gxyyy
98 -1.034985 1 Zn gxyzz 96 0.378404 1 Zn gxyyy
106 0.219863 1 Zn gxxxy 108 -0.082517 1 Zn gxxyy
110 0.075839 1 Zn gxxzz 91 -0.032567 1 Zn gxxxy
Vector 138 Occ=0.000000D+00 E= 7.084736D+00
MO Center= 3.0D-02, 1.5D-01, 7.1D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.026889 1 Zn gxyyz 114 -2.166943 1 Zn gxzzz
97 -1.081869 1 Zn gxyyz 99 0.332284 1 Zn gxzzz
107 -0.186506 1 Zn gxxxz 109 0.156141 1 Zn gxxyz
116 -0.040280 1 Zn gyyyz 92 0.027596 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085378D+00
MO Center= 3.0D-02, 1.5D-01, -1.8D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.658502 1 Zn gxxyy 110 -3.606974 1 Zn gxxzz
117 -0.903271 1 Zn gyyzz 119 0.735464 1 Zn gzzzz
93 -0.573286 1 Zn gxxyy 95 0.543561 1 Zn gxxzz
115 -0.470581 1 Zn gyyyy 102 0.129270 1 Zn gyyzz
104 -0.118422 1 Zn gzzzz 113 0.114803 1 Zn gxyzz
Vector 140 Occ=0.000000D+00 E= 7.085396D+00
MO Center= 3.0D-02, 1.5D-01, -2.0D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.263707 1 Zn gxxyz 118 -1.796021 1 Zn gyzzz
94 -1.116573 1 Zn gxxyz 116 -0.615503 1 Zn gyyyz
103 0.277179 1 Zn gyzzz 112 -0.156941 1 Zn gxyyz
101 0.095601 1 Zn gyyyz 107 0.029209 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.096229D+00
MO Center= 3.0D-02, 1.5D-01, -1.6D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548213 1 Zn gxxxy 113 -2.958815 1 Zn gxyzz
111 -2.390419 1 Zn gxyyy 91 -0.528779 1 Zn gxxxy
98 0.469639 1 Zn gxyzz 96 0.382329 1 Zn gxyyy
31 -0.145031 1 Zn dxy 37 0.123047 1 Zn dxy
49 0.092754 1 Zn dxy 189 0.087678 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098293D+00
MO Center= 3.1D-02, 1.5D-01, 1.4D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549343 1 Zn gxxxz 114 -2.655481 1 Zn gxzzz
112 -2.173397 1 Zn gxyyz 92 -0.528936 1 Zn gxxxz
99 0.422725 1 Zn gxzzz 97 0.348691 1 Zn gxyyz
32 -0.143742 1 Zn dxz 38 0.122182 1 Zn dxz
50 0.092337 1 Zn dxz 190 0.087592 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178449D+00
MO Center= 3.0D-02, 1.5D-01, -5.8D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.872220 1 Zn gxxzz 108 2.767689 1 Zn gxxyy
105 -1.507273 1 Zn gxxxx 117 -0.977442 1 Zn gyyzz
3 0.736848 1 Zn s 48 -0.668787 1 Zn dxx
5 0.638252 1 Zn s 4 0.634599 1 Zn s
95 -0.607375 1 Zn gxxzz 93 -0.591511 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.047152D+00
MO Center= 3.2D-02, 1.5D-01, -2.9D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.371427 1 Zn s 3 27.332768 1 Zn s
6 -24.368221 1 Zn s 48 20.207950 1 Zn dxx
51 19.797281 1 Zn dyy 53 19.796589 1 Zn dzz
108 -17.451715 1 Zn gxxyy 110 -17.452310 1 Zn gxxzz
117 -17.444605 1 Zn gyyzz 39 -11.914850 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200263D+01
MO Center= -1.7D+00, 1.7D-01, 1.6D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.827588 2 S s 125 3.850337 2 S s
122 -3.000511 2 S s 145 -2.296380 2 S dxx
148 -2.286296 2 S dyy 150 -2.286702 2 S dzz
161 -1.766544 3 S s 154 -1.734515 2 S dyy
156 -1.734338 2 S dzz 151 -1.708706 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.209250D+01
MO Center= 1.7D+00, 1.5D-01, -7.4D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.777087 3 S s 162 4.705308 3 S s
159 -2.999584 3 S s 125 2.391738 2 S s
182 -2.335071 3 S dxx 185 -2.329326 3 S dyy
187 -2.327753 3 S dzz 7 2.055964 1 Zn s
188 -1.887387 3 S dxx 191 -1.876532 3 S dyy
Vector 147 Occ=0.000000D+00 E= 1.542229D+01
MO Center= 2.9D-02, 1.5D-01, -1.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.519175 1 Zn gxxyy 115 1.510697 1 Zn gyyyy
119 -1.466220 1 Zn gzzzz 110 -1.457266 1 Zn gxxzz
39 1.352147 1 Zn dyy 41 -1.322705 1 Zn dzz
95 0.934324 1 Zn gxxzz 100 -0.924413 1 Zn gyyyy
104 0.926053 1 Zn gzzzz 93 -0.913950 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542230D+01
MO Center= 2.9D-02, 1.5D-01, -6.2D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.976506 1 Zn gxxyz 116 2.977140 1 Zn gyyyz
118 2.976823 1 Zn gyzzz 40 2.674907 1 Zn dyz
94 -1.848319 1 Zn gxxyz 101 -1.851045 1 Zn gyyyz
103 -1.849965 1 Zn gyzzz 34 -1.482940 1 Zn dyz
52 0.677215 1 Zn dyz 46 0.423772 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546395D+01
MO Center= -1.2D-01, 1.5D-01, -7.6D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.433503 1 Zn py 22 6.338450 1 Zn py
71 -5.146340 1 Zn fxxy 76 -5.142515 1 Zn fyyy
78 -5.140857 1 Zn fyzz 16 3.839510 1 Zn py
81 -3.364003 1 Zn fxxy 86 -3.367014 1 Zn fyyy
88 -3.367683 1 Zn fyzz 19 2.663175 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546484D+01
MO Center= -1.1D-01, 1.5D-01, 7.7D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.296579 1 Zn pz 23 5.368984 1 Zn pz
72 -4.356762 1 Zn fxxz 77 -4.357229 1 Zn fyyz
79 -4.355959 1 Zn fzzz 17 3.252457 1 Zn pz
82 -2.849890 1 Zn fxxz 87 -2.851730 1 Zn fyyz
89 -2.852248 1 Zn fzzz 107 2.734548 1 Zn gxxxz
Vector 151 Occ=0.000000D+00 E= 1.546785D+01
MO Center= 1.8D-01, 1.5D-01, -8.3D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.379218 1 Zn py 22 10.555876 1 Zn py
71 -8.601807 1 Zn fxxy 76 -8.556318 1 Zn fyyy
78 -8.552375 1 Zn fyzz 16 6.391827 1 Zn py
81 -5.595991 1 Zn fxxy 86 -5.608225 1 Zn fyyy
88 -5.609815 1 Zn fyzz 19 4.433928 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.546934D+01
MO Center= 1.7D-01, 1.5D-01, 9.2D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.994715 1 Zn pz 23 11.080810 1 Zn pz
72 -9.027337 1 Zn fxxz 77 -8.984454 1 Zn fyyz
79 -8.980408 1 Zn fzzz 17 6.709728 1 Zn pz
82 -5.874833 1 Zn fxxz 87 -5.886119 1 Zn fyyz
89 -5.887758 1 Zn fzzz 20 4.654545 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556933D+01
MO Center= -2.0D-02, 1.5D-01, 4.0D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.058105 1 Zn px 21 12.076364 1 Zn px
73 -9.978917 1 Zn fxyy 75 -9.950887 1 Zn fxzz
70 -9.671185 1 Zn fxxx 15 7.197638 1 Zn px
80 -6.319802 1 Zn fxxx 83 -6.217429 1 Zn fxyy
85 -6.228946 1 Zn fxzz 18 4.893706 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558419D+01
MO Center= 5.4D-02, 1.5D-01, -3.1D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.188728 1 Zn gyyzz 119 1.602610 1 Zn gzzzz
48 -1.589441 1 Zn dxx 115 1.586231 1 Zn gyyyy
6 1.490323 1 Zn s 36 -1.408356 1 Zn dxx
41 1.368325 1 Zn dzz 39 1.353696 1 Zn dyy
12 1.291181 1 Zn px 35 -1.251214 1 Zn dzz
Vector 155 Occ=0.000000D+00 E= 1.560484D+01
MO Center= 3.0D-02, 1.5D-01, 1.0D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.601815 1 Zn fyzz 78 -1.520070 1 Zn fyzz
66 -0.874886 1 Zn fyyy 88 0.600180 1 Zn fyzz
76 0.483364 1 Zn fyyy 86 -0.220900 1 Zn fyyy
71 -0.031251 1 Zn fxxy 13 0.029494 1 Zn py
Vector 156 Occ=0.000000D+00 E= 1.560484D+01
MO Center= 3.0D-02, 1.5D-01, -1.6D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.613250 1 Zn fyyz 77 -1.485558 1 Zn fyyz
69 -0.863453 1 Zn fzzz 87 0.629062 1 Zn fyyz
79 0.517877 1 Zn fzzz 89 -0.192018 1 Zn fzzz
72 0.030745 1 Zn fxxz 14 -0.028541 1 Zn pz
17 -0.026626 1 Zn pz 23 -0.025267 1 Zn pz
Vector 157 Occ=0.000000D+00 E= 1.561122D+01
MO Center= 3.0D-02, 1.5D-01, 4.2D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258644 1 Zn fxyz 74 -2.459424 1 Zn fxyz
84 1.015351 1 Zn fxyz 192 -0.027586 3 S dyz
Vector 158 Occ=0.000000D+00 E= 1.561122D+01
MO Center= 3.0D-02, 1.5D-01, 4.4D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.132755 1 Zn fxyy 65 -2.125521 1 Zn fxzz
75 1.342984 1 Zn fxzz 73 -1.116231 1 Zn fxyy
83 0.579485 1 Zn fxyy 85 -0.435781 1 Zn fxzz
12 -0.161147 1 Zn px 21 -0.138266 1 Zn px
70 0.111364 1 Zn fxxx 15 -0.082775 1 Zn px
Vector 159 Occ=0.000000D+00 E= 1.564534D+01
MO Center= 5.5D-02, 1.5D-01, 3.9D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.719531 1 Zn gxxyy 110 7.731031 1 Zn gxxzz
117 7.294471 1 Zn gyyzz 6 7.132950 1 Zn s
4 -4.783834 1 Zn s 30 -4.103083 1 Zn dxx
105 4.082538 1 Zn gxxxx 33 -3.800038 1 Zn dyy
35 -3.806221 1 Zn dzz 51 -3.706239 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566912D+01
MO Center= 2.7D-02, 1.5D-01, -9.3D-07, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.705549 1 Zn fxxy 71 -1.365790 1 Zn fxxy
81 0.862027 1 Zn fxxy 68 -0.679550 1 Zn fyzz
66 -0.655715 1 Zn fyyy 78 0.647291 1 Zn fyzz
76 0.633529 1 Zn fyyy 13 -0.325133 1 Zn py
22 -0.298588 1 Zn py 16 -0.149040 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.566914D+01
MO Center= 2.8D-02, 1.5D-01, 9.3D-07, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.706617 1 Zn fxxz 72 -1.367686 1 Zn fxxz
82 0.861480 1 Zn fxxz 69 -0.667916 1 Zn fzzz
67 -0.644161 1 Zn fyyz 79 0.639523 1 Zn fzzz
77 0.625810 1 Zn fyyz 14 -0.323623 1 Zn pz
23 -0.297175 1 Zn pz 17 -0.148377 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.583906D+01
MO Center= 3.0D-02, 1.5D-01, -6.1D-11, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.006753 1 Zn px 70 -2.695103 1 Zn fxxx
21 2.349595 1 Zn px 83 -2.050532 1 Zn fxyy
85 -2.051500 1 Zn fxzz 15 1.893552 1 Zn px
63 -1.723000 1 Zn fxyy 65 -1.726443 1 Zn fxzz
18 1.297766 1 Zn px 60 0.988741 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.700586D+01
MO Center= -2.1D+00, 1.7D-01, 1.5D-09, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.359204 2 S py 127 -1.195428 2 S py
137 -0.940461 2 S py 140 0.585980 2 S py
143 -0.412074 2 S py 134 0.251885 2 S py
167 -0.220249 3 S py 164 0.194718 3 S py
174 0.147936 3 S py 71 0.109044 1 Zn fxxy
Vector 164 Occ=0.000000D+00 E= 1.701199D+01
MO Center= -2.1D+00, 1.7D-01, -1.7D-09, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.350141 2 S pz 128 -1.187370 2 S pz
138 -0.934188 2 S pz 141 0.581626 2 S pz
144 -0.408022 2 S pz 168 -0.270884 3 S pz
135 0.248268 2 S pz 165 0.239144 3 S pz
175 0.183040 3 S pz 178 -0.105505 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.707051D+01
MO Center= 2.0D+00, 1.5D-01, 1.8D-10, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.350931 3 S pz 165 -1.187424 3 S pz
175 -0.938570 3 S pz 178 0.590851 3 S pz
181 -0.421387 3 S pz 131 0.272487 2 S pz
172 0.270381 3 S pz 128 -0.238618 2 S pz
138 -0.193379 2 S pz 72 0.161280 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707723D+01
MO Center= 2.1D+00, 1.5D-01, -2.2D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.359746 3 S py 164 -1.195707 3 S py
174 -0.944959 3 S py 177 0.594262 3 S py
180 -0.422994 3 S py 171 0.270195 3 S py
130 0.221879 2 S py 127 -0.194134 2 S py
137 -0.158320 2 S py 71 0.156779 1 Zn fxxy
Vector 167 Occ=0.000000D+00 E= 1.724715D+01
MO Center= -7.8D-01, 1.7D-01, 1.5D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.153068 2 S px 24 1.049383 1 Zn px
169 -1.053437 3 S s 126 0.996987 2 S px
136 0.891125 2 S px 12 -0.853848 1 Zn px
132 0.812577 2 S s 166 -0.796340 3 S px
139 -0.745446 2 S px 163 0.690687 3 S px
Vector 168 Occ=0.000000D+00 E= 1.744340D+01
MO Center= 7.6D-01, 1.6D-01, 1.6D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.592927 3 S s 125 1.381953 2 S s
166 -1.167198 3 S px 176 -1.010729 3 S px
163 0.998467 3 S px 54 -0.986129 1 Zn dxx
173 0.964361 3 S px 129 0.809878 2 S px
139 0.729009 2 S px 7 -0.711867 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.934791D+01
MO Center= 3.0D-02, 1.5D-01, 9.6D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.698435 1 Zn gyyzz 117 -3.086454 1 Zn gyyzz
100 -1.048502 1 Zn gyyyy 104 -0.849081 1 Zn gzzzz
93 0.605104 1 Zn gxxyy 95 -0.593334 1 Zn gxxzz
115 0.577913 1 Zn gyyyy 119 0.469777 1 Zn gzzzz
110 0.338116 1 Zn gxxzz 108 -0.314540 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934791D+01
MO Center= 3.0D-02, 1.5D-01, 9.6D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.997307 1 Zn gyyyz 103 -3.598861 1 Zn gyzzz
116 -2.175142 1 Zn gyyyz 118 1.959083 1 Zn gyzzz
94 -1.197251 1 Zn gxxyz 109 0.652010 1 Zn gxxyz
97 0.053142 1 Zn gxyyz 112 -0.028921 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.934943D+01
MO Center= 3.0D-02, 1.5D-01, 1.3D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.989760 1 Zn gxyzz 113 -4.349326 1 Zn gxyzz
96 -2.844680 1 Zn gxyyy 111 1.547411 1 Zn gxyyy
91 0.182276 1 Zn gxxxy 106 -0.100275 1 Zn gxxxy
93 -0.055951 1 Zn gxxyy 95 0.051410 1 Zn gxxzz
108 0.030391 1 Zn gxxyy 110 -0.028050 1 Zn gxxzz
Vector 172 Occ=0.000000D+00 E= 1.934943D+01
MO Center= 3.0D-02, 1.5D-01, 1.2D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.253577 1 Zn gxyyz 112 -4.491302 1 Zn gxyyz
99 -2.582297 1 Zn gxzzz 114 1.406216 1 Zn gxzzz
92 -0.169683 1 Zn gxxxz 94 0.106952 1 Zn gxxyz
107 0.093359 1 Zn gxxxz 109 -0.058218 1 Zn gxxyz
101 -0.035224 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935070D+01
MO Center= 3.0D-02, 1.5D-01, -2.9D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.338130 1 Zn gxxyy 95 -4.274504 1 Zn gxxzz
108 -2.364059 1 Zn gxxyy 110 2.324038 1 Zn gxxzz
104 0.845257 1 Zn gzzzz 102 -0.801525 1 Zn gyyzz
100 -0.589580 1 Zn gyyyy 119 -0.461441 1 Zn gzzzz
117 0.432936 1 Zn gyyzz 115 0.318981 1 Zn gyyyy
Vector 174 Occ=0.000000D+00 E= 1.935070D+01
MO Center= 3.0D-02, 1.5D-01, -2.9D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.613109 1 Zn gxxyz 109 -4.688357 1 Zn gxxyz
103 -1.962985 1 Zn gyzzz 118 1.067873 1 Zn gyzzz
101 -0.906853 1 Zn gyyyz 116 0.493060 1 Zn gyyyz
97 -0.116568 1 Zn gxyyz 112 0.063432 1 Zn gxyyz
92 0.033673 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935830D+01
MO Center= 3.0D-02, 1.5D-01, 1.0D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.102614 1 Zn gxxxy 98 -3.427047 1 Zn gxyzz
96 -2.944772 1 Zn gxyyy 106 -2.252581 1 Zn gxxxy
113 1.852397 1 Zn gxyzz 111 1.589817 1 Zn gxyyy
93 -0.082807 1 Zn gxxyy 108 0.045183 1 Zn gxxyy
37 -0.037342 1 Zn dxy 189 -0.036610 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.935899D+01
MO Center= 3.0D-02, 1.5D-01, -1.2D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.103355 1 Zn gxxxz 99 -3.178422 1 Zn gxzzz
97 -2.729415 1 Zn gxyyz 107 -2.252967 1 Zn gxxxz
114 1.717326 1 Zn gxzzz 112 1.472851 1 Zn gxyyz
94 -0.067620 1 Zn gxxyz 38 -0.037165 1 Zn dxz
109 0.036918 1 Zn gxxyz 190 -0.036608 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941110D+01
MO Center= 2.9D-02, 1.5D-01, 5.0D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.895773 1 Zn gxxzz 93 3.821837 1 Zn gxxyy
110 -2.182692 1 Zn gxxzz 108 -2.142282 1 Zn gxxyy
90 -1.323970 1 Zn gxxxx 102 -0.990122 1 Zn gyyzz
105 0.754788 1 Zn gxxxx 104 -0.502199 1 Zn gzzzz
48 0.495236 1 Zn dxx 100 -0.489759 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488840D+01
MO Center= 3.0D-02, 1.5D-01, 6.8D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073324 1 Zn py 71 -4.078473 1 Zn fxxy
76 -4.082938 1 Zn fyyy 78 -4.082966 1 Zn fyzz
61 -3.744925 1 Zn fxxy 66 -3.743223 1 Zn fyyy
68 -3.743226 1 Zn fyzz 22 2.948200 1 Zn py
10 1.761066 1 Zn py 16 1.751476 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.488950D+01
MO Center= 3.0D-02, 1.5D-01, -6.9D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073855 1 Zn pz 72 -4.078830 1 Zn fxxz
77 -4.083308 1 Zn fyyz 79 -4.083292 1 Zn fzzz
62 -3.744941 1 Zn fxxz 67 -3.743253 1 Zn fyyz
69 -3.743271 1 Zn fzzz 23 2.948611 1 Zn pz
11 1.761104 1 Zn pz 17 1.751728 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502986D+01
MO Center= 3.1D-02, 1.5D-01, -7.2D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.261471 1 Zn px 70 -4.233842 1 Zn fxxx
73 -4.186216 1 Zn fxyy 75 -4.186239 1 Zn fxzz
60 -3.752712 1 Zn fxxx 63 -3.768187 1 Zn fxyy
65 -3.768173 1 Zn fxzz 21 3.085876 1 Zn px
15 1.866295 1 Zn px 9 1.775813 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134634D+01
MO Center= 3.0D-02, 1.5D-01, -2.8D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.359364 1 Zn dyy 47 -11.231054 1 Zn dzz
33 -8.643328 1 Zn dyy 35 8.540692 1 Zn dzz
95 -7.334827 1 Zn gxxzz 100 7.338684 1 Zn gyyyy
93 7.257988 1 Zn gxxyy 104 -7.254250 1 Zn gzzzz
110 -5.425968 1 Zn gxxzz 115 5.431618 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134635D+01
MO Center= 3.0D-02, 1.5D-01, 4.5D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591474 1 Zn dyz 34 -17.184824 1 Zn dyz
94 14.593498 1 Zn gxxyz 101 14.593596 1 Zn gyyyz
103 14.593639 1 Zn gyzzz 109 10.798977 1 Zn gxxyz
116 10.798900 1 Zn gyyyz 118 10.798866 1 Zn gyzzz
40 -9.562492 1 Zn dyz 52 0.297480 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136507D+01
MO Center= 3.0D-02, 1.5D-01, 8.4D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581922 1 Zn dxy 31 -17.237789 1 Zn dxy
91 14.593018 1 Zn gxxxy 96 14.595898 1 Zn gxyyy
98 14.595973 1 Zn gxyzz 106 10.828368 1 Zn gxxxy
111 10.824395 1 Zn gxyyy 113 10.824340 1 Zn gxyzz
37 -9.516066 1 Zn dxy 49 0.348047 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136534D+01
MO Center= 3.0D-02, 1.5D-01, -8.2D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582613 1 Zn dxz 32 -17.238206 1 Zn dxz
92 14.593480 1 Zn gxxxz 97 14.596329 1 Zn gxyyz
99 14.596403 1 Zn gxzzz 107 10.828610 1 Zn gxxxz
112 10.824658 1 Zn gxyyz 114 10.824603 1 Zn gxzzz
38 -9.516453 1 Zn dxz 50 0.347995 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140549D+01
MO Center= 3.0D-02, 1.5D-01, 1.9D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.028016 1 Zn dxx 30 -10.010550 1 Zn dxx
102 -8.467931 1 Zn gyyzz 90 8.407084 1 Zn gxxxx
47 -6.612620 1 Zn dzz 45 -6.392508 1 Zn dyy
117 -6.344996 1 Zn gyyzz 105 6.269219 1 Zn gxxxx
36 -5.435051 1 Zn dxx 35 5.134140 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674227D+01
MO Center= 3.0D-02, 1.5D-01, 2.0D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.980021 1 Zn gxxyy 110 27.981130 1 Zn gxxzz
117 27.974990 1 Zn gyyzz 30 -21.147464 1 Zn dxx
33 -21.147335 1 Zn dyy 35 -21.149092 1 Zn dzz
93 20.628241 1 Zn gxxyy 95 20.629719 1 Zn gxxzz
102 20.625600 1 Zn gyyzz 6 17.226151 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430691D+01
MO Center= 3.0D-02, 1.5D-01, 5.3D-12, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955592 1 Zn s 30 -26.473715 1 Zn dxx
33 -26.404803 1 Zn dyy 35 -26.404823 1 Zn dzz
108 25.682733 1 Zn gxxyy 110 25.682766 1 Zn gxxzz
117 25.655477 1 Zn gyyzz 3 20.809006 1 Zn s
6 20.210887 1 Zn s 5 -15.781624 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942602D+02
MO Center= -1.6D+00, 1.7D-01, -1.4D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.810556 2 S s 122 -1.613813 2 S s
120 -1.442857 2 S s 124 1.085179 2 S s
125 0.876340 2 S s 123 0.794674 2 S s
158 -0.722773 3 S s 159 0.643272 3 S s
157 0.576113 3 S s 145 -0.546279 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943442D+02
MO Center= 1.6D+00, 1.6D-01, -9.3D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.810982 3 S s 159 -1.616104 3 S s
157 -1.442940 3 S s 162 1.091259 3 S s
161 1.072268 3 S s 160 0.784595 3 S s
121 0.723381 2 S s 122 -0.646476 2 S s
125 0.591526 2 S s 120 -0.576245 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475180D+02
MO Center= 3.0D-02, 1.5D-01, -1.4D-14, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913956D+01
MO Center= -2.2D+00, 1.7D-01, 1.2D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654160 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910476D+01
MO Center= 2.2D+00, 1.5D-01, -5.1D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654163 3 S s 157 0.410919 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246521D+01
MO Center= 3.0D-02, 1.5D-01, -1.2D-11, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986479 1 Zn s 3 -0.045029 1 Zn s
4 0.033530 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744326D+01
MO Center= 3.0D-02, 1.5D-01, 1.5D-10, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998879 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744246D+01
MO Center= 3.0D-02, 1.5D-01, -1.4D-10, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998887 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744096D+01
MO Center= 3.0D-02, 1.5D-01, 2.7D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998853 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.220636D+00
MO Center= -2.2D+00, 1.7D-01, 6.8D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590867 2 S s 122 0.520978 2 S s
121 -0.320538 2 S s 120 -0.119601 2 S s
124 0.026680 2 S s
Vector 9 Occ=1.000000D+00 E=-8.186228D+00
MO Center= 2.2D+00, 1.5D-01, -5.1D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589582 3 S s 159 0.521809 3 S s
158 -0.320635 3 S s 157 -0.119629 3 S s
161 0.026825 3 S s
Vector 10 Occ=1.000000D+00 E=-6.178707D+00
MO Center= -2.2D+00, 1.7D-01, 2.4D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707284 2 S px 126 0.378151 2 S px
136 0.060070 2 S px
Vector 11 Occ=1.000000D+00 E=-6.177440D+00
MO Center= -2.2D+00, 1.7D-01, -4.6D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.707948 2 S py 127 0.377436 2 S py
137 0.059260 2 S py
Vector 12 Occ=1.000000D+00 E=-6.176058D+00
MO Center= -2.2D+00, 1.7D-01, 1.7D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707924 2 S pz 128 0.377795 2 S pz
138 0.058912 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.156764D+00
MO Center= 2.2D+00, 1.5D-01, -1.0D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707002 3 S py 164 0.378296 3 S py
174 0.059822 3 S py
Vector 14 Occ=1.000000D+00 E=-6.143801D+00
MO Center= 2.2D+00, 1.5D-01, -5.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707084 3 S px 163 0.378265 3 S px
173 0.060548 3 S px
Vector 15 Occ=1.000000D+00 E=-6.139004D+00
MO Center= 2.2D+00, 1.5D-01, 1.1D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707580 3 S pz 165 0.378190 3 S pz
175 0.058832 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.098450D+00
MO Center= 2.9D-02, 1.5D-01, -2.9D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621998 1 Zn s 4 0.314967 1 Zn s
5 -0.146000 1 Zn s 30 0.145845 1 Zn dxx
33 0.146256 1 Zn dyy 35 0.145702 1 Zn dzz
6 0.087474 1 Zn s 48 0.069399 1 Zn dxx
51 0.069078 1 Zn dyy 53 0.069092 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.490717D+00
MO Center= 3.0D-02, 1.5D-01, 2.0D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984674 1 Zn py 19 -0.026567 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.488597D+00
MO Center= 3.0D-02, 1.5D-01, -2.1D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984794 1 Zn pz 20 -0.026583 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.487004D+00
MO Center= 3.0D-02, 1.5D-01, -2.4D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985559 1 Zn px 18 -0.028060 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.251377D-01
MO Center= 1.5D+00, 1.5D-01, 3.0D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.637887 3 S s 160 -0.328756 3 S s
162 0.276883 3 S s 30 0.229414 1 Zn dxx
159 -0.202790 3 S s 124 0.188638 2 S s
35 -0.107023 1 Zn dzz 33 -0.105823 1 Zn dyy
123 -0.099084 2 S s 125 0.096212 2 S s
Vector 21 Occ=1.000000D+00 E=-8.948006D-01
MO Center= -1.6D+00, 1.7D-01, 1.8D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.636117 2 S s 123 -0.328690 2 S s
125 0.282721 2 S s 161 -0.246782 3 S s
122 -0.209921 2 S s 160 0.124634 3 S s
30 0.115395 1 Zn dxx 121 0.096505 2 S s
162 -0.087414 3 S s 159 0.077480 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703072D-01
MO Center= 3.9D-02, 1.5D-01, -2.9D-08, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631475 1 Zn dxy 49 0.226143 1 Zn dxy
177 0.044597 3 S py 43 0.033909 1 Zn dxy
Vector 23 Occ=1.000000D+00 E=-7.682368D-01
MO Center= 2.9D-02, 1.5D-01, 3.3D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.871184 1 Zn dyy 35 -0.779315 1 Zn dzz
51 0.109775 1 Zn dyy 53 -0.094898 1 Zn dzz
30 -0.087147 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.681758D-01
MO Center= 3.0D-02, 1.5D-01, -6.4D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658558 1 Zn dyz 52 0.205678 1 Zn dyz
46 0.035554 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.663818D-01
MO Center= 3.2D-02, 1.5D-01, 2.7D-08, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632891 1 Zn dxz 50 0.226864 1 Zn dxz
178 0.034385 3 S pz 44 0.034028 1 Zn dxz
141 -0.029174 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.619774D-01
MO Center= 2.3D-02, 1.5D-01, -2.8D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875867 1 Zn dxx 35 -0.537846 1 Zn dzz
33 -0.374364 1 Zn dyy 124 -0.169805 2 S s
161 -0.168773 3 S s 48 0.106124 1 Zn dxx
53 -0.082984 1 Zn dzz 123 0.083122 2 S s
160 0.080468 3 S s 176 -0.066215 3 S px
Vector 27 Occ=1.000000D+00 E=-5.737772D-01
MO Center= -3.3D-01, 1.6D-01, 5.8D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.354720 1 Zn s 139 -0.325157 2 S px
176 0.258551 3 S px 3 0.175402 1 Zn s
136 -0.171125 2 S px 125 0.167967 2 S s
35 -0.158822 1 Zn dzz 162 0.158785 3 S s
33 -0.151428 1 Zn dyy 30 0.134191 1 Zn dxx
Vector 28 Occ=1.000000D+00 E=-5.293415D-01
MO Center= 2.8D-01, 1.6D-01, 7.7D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418956 3 S px 139 0.365981 2 S px
173 0.209373 3 S px 136 0.189806 2 S px
142 0.152927 2 S px 179 0.148861 3 S px
166 -0.144832 3 S px 162 0.131599 3 S s
15 -0.129068 1 Zn px 129 -0.128820 2 S px
Vector 29 Occ=1.000000D+00 E=-5.258586D-01
MO Center= 2.0D+00, 1.5D-01, -1.1D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.615003 3 S py 174 0.295656 3 S py
180 0.261914 3 S py 167 -0.202630 3 S py
31 -0.192688 1 Zn dxy 164 -0.106617 3 S py
171 -0.079668 3 S py 189 -0.059835 3 S dxy
16 0.052972 1 Zn py 19 0.047675 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669185D-01
MO Center= 5.9D-01, 1.6D-01, 4.2D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.459830 3 S pz 141 0.327704 2 S pz
181 0.245370 3 S pz 175 0.221905 3 S pz
144 0.193253 2 S pz 138 0.159452 2 S pz
168 -0.153404 3 S pz 131 -0.110228 2 S pz
17 0.095727 1 Zn pz 20 0.084826 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.246986D-01
MO Center= -6.4D-01, 1.6D-01, 3.4D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.474637 2 S pz 178 -0.358625 3 S pz
144 0.261640 2 S pz 32 0.254670 1 Zn dxz
138 0.231796 2 S pz 181 -0.177190 3 S pz
175 -0.173925 3 S pz 131 -0.159011 2 S pz
168 0.119329 3 S pz 128 -0.084356 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.106541D-01
MO Center= -2.0D+00, 1.7D-01, -2.1D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.565156 2 S py 143 0.335732 2 S py
137 0.274729 2 S py 130 -0.190065 2 S py
31 0.181345 1 Zn dxy 127 -0.100914 2 S py
134 -0.085461 2 S py 177 -0.067795 3 S py
16 0.066601 1 Zn py 19 0.058415 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.597207D-01
MO Center= -6.9D-02, 1.3D-01, -1.6D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484468 1 Zn s 7 -0.356289 1 Zn s
139 0.328166 2 S px 176 -0.318097 3 S px
30 -0.290152 1 Zn dxx 142 0.245344 2 S px
124 0.214463 2 S s 179 -0.202492 3 S px
161 0.201396 3 S s 132 0.162298 2 S s
Vector 34 Occ=0.000000D+00 E=-2.116531D-01
MO Center= -3.3D-02, 1.7D-01, 1.3D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.586792 1 Zn py 16 0.397354 1 Zn py
19 0.332862 1 Zn py 140 -0.209406 2 S py
143 -0.203386 2 S py 177 -0.189602 3 S py
180 -0.165688 3 S py 189 -0.145422 3 S dxy
152 0.126692 2 S dxy 137 -0.098576 2 S py
Vector 35 Occ=0.000000D+00 E=-2.054516D-01
MO Center= -2.4D-02, 1.5D-01, -1.1D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601361 1 Zn pz 17 0.391871 1 Zn pz
20 0.328611 1 Zn pz 144 -0.209834 2 S pz
178 -0.210031 3 S pz 141 -0.206301 2 S pz
181 -0.189809 3 S pz 153 0.133756 2 S dxz
190 -0.122633 3 S dxz 175 -0.098575 3 S pz
Vector 36 Occ=0.000000D+00 E=-1.266408D-01
MO Center= -9.4D-01, 1.6D-01, -4.2D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.136847 2 S s 7 -0.962996 1 Zn s
8 0.883223 1 Zn s 4 0.601779 1 Zn s
169 0.510664 3 S s 133 0.354992 2 S px
142 0.300423 2 S px 5 0.234669 1 Zn s
179 -0.230012 3 S px 170 -0.211592 3 S px
Vector 37 Occ=0.000000D+00 E=-1.163785D-01
MO Center= 5.1D-01, 1.5D-01, -2.7D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.568799 1 Zn px 169 0.540335 3 S s
162 -0.356518 3 S s 125 0.263972 2 S s
8 0.262527 1 Zn s 24 0.256568 1 Zn px
161 -0.242883 3 S s 132 -0.240744 2 S s
124 0.215428 2 S s 7 -0.196787 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917171D-02
MO Center= -1.8D-01, 1.6D-01, -7.1D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828562 1 Zn py 134 0.382189 2 S py
25 -0.303028 1 Zn py 171 0.242446 3 S py
16 -0.194306 1 Zn py 19 -0.160856 1 Zn py
189 0.122006 3 S dxy 152 -0.108784 2 S dxy
140 -0.104345 2 S py 177 -0.081818 3 S py
Vector 39 Occ=0.000000D+00 E=-8.849684D-02
MO Center= -4.6D-01, 1.6D-01, 9.3D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.840674 1 Zn pz 135 0.433797 2 S pz
26 -0.309983 1 Zn pz 17 -0.191072 1 Zn pz
172 0.177301 3 S pz 20 -0.158389 1 Zn pz
153 -0.117965 2 S dxz 141 -0.108008 2 S pz
190 0.096187 3 S dxz 178 -0.070417 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.156187D-02
MO Center= -1.0D+00, 1.7D-01, -2.7D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.627233 2 S px 132 1.032647 2 S s
169 -1.023136 3 S s 24 0.839939 1 Zn px
170 -0.551679 3 S px 179 0.447223 3 S px
7 0.432003 1 Zn s 8 -0.383803 1 Zn s
59 -0.367789 1 Zn dzz 57 -0.345122 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.812654D-02
MO Center= 4.2D-02, 1.5D-01, -8.8D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.232249 2 S py 171 -1.076409 3 S py
143 -0.379946 2 S py 180 0.277515 3 S py
169 0.241978 3 S s 132 -0.235580 2 S s
24 -0.209173 1 Zn px 55 0.198129 1 Zn dxy
140 -0.157314 2 S py 177 0.143417 3 S py
Vector 42 Occ=0.000000D+00 E=-5.609185D-02
MO Center= 8.0D-02, 1.6D-01, 3.4D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.314605 2 S pz 172 -1.018344 3 S pz
144 -0.403110 2 S pz 181 0.314223 3 S pz
29 -0.240406 1 Zn pz 56 0.186031 1 Zn dxz
141 -0.153791 2 S pz 178 0.139697 3 S pz
138 -0.089081 2 S pz 190 -0.082460 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.486040D-02
MO Center= 1.2D+00, 1.9D-01, -2.3D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.209972 2 S s 169 -5.234370 3 S s
24 4.368509 1 Zn px 170 2.522864 3 S px
133 2.040401 2 S px 142 0.649136 2 S px
27 0.506451 1 Zn px 179 0.408063 3 S px
15 0.359572 1 Zn px 59 0.219804 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.975232D-02
MO Center= 6.8D-02, 1.5D-01, 1.1D-08, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697072 1 Zn dyz 192 0.262201 3 S dyz
155 0.214511 2 S dyz 52 -0.164379 1 Zn dyz
40 -0.146322 1 Zn dyz 34 -0.121651 1 Zn dyz
186 0.066821 3 S dyz 116 -0.053990 1 Zn gyyyz
118 -0.054023 1 Zn gyzzz 149 0.053622 2 S dyz
Vector 45 Occ=0.000000D+00 E=-3.940197D-02
MO Center= 6.4D-02, 1.6D-01, 1.1D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.184038 2 S s 59 -0.991197 1 Zn dzz
7 0.982611 1 Zn s 8 -0.715734 1 Zn s
24 0.702466 1 Zn px 57 0.650197 1 Zn dyy
169 -0.609798 3 S s 170 0.523905 3 S px
54 -0.308768 1 Zn dxx 142 0.234090 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314427D-02
MO Center= -3.9D-01, 8.3D-02, -2.1D-06, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.124842 1 Zn s 8 -3.523315 1 Zn s
54 -1.610064 1 Zn dxx 132 1.576425 2 S s
169 1.425264 3 S s 57 -1.255257 1 Zn dyy
59 -0.908751 1 Zn dzz 142 0.789227 2 S px
179 -0.718557 3 S px 133 -0.583257 2 S px
Vector 47 Occ=0.000000D+00 E=-1.941010D-02
MO Center= 1.1D-01, 1.9D-01, 3.0D-06, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.852520 3 S py 134 1.755397 2 S py
28 -1.639160 1 Zn py 25 -0.556687 1 Zn py
180 -0.509119 3 S py 143 -0.481340 2 S py
189 0.126595 3 S dxy 177 -0.118413 3 S py
152 -0.116055 2 S dxy 132 0.112167 2 S s
Vector 48 Occ=0.000000D+00 E=-1.894907D-02
MO Center= 4.0D-01, 1.7D-01, 1.7D-06, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.359736 1 Zn px 169 -2.311930 3 S s
132 2.043510 2 S s 125 -1.014361 2 S s
162 0.748588 3 S s 170 -0.655747 3 S px
7 -0.594369 1 Zn s 8 0.380710 1 Zn s
133 -0.352599 2 S px 179 0.282070 3 S px
Vector 49 Occ=0.000000D+00 E=-1.784320D-02
MO Center= 3.0D-01, 1.4D-01, -3.7D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 2.001294 3 S pz 135 1.668136 2 S pz
29 -1.631531 1 Zn pz 181 -0.629372 3 S pz
26 -0.555808 1 Zn pz 144 -0.428524 2 S pz
178 -0.123546 3 S pz 153 -0.120343 2 S dxz
190 0.107722 3 S dxz 141 -0.101456 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.430769D-04
MO Center= 3.1D-02, 1.1D-01, -2.2D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.312605 1 Zn dxy 180 -0.882814 3 S py
143 0.831563 2 S py 189 -0.420392 3 S dxy
152 -0.371772 2 S dxy 169 0.355129 3 S s
171 0.345033 3 S py 132 -0.312457 2 S s
24 -0.287088 1 Zn px 134 -0.278642 2 S py
Vector 51 Occ=0.000000D+00 E= 9.865036D-03
MO Center= 2.5D-02, 1.5D-01, 2.9D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.365685 1 Zn dxz 181 -0.907160 3 S pz
144 0.857767 2 S pz 153 -0.400948 2 S dxz
135 -0.365850 2 S pz 190 -0.360961 3 S dxz
172 0.255645 3 S pz 32 -0.195145 1 Zn dxz
147 -0.136427 2 S dxz 184 -0.131419 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.165820D-02
MO Center= -2.5D-01, 6.5D-02, -9.9D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.232850 1 Zn s 169 -9.827990 3 S s
132 -7.074187 2 S s 133 -3.867697 2 S px
170 3.768325 3 S px 8 -1.688620 1 Zn s
24 1.046104 1 Zn px 59 -0.998243 1 Zn dzz
57 -0.969711 1 Zn dyy 179 0.774364 3 S px
Vector 53 Occ=0.000000D+00 E= 3.889912D-02
MO Center= 4.5D-01, 1.7D-01, -4.5D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.448178 2 S s 24 5.809549 1 Zn px
7 -4.635453 1 Zn s 169 -3.990902 3 S s
142 1.906513 2 S px 179 1.748023 3 S px
27 1.476253 1 Zn px 170 -1.122217 3 S px
162 -1.024582 3 S s 125 1.006978 2 S s
Vector 54 Occ=0.000000D+00 E= 4.650784D-02
MO Center= 7.9D-02, 2.3D-01, 4.5D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.680378 1 Zn py 16 -0.905120 1 Zn py
7 0.787404 1 Zn s 19 -0.738083 1 Zn py
171 -0.708872 3 S py 134 -0.688040 2 S py
28 -0.625178 1 Zn py 132 -0.366691 2 S s
169 -0.361906 3 S s 13 -0.302950 1 Zn py
Vector 55 Occ=0.000000D+00 E= 4.855328D-02
MO Center= 6.3D-02, 1.5D-01, -3.9D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680006 1 Zn pz 17 -0.912600 1 Zn pz
20 -0.743862 1 Zn pz 172 -0.731638 3 S pz
135 -0.678743 2 S pz 29 -0.620937 1 Zn pz
14 -0.304913 1 Zn pz 89 0.277386 1 Zn fzzz
87 0.275208 1 Zn fyyz 82 0.236009 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.756219D-02
MO Center= -7.4D-01, 1.7D-01, -1.2D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.218452 1 Zn px 169 -16.261275 3 S s
132 13.983408 2 S s 170 5.341257 3 S px
133 5.302694 2 S px 7 3.109724 1 Zn s
18 -0.964836 1 Zn px 162 -0.846703 3 S s
179 0.815150 3 S px 27 0.733551 1 Zn px
Vector 57 Occ=0.000000D+00 E= 9.771216D-02
MO Center= 8.3D-01, 1.7D-01, -1.0D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.852521 3 S s 7 3.475199 1 Zn s
24 -3.340266 1 Zn px 170 -2.797408 3 S px
162 -2.660743 3 S s 59 -2.534420 1 Zn dzz
125 -2.517834 2 S s 132 -2.507902 2 S s
57 -2.478927 1 Zn dyy 142 -2.284609 2 S px
Vector 58 Occ=0.000000D+00 E= 1.681235D-01
MO Center= 4.8D-01, 1.8D-01, 1.1D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.289989 3 S py 171 -1.863637 3 S py
143 -1.798990 2 S py 134 1.321420 2 S py
177 -0.701135 3 S py 140 0.607383 2 S py
189 0.242495 3 S dxy 49 -0.163403 1 Zn dxy
28 0.130591 1 Zn py 169 -0.109549 3 S s
Vector 59 Occ=0.000000D+00 E= 1.746419D-01
MO Center= -8.4D-01, 1.7D-01, -1.8D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.445207 2 S pz 135 -1.975517 2 S pz
181 -1.608268 3 S pz 172 1.139560 3 S pz
141 -0.784197 2 S pz 178 0.538529 3 S pz
153 -0.235683 2 S dxz 29 0.188795 1 Zn pz
50 0.163038 1 Zn dxz 138 -0.116683 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.760905D-01
MO Center= -3.1D-01, 1.9D-01, 1.8D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.364245 1 Zn s 54 -7.577661 1 Zn dxx
59 -3.730546 1 Zn dzz 57 -3.666782 1 Zn dyy
142 3.616175 2 S px 179 -3.062394 3 S px
8 -2.913004 1 Zn s 162 2.874679 3 S s
132 2.705976 2 S s 125 2.682725 2 S s
Vector 61 Occ=0.000000D+00 E= 1.782691D-01
MO Center= 6.8D-01, 1.6D-01, -1.1D-07, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.266707 3 S dyz 155 -0.878642 2 S dyz
186 0.279981 3 S dyz 58 -0.198934 1 Zn dyz
149 -0.190188 2 S dyz 84 0.162785 1 Zn fxyz
144 0.052645 2 S pz 135 -0.045117 2 S pz
52 0.031619 1 Zn dyz 181 -0.026377 3 S pz
Vector 62 Occ=0.000000D+00 E= 1.801291D-01
MO Center= 5.1D-01, 1.6D-01, 7.9D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.332593 1 Zn s 54 -2.395891 1 Zn dxx
57 -1.554117 1 Zn dyy 59 -1.378384 1 Zn dzz
142 1.074286 2 S px 8 -0.999670 1 Zn s
162 0.728227 3 S s 125 0.710620 2 S s
193 -0.623345 3 S dzz 133 -0.586785 2 S px
Vector 63 Occ=0.000000D+00 E= 1.932767D-01
MO Center= -5.2D-01, 1.3D-01, -2.3D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.243620 2 S py 134 2.179267 2 S py
171 1.813902 3 S py 180 -1.672513 3 S py
28 -0.916090 1 Zn py 140 0.656003 2 S py
152 0.617334 2 S dxy 189 -0.596315 3 S dxy
177 0.462274 3 S py 7 -0.265668 1 Zn s
Vector 64 Occ=0.000000D+00 E= 2.026661D-01
MO Center= 7.7D-01, 1.6D-01, 1.3D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.417614 3 S pz 172 2.315561 3 S pz
135 1.678077 2 S pz 144 -1.572075 2 S pz
29 -0.907171 1 Zn pz 178 0.699912 3 S pz
190 -0.580598 3 S dxz 153 0.555935 2 S dxz
141 0.451216 2 S pz 26 -0.230460 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.257628D-01
MO Center= -7.6D-01, 1.6D-01, 5.0D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.268597 2 S dyz 192 0.868958 3 S dyz
58 -0.726649 1 Zn dyz 149 0.284689 2 S dyz
186 0.198699 3 S dyz 52 0.070540 1 Zn dyz
40 0.052533 1 Zn dyz 109 0.027580 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.265628D-01
MO Center= -7.3D-01, 1.6D-01, -7.5D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.205303 3 S s 7 -0.929289 1 Zn s
24 -0.821569 1 Zn px 156 0.633376 2 S dzz
154 -0.625702 2 S dyy 57 0.529273 1 Zn dyy
132 -0.467044 2 S s 179 -0.466932 3 S px
191 -0.440420 3 S dyy 193 0.426643 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.410209D-01
MO Center= 5.4D-01, 1.3D-01, 7.7D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -14.767960 3 S s 24 14.551664 1 Zn px
132 11.711405 2 S s 179 4.319429 3 S px
142 3.420467 2 S px 162 -1.870519 3 S s
7 1.685640 1 Zn s 170 1.682070 3 S px
27 1.664462 1 Zn px 133 1.207510 2 S px
Vector 68 Occ=0.000000D+00 E= 2.621265D-01
MO Center= 2.9D-02, 1.5D-01, -7.2D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.582401 3 S py 143 1.436309 2 S py
171 -1.223963 3 S py 134 -1.144427 2 S py
189 -0.919931 3 S dxy 152 0.894182 2 S dxy
7 -0.781064 1 Zn s 16 -0.477105 1 Zn py
28 0.447841 1 Zn py 140 -0.417964 2 S py
Vector 69 Occ=0.000000D+00 E= 2.743134D-01
MO Center= -1.5D-01, 1.6D-01, 1.8D-06, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.475700 2 S pz 181 1.349447 3 S pz
172 -1.102310 3 S pz 135 -1.075868 2 S pz
153 1.013006 2 S dxz 190 -0.854417 3 S dxz
17 -0.464205 1 Zn pz 178 -0.413575 3 S pz
29 0.407338 1 Zn pz 141 -0.381681 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.857656D-01
MO Center= -4.1D-01, 1.6D-01, -1.0D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.048997 1 Zn s 169 -8.769699 3 S s
132 -5.916806 2 S s 125 3.932444 2 S s
170 3.644362 3 S px 59 -2.652316 1 Zn dzz
57 -2.629606 1 Zn dyy 24 2.547022 1 Zn px
133 -2.229446 2 S px 124 -1.412549 2 S s
Vector 71 Occ=0.000000D+00 E= 3.023182D-01
MO Center= 2.9D-01, 1.2D-01, -1.0D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.009009 1 Zn px 132 7.826603 2 S s
162 -6.451046 3 S s 125 5.694929 2 S s
7 -5.060565 1 Zn s 169 -4.090991 3 S s
133 2.853082 2 S px 161 1.958277 3 S s
188 1.562066 3 S dxx 124 -1.435260 2 S s
Vector 72 Occ=0.000000D+00 E= 3.683136D-01
MO Center= -5.5D-02, 1.9D-01, 2.0D-06, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699637 1 Zn dxy 180 -1.716629 3 S py
143 1.582853 2 S py 49 -1.254387 1 Zn dxy
152 1.005804 2 S dxy 189 0.927821 3 S dxy
24 0.710781 1 Zn px 31 0.576302 1 Zn dxy
169 -0.558512 3 S s 171 0.551926 3 S py
Vector 73 Occ=0.000000D+00 E= 3.781588D-01
MO Center= 2.3D-01, 1.5D-01, -1.8D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.673312 1 Zn dxz 181 -1.764888 3 S pz
144 1.488197 2 S pz 50 -1.295709 1 Zn dxz
190 1.028906 3 S dxz 153 0.891783 2 S dxz
32 0.599577 1 Zn dxz 172 0.580580 3 S pz
135 -0.441035 2 S pz 38 -0.346731 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.963430D-01
MO Center= 1.4D-02, 1.6D-01, -4.2D-08, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.754099 1 Zn dxx 4 2.582042 1 Zn s
5 2.479221 1 Zn s 169 -2.181595 3 S s
59 1.789404 1 Zn dzz 57 1.775289 1 Zn dyy
132 -1.530468 2 S s 170 1.294045 3 S px
133 -1.033108 2 S px 162 -0.995816 3 S s
Vector 75 Occ=0.000000D+00 E= 5.004363D-01
MO Center= 2.9D-02, 1.5D-01, 6.5D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710224 1 Zn dyz 58 -1.550770 1 Zn dyz
34 -1.364400 1 Zn dyz 40 0.659695 1 Zn dyz
109 0.275839 1 Zn gxxyz 116 0.275344 1 Zn gyyyz
118 0.275017 1 Zn gyzzz 46 -0.218810 1 Zn dyz
155 0.026190 2 S dyz 103 0.025149 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.005595D-01
MO Center= 3.0D-02, 1.5D-01, -1.2D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.367399 1 Zn dyy 53 -1.342353 1 Zn dzz
57 -0.833751 1 Zn dyy 59 0.717136 1 Zn dzz
35 0.703622 1 Zn dzz 33 -0.660409 1 Zn dyy
41 -0.341714 1 Zn dzz 39 0.317804 1 Zn dyy
162 -0.208770 3 S s 108 0.145091 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.430868D-01
MO Center= -5.9D-01, 1.5D-01, -8.4D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.556842 2 S s 162 12.499505 3 S s
54 -8.074688 1 Zn dxx 4 6.586589 1 Zn s
5 5.156338 1 Zn s 142 4.467551 2 S px
179 -3.511458 3 S px 124 -2.757474 2 S s
59 2.552243 1 Zn dzz 57 2.536708 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.632549D-01
MO Center= 4.5D-01, 1.3D-01, -2.7D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.225534 3 S s 125 -4.230486 2 S s
179 -3.325480 3 S px 15 -3.005133 1 Zn px
4 2.631503 1 Zn s 7 -2.620539 1 Zn s
5 2.559070 1 Zn s 142 -2.453528 2 S px
18 -2.319407 1 Zn px 24 -1.974265 1 Zn px
Vector 79 Occ=0.000000D+00 E= 6.054501D-01
MO Center= 3.0D-02, 1.8D-01, 1.9D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792620 1 Zn dxy 31 -1.293529 1 Zn dxy
55 -1.227029 1 Zn dxy 189 0.771627 3 S dxy
152 0.681520 2 S dxy 37 0.622965 1 Zn dxy
125 0.364626 2 S s 7 0.286654 1 Zn s
54 -0.270394 1 Zn dxx 111 0.260766 1 Zn gxyyy
Vector 80 Occ=0.000000D+00 E= 6.139949D-01
MO Center= 6.7D-02, 1.5D-01, -1.6D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.772564 1 Zn dxz 32 -1.280702 1 Zn dxz
56 -1.184332 1 Zn dxz 190 0.812765 3 S dxz
153 0.677623 2 S dxz 38 0.614821 1 Zn dxz
112 0.258071 1 Zn gxyyz 114 0.257624 1 Zn gxzzz
107 0.246696 1 Zn gxxxz 172 0.245128 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.260059D-01
MO Center= 2.3D-01, 1.6D-01, -4.1D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.548869 1 Zn s 54 -12.493999 1 Zn dxx
162 9.494003 3 S s 5 -8.145336 1 Zn s
57 -7.559925 1 Zn dyy 59 -7.558750 1 Zn dzz
125 7.031594 2 S s 4 -6.312373 1 Zn s
179 -3.525638 3 S px 3 -3.275353 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.503291D-01
MO Center= 2.8D-02, 1.5D-01, -7.1D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.568619 1 Zn fxxy 16 1.552904 1 Zn py
25 -1.392056 1 Zn py 86 -1.386316 1 Zn fyyy
88 -1.382532 1 Zn fyzz 19 0.972788 1 Zn py
13 0.877925 1 Zn py 171 0.386333 3 S py
134 0.360318 2 S py 22 -0.353452 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.540839D-01
MO Center= 2.8D-02, 1.5D-01, 6.7D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.568312 1 Zn fxxz 17 1.552455 1 Zn pz
26 -1.389852 1 Zn pz 87 -1.388203 1 Zn fyyz
89 -1.383819 1 Zn fzzz 20 0.971952 1 Zn pz
14 0.877686 1 Zn pz 172 0.388386 3 S pz
135 0.359905 2 S pz 23 -0.353413 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.109740D-01
MO Center= 5.7D-02, 1.5D-01, -2.2D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.498175 1 Zn px 169 -7.403379 3 S s
132 5.963282 2 S s 170 2.293045 3 S px
15 -1.967880 1 Zn px 125 1.769581 2 S s
133 1.731960 2 S px 80 1.685327 1 Zn fxxx
83 1.653126 1 Zn fxyy 85 1.655374 1 Zn fxzz
Vector 85 Occ=0.000000D+00 E= 9.826109D-01
MO Center= 3.8D-02, 1.4D-01, -1.6D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.873612 1 Zn s 5 4.301906 1 Zn s
54 3.460988 1 Zn dxx 132 -2.980863 2 S s
7 2.592204 1 Zn s 162 2.552640 3 S s
48 -2.434190 1 Zn dxx 125 2.249546 2 S s
169 -1.899687 3 S s 57 1.853401 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.273022D+00
MO Center= -2.4D-01, 1.6D-01, -5.4D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.702469 2 S s 162 -7.500233 3 S s
24 3.125173 1 Zn px 151 -2.824179 2 S dxx
154 -2.831285 2 S dyy 156 -2.830979 2 S dzz
191 2.530983 3 S dyy 188 2.514464 3 S dxx
193 2.515124 3 S dzz 123 -1.154045 2 S s
Vector 87 Occ=0.000000D+00 E= 1.350094D+00
MO Center= 2.3D-01, 1.7D-01, 8.4D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.399850 1 Zn fxxy 180 -1.103930 3 S py
177 1.072409 3 S py 174 -0.993350 3 S py
143 -0.914530 2 S py 140 0.893689 2 S py
137 -0.824750 2 S py 171 0.765272 3 S py
134 0.663386 2 S py 86 -0.549972 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.362329D+00
MO Center= -1.7D-01, 1.6D-01, -8.6D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.442572 1 Zn fxxz 141 1.060253 2 S pz
144 -1.044192 2 S pz 138 -0.973199 2 S pz
181 -0.922981 3 S pz 178 0.853157 3 S pz
175 -0.810094 3 S pz 135 0.729912 2 S pz
172 0.662149 3 S pz 87 -0.595001 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.374928D+00
MO Center= 4.1D-02, 1.5D-01, 5.7D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.955242 1 Zn fxyz 74 -0.274983 1 Zn fxyz
186 -0.240043 3 S dyz 149 0.214386 2 S dyz
64 0.108725 1 Zn fxyz 82 0.047210 1 Zn fxxz
181 -0.040584 3 S pz 178 0.037419 3 S pz
175 -0.035300 3 S pz 87 -0.028557 1 Zn fyyz
Vector 90 Occ=0.000000D+00 E= 1.374959D+00
MO Center= 4.0D-02, 1.5D-01, -7.1D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.988162 1 Zn fxyy 85 -1.967490 1 Zn fxzz
125 -0.235773 2 S s 7 -0.150706 1 Zn s
162 -0.151096 3 S s 54 0.137479 1 Zn dxx
73 -0.137458 1 Zn fxyy 75 0.137523 1 Zn fxzz
187 0.123586 3 S dzz 148 0.118762 2 S dyy
Vector 91 Occ=0.000000D+00 E= 1.383184D+00
MO Center= 3.0D-02, 1.5D-01, 7.8D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.460476 1 Zn fyzz 86 -0.820513 1 Zn fyyy
78 -0.166867 1 Zn fyzz 19 0.073732 1 Zn py
16 -0.069601 1 Zn py 68 0.067900 1 Zn fyzz
76 0.055354 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.383186D+00
MO Center= 3.0D-02, 1.5D-01, 8.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.443799 1 Zn fyyz 89 -0.836858 1 Zn fzzz
77 -0.167847 1 Zn fyyz 20 0.079062 1 Zn pz
67 0.067494 1 Zn fyyz 17 -0.063258 1 Zn pz
79 0.054352 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.435584D+00
MO Center= 1.3D-01, 1.4D-01, -3.9D-08, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.890359 3 S s 125 12.362409 2 S s
7 6.805266 1 Zn s 54 -6.417874 1 Zn dxx
188 -3.879832 3 S dxx 151 -3.438186 2 S dxx
191 -3.318999 3 S dyy 193 -3.295367 3 S dzz
132 -3.045206 2 S s 154 -2.952808 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.448319D+00
MO Center= -1.8D-01, 1.6D-01, 5.4D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.473265 2 S py 177 -1.384900 3 S py
137 -1.316973 2 S py 174 1.216336 3 S py
143 -1.199464 2 S py 180 1.115090 3 S py
134 0.655581 2 S py 171 -0.592694 3 S py
49 0.430886 1 Zn dxy 55 -0.363051 1 Zn dxy
Vector 95 Occ=0.000000D+00 E= 1.465547D+00
MO Center= -7.0D-02, 1.6D-01, 1.6D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.440958 2 S pz 178 -1.398753 3 S pz
138 -1.276019 2 S pz 175 1.251545 3 S pz
144 -1.151943 2 S pz 181 1.146589 3 S pz
135 0.619980 2 S pz 172 -0.617535 3 S pz
50 0.417093 1 Zn dxz 56 -0.366618 1 Zn dxz
Vector 96 Occ=0.000000D+00 E= 1.551864D+00
MO Center= -2.2D-01, 1.6D-01, -4.1D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.334486 1 Zn s 5 3.298284 1 Zn s
7 -3.036534 1 Zn s 54 2.608686 1 Zn dxx
169 2.258204 3 S s 57 2.159547 1 Zn dyy
59 2.157492 1 Zn dzz 3 1.870446 1 Zn s
24 -1.836296 1 Zn px 142 -1.671786 2 S px
Vector 97 Occ=0.000000D+00 E= 1.598209D+00
MO Center= 2.1D-02, 1.6D-01, 2.8D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.653969 1 Zn s 5 6.279662 1 Zn s
7 -5.286298 1 Zn s 54 4.938484 1 Zn dxx
57 4.156032 1 Zn dyy 59 4.157727 1 Zn dzz
3 3.919940 1 Zn s 48 3.385002 1 Zn dxx
51 2.902799 1 Zn dyy 53 2.901218 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.600312D+00
MO Center= 1.2D-01, 1.5D-01, -1.0D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.450965 1 Zn s 5 9.036677 1 Zn s
7 -7.560593 1 Zn s 54 7.020159 1 Zn dxx
57 5.972734 1 Zn dyy 59 5.974511 1 Zn dzz
3 5.619961 1 Zn s 48 4.817745 1 Zn dxx
51 4.169361 1 Zn dyy 53 4.166928 1 Zn dzz
Vector 99 Occ=0.000000D+00 E= 1.612078D+00
MO Center= 2.4D-01, 1.6D-01, -1.2D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.718542 1 Zn fxxz 178 -1.247151 3 S pz
175 1.015254 3 S pz 141 -0.995890 2 S pz
181 0.987130 3 S pz 144 0.837205 2 S pz
138 0.815370 2 S pz 172 -0.653549 3 S pz
135 -0.560417 2 S pz 89 -0.498460 1 Zn fzzz
Vector 100 Occ=0.000000D+00 E= 1.840589D+00
MO Center= -2.0D-01, 1.6D-01, 2.9D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.008073 1 Zn dxx 48 2.815857 1 Zn dxx
162 -2.528802 3 S s 139 -2.143209 2 S px
176 1.982329 3 S px 4 1.965898 1 Zn s
125 -1.712347 2 S s 3 1.415360 1 Zn s
169 -1.356147 3 S s 136 1.149398 2 S px
Vector 101 Occ=0.000000D+00 E= 1.877716D+00
MO Center= -2.0D+00, 1.7D-01, 1.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.867388 2 S dyz 155 -1.184403 2 S dyz
84 -0.608887 1 Zn fxyz 186 -0.364173 3 S dyz
192 0.227096 3 S dyz 58 0.115066 1 Zn dyz
Vector 102 Occ=0.000000D+00 E= 1.877993D+00
MO Center= -2.0D+00, 1.7D-01, 7.4D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.943980 2 S dyy 150 -0.929315 2 S dzz
154 -0.618830 2 S dyy 156 0.569663 2 S dzz
85 0.337031 1 Zn fxzz 83 -0.262008 1 Zn fxyy
185 -0.165772 3 S dyy 187 0.161401 3 S dzz
193 -0.112957 3 S dzz 169 -0.109407 3 S s
Vector 103 Occ=0.000000D+00 E= 1.889642D+00
MO Center= 2.0D+00, 1.5D-01, 8.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.870430 3 S dyz 192 -1.201731 3 S dyz
84 0.466430 1 Zn fxyz 149 0.393109 2 S dyz
155 -0.257808 2 S dyz 58 0.174300 1 Zn dyz
40 0.029857 1 Zn dyz 34 -0.029451 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.890773D+00
MO Center= 1.9D+00, 1.5D-01, -3.5D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.940649 3 S dyy 187 -0.901936 3 S dzz
193 0.646441 3 S dzz 169 0.625563 3 S s
191 -0.537297 3 S dyy 24 -0.531629 1 Zn px
85 -0.467829 1 Zn fxzz 7 -0.431486 1 Zn s
139 0.391369 2 S px 48 -0.339517 1 Zn dxx
Vector 105 Occ=0.000000D+00 E= 1.963510D+00
MO Center= 3.7D-01, 1.5D-01, 3.3D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.015543 1 Zn px 169 -4.075991 3 S s
132 3.706779 2 S s 125 2.494521 2 S s
83 2.158190 1 Zn fxyy 85 2.119083 1 Zn fxzz
176 -2.001671 3 S px 15 -1.422961 1 Zn px
48 -1.200667 1 Zn dxx 18 -1.072490 1 Zn px
Vector 106 Occ=0.000000D+00 E= 2.020659D+00
MO Center= -1.2D+00, 1.7D-01, 4.1D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.628905 2 S dxy 152 -1.354017 2 S dxy
81 1.034903 1 Zn fxxy 183 -0.809066 3 S dxy
189 0.709440 3 S dxy 86 -0.424504 1 Zn fyyy
88 -0.425611 1 Zn fyzz 55 -0.253208 1 Zn dxy
16 0.235776 1 Zn py 19 0.219363 1 Zn py
Vector 107 Occ=0.000000D+00 E= 2.025060D+00
MO Center= -1.8D+00, 1.7D-01, -1.5D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.803445 2 S dxz 153 -1.515422 2 S dxz
82 0.923728 1 Zn fxxz 56 -0.405272 1 Zn dxz
184 -0.381928 3 S dxz 87 -0.377988 1 Zn fyyz
89 -0.378949 1 Zn fzzz 190 0.325024 3 S dxz
50 -0.266935 1 Zn dxz 144 -0.264887 2 S pz
Vector 108 Occ=0.000000D+00 E= 2.042789D+00
MO Center= 1.1D+00, 1.5D-01, -1.6D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.680051 3 S dxy 189 -1.519443 3 S dxy
37 -0.985319 1 Zn dxy 49 -0.927452 1 Zn dxy
146 0.921789 2 S dxy 31 0.903489 1 Zn dxy
152 -0.839664 2 S dxy 55 -0.611376 1 Zn dxy
180 0.448278 3 S py 143 -0.377036 2 S py
Vector 109 Occ=0.000000D+00 E= 2.065737D+00
MO Center= 1.7D+00, 1.5D-01, 9.5D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.818745 3 S dxz 190 -1.639327 3 S dxz
38 -1.115155 1 Zn dxz 32 1.006673 1 Zn dxz
50 -0.978405 1 Zn dxz 82 -0.550772 1 Zn fxxz
147 0.497058 2 S dxz 153 -0.494480 2 S dxz
56 -0.477864 1 Zn dxz 112 -0.395452 1 Zn gxyyz
Vector 110 Occ=0.000000D+00 E= 2.084489D+00
MO Center= 3.0D-02, 1.5D-01, 2.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.678408 1 Zn dyz 34 -3.924017 1 Zn dyz
52 2.358972 1 Zn dyz 109 1.509787 1 Zn gxxyz
116 1.508788 1 Zn gyyyz 118 1.510202 1 Zn gyzzz
46 -1.369993 1 Zn dyz 58 -0.786770 1 Zn dyz
94 0.212889 1 Zn gxxyz 101 0.213408 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.084533D+00
MO Center= 3.0D-02, 1.5D-01, -4.0D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.347502 1 Zn dyy 41 -2.330820 1 Zn dzz
33 -1.966961 1 Zn dyy 35 1.957001 1 Zn dzz
51 1.176864 1 Zn dyy 53 -1.182162 1 Zn dzz
115 0.757672 1 Zn gyyyy 108 0.753235 1 Zn gxxyy
110 -0.756521 1 Zn gxxzz 119 -0.751785 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.160319D+00
MO Center= 6.3D-02, 1.6D-01, 4.7D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.805167 1 Zn dxy 31 -4.078087 1 Zn dxy
49 2.739436 1 Zn dxy 111 1.539723 1 Zn gxyyy
113 1.541437 1 Zn gxyzz 106 1.529075 1 Zn gxxxy
43 -1.410522 1 Zn dxy 55 -1.354446 1 Zn dxy
180 0.308243 3 S py 143 -0.295021 2 S py
Vector 113 Occ=0.000000D+00 E= 2.165621D+00
MO Center= 8.9D-02, 1.5D-01, -4.5D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.771487 1 Zn dxz 32 -4.047906 1 Zn dxz
50 2.711871 1 Zn dxz 112 1.526626 1 Zn gxyyz
114 1.528337 1 Zn gxzzz 107 1.518086 1 Zn gxxxz
44 -1.400380 1 Zn dxz 56 -1.367528 1 Zn dxz
184 0.359270 3 S dxz 181 0.321193 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.222576D+00
MO Center= -8.1D-03, 1.5D-01, -2.4D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.684609 1 Zn dxx 4 -3.696050 1 Zn s
5 -3.251015 1 Zn s 176 2.452897 3 S px
162 -2.395386 3 S s 139 -2.336872 2 S px
36 2.142513 1 Zn dxx 125 -2.122216 2 S s
35 1.837967 1 Zn dzz 33 1.818389 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.310740D+00
MO Center= 1.0D-01, 1.6D-01, -2.7D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -2.452050 3 S s 15 2.332870 1 Zn px
125 1.906386 2 S s 18 1.784472 1 Zn px
85 -1.779457 1 Zn fxzz 83 -1.768576 1 Zn fxyy
176 1.665513 3 S px 188 -1.294816 3 S dxx
139 1.196541 2 S px 161 1.151095 3 S s
Vector 116 Occ=0.000000D+00 E= 2.469742D+00
MO Center= 2.7D-02, 1.5D-01, 2.9D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.504384 3 S s 125 4.096483 2 S s
54 -3.900170 1 Zn dxx 36 2.436704 1 Zn dxx
30 -2.244635 1 Zn dxx 7 -2.228828 1 Zn s
169 1.986648 3 S s 161 -1.588642 3 S s
179 -1.393278 3 S px 142 1.286387 2 S px
Vector 117 Occ=0.000000D+00 E= 3.580269D+00
MO Center= -2.9D-01, 1.6D-01, 9.0D-11, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.600560 2 S s 125 5.609519 2 S s
162 -4.859751 3 S s 161 -4.808479 3 S s
151 -2.602527 2 S dxx 154 -2.567379 2 S dyy
156 -2.567355 2 S dzz 123 -2.263931 2 S s
188 2.273054 3 S dxx 191 2.218974 3 S dyy
Vector 118 Occ=0.000000D+00 E= 3.692825D+00
MO Center= 1.8D-01, 1.6D-01, 3.8D-09, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.858718 3 S s 125 7.997496 2 S s
7 5.719727 1 Zn s 161 5.321588 3 S s
124 4.910631 2 S s 54 -3.907291 1 Zn dxx
188 -3.310332 3 S dxx 191 -3.149767 3 S dyy
193 -3.145290 3 S dzz 151 -3.043388 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.736908D+00
MO Center= 3.0D-02, 1.5D-01, -6.0D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.464911 1 Zn fxxy 76 1.412676 1 Zn fyyy
78 1.407980 1 Zn fyzz 13 -1.218219 1 Zn py
86 -0.936763 1 Zn fyyy 88 -0.934825 1 Zn fyzz
81 -0.924078 1 Zn fxxy 16 0.543588 1 Zn py
25 -0.509709 1 Zn py 22 -0.398721 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.740089D+00
MO Center= 3.0D-02, 1.5D-01, 5.4D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.465054 1 Zn fxxz 77 1.414971 1 Zn fyyz
79 1.410268 1 Zn fzzz 14 -1.217849 1 Zn pz
87 -0.938317 1 Zn fyyz 89 -0.936368 1 Zn fzzz
82 -0.925281 1 Zn fxxz 17 0.544219 1 Zn pz
26 -0.509741 1 Zn pz 23 -0.398241 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.941053D+00
MO Center= 1.1D-01, 1.5D-01, -4.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.339316 1 Zn px 162 -1.749111 3 S s
132 1.694840 2 S s 161 -1.687746 3 S s
169 -1.616326 3 S s 73 -1.520046 1 Zn fxyy
75 -1.511381 1 Zn fxzz 70 -1.244306 1 Zn fxxx
12 1.183242 1 Zn px 80 1.090543 1 Zn fxxx
Vector 122 Occ=0.000000D+00 E= 4.192677D+00
MO Center= 1.1D-02, 1.5D-01, 1.4D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.452999 1 Zn s 3 14.631525 1 Zn s
48 11.364253 1 Zn dxx 51 11.000602 1 Zn dyy
53 11.000337 1 Zn dzz 6 -10.590914 1 Zn s
5 9.298324 1 Zn s 7 -6.329329 1 Zn s
54 6.214020 1 Zn dxx 57 6.133943 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665605D+00
MO Center= 3.0D-02, 1.5D-01, -4.2D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836264 1 Zn fyyz 87 -1.564345 1 Zn fyyz
79 -0.943924 1 Zn fzzz 89 0.525002 1 Zn fzzz
67 0.158605 1 Zn fyyz 69 -0.052947 1 Zn fzzz
20 -0.038667 1 Zn pz 17 0.034093 1 Zn pz
Vector 124 Occ=0.000000D+00 E= 4.665605D+00
MO Center= 3.0D-02, 1.5D-01, -4.1D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.834626 1 Zn fyzz 88 -1.563086 1 Zn fyzz
76 -0.945560 1 Zn fyyy 86 0.526260 1 Zn fyyy
68 0.158628 1 Zn fyzz 66 -0.052925 1 Zn fyyy
19 -0.038839 1 Zn py 16 0.034703 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.675617D+00
MO Center= 3.0D-02, 1.5D-01, -2.2D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635411 1 Zn fxyz 84 -2.583287 1 Zn fxyz
64 0.259653 1 Zn fxyz 192 0.086406 3 S dyz
155 -0.070922 2 S dyz 186 -0.045272 3 S dyz
149 0.039507 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675627D+00
MO Center= 3.0D-02, 1.5D-01, -7.1D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.319807 1 Zn fxyy 75 -2.315574 1 Zn fxzz
83 -1.295789 1 Zn fxyy 85 1.287503 1 Zn fxzz
63 0.129862 1 Zn fxyy 65 -0.129790 1 Zn fxzz
191 0.045821 3 S dyy 193 -0.040598 3 S dzz
154 -0.036577 2 S dyy 156 0.034356 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790719D+00
MO Center= 3.3D-02, 1.5D-01, 1.5D-07, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.969237 1 Zn fxxy 81 -1.802894 1 Zn fxxy
78 -0.770184 1 Zn fyzz 76 -0.758140 1 Zn fyyy
88 0.561668 1 Zn fyzz 86 0.554972 1 Zn fyyy
189 -0.286526 3 S dxy 152 0.247106 2 S dxy
61 0.169472 1 Zn fxxy 177 0.145915 3 S py
Vector 128 Occ=0.000000D+00 E= 4.793722D+00
MO Center= 3.3D-02, 1.5D-01, -1.5D-07, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.969295 1 Zn fxxz 82 -1.803826 1 Zn fxxz
79 -0.764119 1 Zn fzzz 77 -0.752442 1 Zn fyyz
89 0.558681 1 Zn fzzz 87 0.552192 1 Zn fyyz
190 -0.288071 3 S dxz 153 0.247404 2 S dxz
62 0.169522 1 Zn fxxz 178 0.147142 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092553D+00
MO Center= 2.9D-02, 1.5D-01, 8.3D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.975627 1 Zn fxyy 85 1.983278 1 Zn fxzz
75 -1.717427 1 Zn fxzz 73 -1.704199 1 Zn fxyy
70 1.470687 1 Zn fxxx 15 -1.187165 1 Zn px
24 1.187070 1 Zn px 169 -1.143730 3 S s
162 1.123844 3 S s 132 0.854683 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993259D+00
MO Center= 3.0D-02, 1.5D-01, 6.2D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.289791 1 Zn dyz 40 -3.932323 1 Zn dyz
109 -3.377687 1 Zn gxxyz 116 -3.392711 1 Zn gyyyz
118 -3.388684 1 Zn gyzzz 46 1.671723 1 Zn dyz
52 -1.348101 1 Zn dyz 58 0.400161 1 Zn dyz
94 -0.064904 1 Zn gxxyz 103 -0.062761 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993270D+00
MO Center= 3.0D-02, 1.5D-01, 1.9D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.650488 1 Zn dyy 35 -2.639287 1 Zn dzz
39 -1.978473 1 Zn dyy 41 1.953845 1 Zn dzz
115 -1.705042 1 Zn gyyyy 108 -1.694585 1 Zn gxxyy
110 1.683064 1 Zn gxxzz 119 1.685640 1 Zn gzzzz
45 0.843979 1 Zn dyy 47 -0.827739 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051105D+00
MO Center= 2.8D-02, 1.5D-01, 6.4D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.518977 1 Zn dxy 37 -4.160641 1 Zn dxy
111 -3.509048 1 Zn gxyyy 113 -3.503853 1 Zn gxyzz
106 -3.414465 1 Zn gxxxy 43 1.752704 1 Zn dxy
49 -1.620054 1 Zn dxy 55 0.663563 1 Zn dxy
180 -0.111857 3 S py 143 0.107516 2 S py
Vector 133 Occ=0.000000D+00 E= 6.054372D+00
MO Center= 2.8D-02, 1.5D-01, -6.3D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.520023 1 Zn dxz 38 -4.161694 1 Zn dxz
112 -3.511227 1 Zn gxyyz 114 -3.506027 1 Zn gxzzz
107 -3.415646 1 Zn gxxxz 44 1.753133 1 Zn dxz
50 -1.620619 1 Zn dxz 56 0.663442 1 Zn dxz
181 -0.111761 3 S pz 144 0.107632 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213298D+00
MO Center= 3.2D-02, 1.5D-01, 2.5D-10, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.592775 1 Zn dxx 36 -2.868353 1 Zn dxx
54 2.275208 1 Zn dxx 162 -2.279955 3 S s
105 -2.106007 1 Zn gxxxx 117 2.105839 1 Zn gyyzz
35 -1.809573 1 Zn dzz 33 -1.790059 1 Zn dyy
125 -1.793232 2 S s 48 -1.516567 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082708D+00
MO Center= 3.0D-02, 1.5D-01, 4.3D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.904719 1 Zn gyyzz 115 -0.855749 1 Zn gyyyy
102 -0.712665 1 Zn gyyzz 119 -0.688180 1 Zn gzzzz
108 0.579312 1 Zn gxxyy 4 -0.459820 1 Zn s
110 -0.442733 1 Zn gxxzz 48 -0.170238 1 Zn dxx
51 -0.166442 1 Zn dyy 53 -0.167108 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082733D+00
MO Center= 3.0D-02, 1.5D-01, 4.5D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.392881 1 Zn gyyyz 118 -3.054785 1 Zn gyzzz
109 -1.031085 1 Zn gxxyz 101 -0.522513 1 Zn gyyyz
103 0.469479 1 Zn gyzzz 94 0.158228 1 Zn gxxyz
112 0.078960 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084656D+00
MO Center= 3.0D-02, 1.5D-01, 8.7D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.729476 1 Zn gxyzz 111 -2.456688 1 Zn gxyyy
98 -1.034135 1 Zn gxyzz 96 0.379270 1 Zn gxyyy
106 0.228337 1 Zn gxxxy 108 -0.107880 1 Zn gxxyy
110 0.099849 1 Zn gxxzz 117 -0.034138 1 Zn gyyzz
91 -0.033744 1 Zn gxxxy
Vector 138 Occ=0.000000D+00 E= 7.084664D+00
MO Center= 3.0D-02, 1.5D-01, 8.4D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.026901 1 Zn gxyyz 114 -2.165179 1 Zn gxzzz
97 -1.082286 1 Zn gxyyz 99 0.332030 1 Zn gxzzz
109 0.204444 1 Zn gxxyz 107 -0.189987 1 Zn gxxxz
116 -0.057363 1 Zn gyyyz 94 -0.031438 1 Zn gxxyz
92 0.028032 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085238D+00
MO Center= 3.1D-02, 1.5D-01, -2.7D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.691003 1 Zn gxxyy 110 -3.622798 1 Zn gxxzz
119 0.708012 1 Zn gzzzz 117 -0.698089 1 Zn gyyzz
93 -0.575530 1 Zn gxxyy 95 0.549013 1 Zn gxxzz
115 -0.505405 1 Zn gyyyy 113 0.158331 1 Zn gxyzz
104 -0.112779 1 Zn gzzzz 102 0.100679 1 Zn gyyzz
Vector 140 Occ=0.000000D+00 E= 7.085258D+00
MO Center= 3.1D-02, 1.5D-01, -3.4D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.313501 1 Zn gxxyz 118 -1.667742 1 Zn gyzzz
94 -1.124496 1 Zn gxxyz 116 -0.759000 1 Zn gyyyz
103 0.257582 1 Zn gyzzz 112 -0.202038 1 Zn gxyyz
101 0.117813 1 Zn gyyyz 114 0.037131 1 Zn gxzzz
97 0.031114 1 Zn gxyyz 107 0.030540 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.095971D+00
MO Center= 3.1D-02, 1.5D-01, -1.6D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.547858 1 Zn gxxxy 113 -2.974056 1 Zn gxyzz
111 -2.384763 1 Zn gxyyy 91 -0.528791 1 Zn gxxxy
98 0.472114 1 Zn gxyzz 96 0.381524 1 Zn gxyyy
31 -0.145200 1 Zn dxy 37 0.123185 1 Zn dxy
49 0.092770 1 Zn dxy 189 0.087300 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098278D+00
MO Center= 3.1D-02, 1.5D-01, 1.4D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549631 1 Zn gxxxz 114 -2.657072 1 Zn gxzzz
112 -2.167133 1 Zn gxyyz 92 -0.529128 1 Zn gxxxz
99 0.423177 1 Zn gxzzz 97 0.347875 1 Zn gxyyz
32 -0.144312 1 Zn dxz 38 0.122653 1 Zn dxz
50 0.092635 1 Zn dxz 190 0.087707 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178376D+00
MO Center= 3.0D-02, 1.5D-01, -7.3D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.874271 1 Zn gxxzz 108 2.760756 1 Zn gxxyy
105 -1.508499 1 Zn gxxxx 117 -0.979890 1 Zn gyyzz
3 0.740875 1 Zn s 48 -0.666475 1 Zn dxx
4 0.640317 1 Zn s 5 0.639509 1 Zn s
95 -0.609122 1 Zn gxxzz 93 -0.591778 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.046337D+00
MO Center= 3.2D-02, 1.5D-01, 6.9D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.372738 1 Zn s 3 27.333266 1 Zn s
6 -24.369142 1 Zn s 48 20.209403 1 Zn dxx
51 19.797620 1 Zn dyy 53 19.797105 1 Zn dzz
108 -17.452123 1 Zn gxxyy 110 -17.453664 1 Zn gxxzz
117 -17.445637 1 Zn gyyzz 39 -11.915437 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.202216D+01
MO Center= -1.2D+00, 1.7D-01, 8.5D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.485599 2 S s 125 3.393512 2 S s
122 -2.780096 2 S s 161 -2.536441 3 S s
145 -2.120739 2 S dxx 148 -2.112388 2 S dyy
150 -2.112053 2 S dzz 154 -1.577076 2 S dyy
156 -1.577158 2 S dzz 159 1.553402 3 S s
Vector 146 Occ=0.000000D+00 E= 1.208886D+01
MO Center= 1.1D+00, 1.6D-01, -8.4D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.534296 3 S s 161 4.415075 3 S s
125 2.997378 2 S s 159 -2.780049 3 S s
124 2.450924 2 S s 7 2.193225 1 Zn s
182 -2.171224 3 S dxx 185 -2.164719 3 S dyy
187 -2.166269 3 S dzz 188 -1.790213 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542259D+01
MO Center= 2.9D-02, 1.5D-01, -1.3D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.531587 1 Zn gxxyy 115 1.515874 1 Zn gyyyy
119 -1.460874 1 Zn gzzzz 110 -1.444235 1 Zn gxxzz
39 1.354747 1 Zn dyy 41 -1.319863 1 Zn dzz
95 0.935701 1 Zn gxxzz 104 0.927650 1 Zn gzzzz
100 -0.922916 1 Zn gyyyy 93 -0.911987 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542259D+01
MO Center= 2.9D-02, 1.5D-01, -4.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.975906 1 Zn gxxyz 116 2.977066 1 Zn gyyyz
118 2.976596 1 Zn gyzzz 40 2.674679 1 Zn dyz
94 -1.847743 1 Zn gxxyz 101 -1.851262 1 Zn gyyyz
103 -1.849970 1 Zn gyzzz 34 -1.482620 1 Zn dyz
52 0.677155 1 Zn dyz 46 0.423848 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546419D+01
MO Center= -1.2D-01, 1.5D-01, -7.4D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.549198 1 Zn py 22 6.436971 1 Zn py
71 -5.228279 1 Zn fxxy 76 -5.221812 1 Zn fyyy
78 -5.220599 1 Zn fyzz 16 3.899192 1 Zn py
81 -3.415597 1 Zn fxxy 86 -3.419636 1 Zn fyyy
88 -3.420129 1 Zn fyzz 19 2.704589 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546628D+01
MO Center= -1.3D-01, 1.5D-01, 7.6D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.977182 1 Zn pz 23 6.801961 1 Zn pz
72 -5.526776 1 Zn fxxz 77 -5.518014 1 Zn fyyz
79 -5.516749 1 Zn fzzz 17 4.120247 1 Zn pz
82 -3.608674 1 Zn fxxz 87 -3.613468 1 Zn fyyz
89 -3.613987 1 Zn fzzz 20 2.857995 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.546786D+01
MO Center= 1.9D-01, 1.5D-01, -8.2D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.308955 1 Zn py 22 10.496007 1 Zn py
71 -8.552728 1 Zn fxxy 76 -8.507481 1 Zn fyyy
78 -8.505049 1 Zn fyzz 16 6.355567 1 Zn py
81 -5.564419 1 Zn fxxy 86 -5.576538 1 Zn fyyy
88 -5.577516 1 Zn fyzz 19 4.408789 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547044D+01
MO Center= 1.9D-01, 1.5D-01, 9.4D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.035883 1 Zn pz 23 10.263187 1 Zn pz
72 -8.364896 1 Zn fxxz 77 -8.319513 1 Zn fyyz
79 -8.317153 1 Zn fzzz 17 6.214504 1 Zn pz
82 -5.440274 1 Zn fxxz 87 -5.452503 1 Zn fyyz
89 -5.453459 1 Zn fzzz 20 4.311040 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556990D+01
MO Center= -2.7D-02, 1.5D-01, 1.5D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.032030 1 Zn px 21 12.054089 1 Zn px
73 -9.954538 1 Zn fxyy 75 -9.938419 1 Zn fxzz
70 -9.653205 1 Zn fxxx 15 7.184026 1 Zn px
80 -6.308028 1 Zn fxxx 83 -6.208182 1 Zn fxyy
85 -6.214813 1 Zn fxzz 18 4.884412 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558445D+01
MO Center= 5.8D-02, 1.5D-01, 5.8D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.211789 1 Zn gyyzz 119 1.613271 1 Zn gzzzz
48 -1.600073 1 Zn dxx 115 1.598632 1 Zn gyyyy
12 1.525552 1 Zn px 6 1.515979 1 Zn s
36 -1.396147 1 Zn dxx 41 1.372894 1 Zn dzz
39 1.359869 1 Zn dyy 21 1.301892 1 Zn px
Vector 155 Occ=0.000000D+00 E= 1.560529D+01
MO Center= 3.0D-02, 1.5D-01, 3.7D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.610042 1 Zn fyyz 77 -1.490529 1 Zn fyyz
69 -0.866731 1 Zn fzzz 87 0.623630 1 Zn fyyz
79 0.512801 1 Zn fzzz 89 -0.197357 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.560529D+01
MO Center= 3.0D-02, 1.5D-01, 3.2D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.605072 1 Zn fyzz 78 -1.514923 1 Zn fyzz
66 -0.871700 1 Zn fyyy 88 0.605445 1 Zn fyzz
76 0.488407 1 Zn fyyy 86 -0.215541 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.561291D+01
MO Center= 3.0D-02, 1.5D-01, 6.7D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.138375 1 Zn fxyy 65 -2.120110 1 Zn fxzz
75 1.301526 1 Zn fxzz 73 -1.157418 1 Zn fxyy
83 0.559044 1 Zn fxyy 85 -0.456014 1 Zn fxzz
12 -0.109316 1 Zn px 21 -0.092636 1 Zn px
70 0.077968 1 Zn fxxx 15 -0.057474 1 Zn px
Vector 158 Occ=0.000000D+00 E= 1.561292D+01
MO Center= 3.0D-02, 1.5D-01, 3.1D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258636 1 Zn fxyz 74 -2.459029 1 Zn fxyz
84 1.015091 1 Zn fxyz 192 -0.027558 3 S dyz
Vector 159 Occ=0.000000D+00 E= 1.564576D+01
MO Center= 5.8D-02, 1.5D-01, 5.4D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.713923 1 Zn gxxyy 110 7.729846 1 Zn gxxzz
117 7.284035 1 Zn gyyzz 6 7.126680 1 Zn s
4 -4.778656 1 Zn s 30 -4.103608 1 Zn dxx
105 4.084548 1 Zn gxxxx 33 -3.794883 1 Zn dyy
35 -3.803407 1 Zn dzz 51 -3.704194 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566939D+01
MO Center= 2.8D-02, 1.5D-01, -1.8D-07, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.705771 1 Zn fxxy 71 -1.362705 1 Zn fxxy
81 0.863914 1 Zn fxxy 68 -0.668416 1 Zn fyzz
66 -0.659258 1 Zn fyyy 78 0.643964 1 Zn fyzz
76 0.638644 1 Zn fyyy 13 -0.329469 1 Zn py
22 -0.302329 1 Zn py 16 -0.151357 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.567144D+01
MO Center= 2.8D-02, 1.5D-01, 1.8D-07, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707442 1 Zn fxxz 72 -1.351785 1 Zn fxxz
82 0.871776 1 Zn fxxz 69 -0.663393 1 Zn fzzz
67 -0.654604 1 Zn fyyz 79 0.653002 1 Zn fzzz
77 0.647896 1 Zn fyyz 14 -0.346197 1 Zn pz
23 -0.316616 1 Zn pz 17 -0.160107 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.584004D+01
MO Center= 3.1D-02, 1.5D-01, -1.1D-10, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.009535 1 Zn px 70 -2.696971 1 Zn fxxx
21 2.352021 1 Zn px 83 -2.049895 1 Zn fxyy
85 -2.054607 1 Zn fxzz 15 1.895037 1 Zn px
65 -1.734467 1 Zn fxzz 63 -1.715034 1 Zn fxyy
18 1.298787 1 Zn px 60 0.988603 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.703018D+01
MO Center= -1.3D+00, 1.7D-01, 2.7D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.232429 2 S py 127 -1.084513 2 S py
137 -0.852435 2 S py 167 -0.612977 3 S py
164 0.539896 3 S py 140 0.527765 2 S py
174 0.420680 3 S py 143 -0.363759 2 S py
177 -0.255591 3 S py 134 0.213149 2 S py
Vector 164 Occ=0.000000D+00 E= 1.703286D+01
MO Center= -1.9D+00, 1.7D-01, -2.0D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.325650 2 S pz 128 -1.166154 2 S pz
138 -0.917810 2 S pz 141 0.570209 2 S pz
144 -0.397935 2 S pz 168 -0.371769 3 S pz
165 0.327847 3 S pz 175 0.253190 3 S pz
135 0.239751 2 S pz 178 -0.149689 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.705853D+01
MO Center= 1.3D+00, 1.6D-01, -1.2D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.233751 3 S py 164 -1.084363 3 S py
174 -0.858035 3 S py 130 0.614222 2 S py
177 0.542917 3 S py 127 -0.539385 2 S py
137 -0.430148 2 S py 180 -0.392766 3 S py
140 0.276582 2 S py 171 0.260416 3 S py
Vector 166 Occ=0.000000D+00 E= 1.707627D+01
MO Center= 1.9D+00, 1.5D-01, 5.2D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.326629 3 S pz 165 -1.166105 3 S pz
175 -0.922188 3 S pz 178 0.581186 3 S pz
181 -0.416005 3 S pz 131 0.373306 2 S pz
128 -0.327353 2 S pz 172 0.269344 3 S pz
138 -0.263386 2 S pz 141 0.173161 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.725165D+01
MO Center= -6.7D-01, 1.7D-01, -2.9D-11, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.130043 2 S px 24 1.051465 1 Zn px
169 -1.046397 3 S s 126 0.977385 2 S px
136 0.872199 2 S px 12 -0.860310 1 Zn px
166 -0.828557 3 S px 132 0.823268 2 S s
139 -0.724851 2 S px 163 0.718234 3 S px
Vector 168 Occ=0.000000D+00 E= 1.744414D+01
MO Center= 6.4D-01, 1.6D-01, -1.0D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.595183 3 S s 125 1.389581 2 S s
166 -1.144557 3 S px 176 -0.996219 3 S px
54 -0.988004 1 Zn dxx 163 0.978831 3 S px
173 0.946876 3 S px 129 0.841676 2 S px
139 0.749617 2 S px 7 -0.720322 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.934820D+01
MO Center= 3.0D-02, 1.5D-01, 6.8D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.747475 1 Zn gyyzz 117 -3.112821 1 Zn gyyzz
100 -0.989694 1 Zn gyyyy 104 -0.923795 1 Zn gzzzz
115 0.545999 1 Zn gyyyy 119 0.510521 1 Zn gzzzz
93 0.203527 1 Zn gxxyy 95 -0.194045 1 Zn gxxzz
110 0.120937 1 Zn gxxzz 108 -0.095773 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934820D+01
MO Center= 3.0D-02, 1.5D-01, 6.9D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.896139 1 Zn gyyyz 103 -3.764897 1 Zn gyzzz
116 -2.120017 1 Zn gyyyz 118 2.049362 1 Zn gyzzz
94 -0.395907 1 Zn gxxyz 109 0.215803 1 Zn gxxyz
97 0.075368 1 Zn gxyyz 112 -0.041011 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.935046D+01
MO Center= 3.0D-02, 1.5D-01, 9.8D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.925927 1 Zn gxyzz 113 -4.314601 1 Zn gxyzz
96 -2.897742 1 Zn gxyyy 111 1.575906 1 Zn gxyyy
91 0.257439 1 Zn gxxxy 106 -0.141613 1 Zn gxxxy
93 -0.050840 1 Zn gxxyy 102 -0.048599 1 Zn gyyzz
95 0.043947 1 Zn gxxzz 108 0.027547 1 Zn gxxyy
Vector 172 Occ=0.000000D+00 E= 1.935046D+01
MO Center= 3.0D-02, 1.5D-01, 8.7D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.279683 1 Zn gxyyz 112 -4.505049 1 Zn gxyyz
99 -2.551110 1 Zn gxzzz 114 1.389336 1 Zn gxzzz
92 -0.210270 1 Zn gxxxz 107 0.115710 1 Zn gxxxz
94 0.093160 1 Zn gxxyz 109 -0.050707 1 Zn gxxyz
101 -0.048424 1 Zn gyyyz 116 0.026349 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935165D+01
MO Center= 3.0D-02, 1.5D-01, 5.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.414875 1 Zn gxxyy 95 -4.270780 1 Zn gxxzz
108 -2.404563 1 Zn gxxyy 110 2.323061 1 Zn gxxzz
104 0.758015 1 Zn gzzzz 100 -0.688737 1 Zn gyyyy
119 -0.413502 1 Zn gzzzz 115 0.373273 1 Zn gyyyy
102 -0.281832 1 Zn gyyzz 117 0.150892 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935167D+01
MO Center= 3.0D-02, 1.5D-01, 2.5D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.687277 1 Zn gxxyz 109 -4.728509 1 Zn gxxyz
103 -1.621823 1 Zn gyzzz 101 -1.272221 1 Zn gyyyz
118 0.882073 1 Zn gyzzz 116 0.691773 1 Zn gyyyz
97 -0.103470 1 Zn gxyyz 112 0.056313 1 Zn gxyyz
92 0.030068 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935852D+01
MO Center= 3.0D-02, 1.5D-01, 8.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.098621 1 Zn gxxxy 98 -3.572317 1 Zn gxyzz
96 -2.892372 1 Zn gxyyy 106 -2.250331 1 Zn gxxxy
113 1.931368 1 Zn gxyzz 111 1.561258 1 Zn gxyyy
93 -0.077867 1 Zn gxxyy 108 0.042483 1 Zn gxxyy
37 -0.037327 1 Zn dxy 189 -0.036534 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.936035D+01
MO Center= 3.0D-02, 1.5D-01, -1.3D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.101569 1 Zn gxxxz 99 -3.203523 1 Zn gxzzz
97 -2.648191 1 Zn gxyyz 107 -2.251849 1 Zn gxxxz
114 1.730830 1 Zn gxzzz 112 1.428536 1 Zn gxyyz
94 -0.059296 1 Zn gxxyz 38 -0.037264 1 Zn dxz
190 -0.036607 3 S dxz 50 -0.032651 1 Zn dxz
Vector 177 Occ=0.000000D+00 E= 1.941181D+01
MO Center= 2.9D-02, 1.5D-01, -2.1D-11, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.940048 1 Zn gxxzz 93 3.776324 1 Zn gxxyy
110 -2.206963 1 Zn gxxzz 108 -2.117763 1 Zn gxxyy
90 -1.323788 1 Zn gxxxx 102 -0.990092 1 Zn gyyzz
105 0.754498 1 Zn gxxxx 104 -0.509551 1 Zn gzzzz
48 0.495366 1 Zn dxx 100 -0.482337 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488855D+01
MO Center= 3.0D-02, 1.5D-01, 6.8D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073214 1 Zn py 71 -4.078382 1 Zn fxxy
76 -4.082866 1 Zn fyyy 78 -4.082879 1 Zn fyzz
61 -3.744932 1 Zn fxxy 66 -3.743211 1 Zn fyyy
68 -3.743233 1 Zn fyzz 22 2.948112 1 Zn py
10 1.761062 1 Zn py 16 1.751425 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.489037D+01
MO Center= 3.0D-02, 1.5D-01, -6.9D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073583 1 Zn pz 72 -4.078620 1 Zn fxxz
77 -4.083133 1 Zn fyyz 79 -4.083102 1 Zn fzzz
62 -3.744965 1 Zn fxxz 67 -3.743219 1 Zn fyyz
69 -3.743256 1 Zn fzzz 23 2.948392 1 Zn pz
11 1.761094 1 Zn pz 17 1.751598 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.503075D+01
MO Center= 3.1D-02, 1.5D-01, -5.8D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.261191 1 Zn px 70 -4.233651 1 Zn fxxx
73 -4.186030 1 Zn fxyy 75 -4.186013 1 Zn fxzz
60 -3.752696 1 Zn fxxx 63 -3.768154 1 Zn fxyy
65 -3.768201 1 Zn fxzz 21 3.085645 1 Zn px
15 1.866165 1 Zn px 9 1.775802 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134675D+01
MO Center= 3.0D-02, 1.5D-01, 5.2D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.348840 1 Zn dyy 47 -11.241881 1 Zn dzz
33 -8.635743 1 Zn dyy 35 8.548535 1 Zn dzz
95 -7.326601 1 Zn gxxzz 100 7.331980 1 Zn gyyyy
93 7.266365 1 Zn gxxyy 104 -7.261161 1 Zn gzzzz
110 -5.419343 1 Zn gxxzz 115 5.426906 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134676D+01
MO Center= 3.0D-02, 1.5D-01, 3.7D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591470 1 Zn dyz 34 -17.184849 1 Zn dyz
94 14.593450 1 Zn gxxyz 101 14.593610 1 Zn gyyyz
103 14.593639 1 Zn gyzzz 109 10.799024 1 Zn gxxyz
116 10.798905 1 Zn gyyyz 118 10.798882 1 Zn gyzzz
40 -9.562475 1 Zn dyz 52 0.297490 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136543D+01
MO Center= 3.0D-02, 1.5D-01, 8.1D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581935 1 Zn dxy 31 -17.237827 1 Zn dxy
91 14.593029 1 Zn gxxxy 96 14.595927 1 Zn gxyyy
98 14.595937 1 Zn gxyzz 106 10.828392 1 Zn gxxxy
111 10.824405 1 Zn gxyyy 113 10.824393 1 Zn gxyzz
37 -9.516057 1 Zn dxy 49 0.348064 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136724D+01
MO Center= 3.0D-02, 1.5D-01, -8.0D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582596 1 Zn dxz 32 -17.238305 1 Zn dxz
92 14.593455 1 Zn gxxxz 97 14.596372 1 Zn gxyyz
99 14.596381 1 Zn gxzzz 107 10.828686 1 Zn gxxxz
112 10.824690 1 Zn gxyyz 114 10.824678 1 Zn gxzzz
38 -9.516379 1 Zn dxz 50 0.348037 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140586D+01
MO Center= 3.0D-02, 1.5D-01, 1.7D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027946 1 Zn dxx 30 -10.010190 1 Zn dxx
102 -8.468666 1 Zn gyyzz 90 8.406940 1 Zn gxxxx
47 -6.593495 1 Zn dzz 45 -6.412448 1 Zn dyy
117 -6.345935 1 Zn gyyzz 105 6.268942 1 Zn gxxxx
36 -5.435025 1 Zn dxx 35 5.119944 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674251D+01
MO Center= 3.0D-02, 1.5D-01, 2.1D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.980137 1 Zn gxxyy 110 27.981827 1 Zn gxxzz
117 27.975129 1 Zn gyyzz 30 -21.148083 1 Zn dxx
33 -21.147058 1 Zn dyy 35 -21.149733 1 Zn dzz
93 20.628164 1 Zn gxxyy 95 20.630423 1 Zn gxxzz
102 20.625535 1 Zn gyyzz 6 17.226436 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430686D+01
MO Center= 3.0D-02, 1.5D-01, 4.7D-12, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955454 1 Zn s 30 -26.473376 1 Zn dxx
33 -26.404555 1 Zn dyy 35 -26.404477 1 Zn dzz
108 25.682346 1 Zn gxxyy 110 25.682297 1 Zn gxxzz
117 25.655089 1 Zn gyyzz 3 20.808961 1 Zn s
6 20.210644 1 Zn s 5 -15.781506 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942678D+02
MO Center= -1.4D+00, 1.7D-01, -9.6D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.764291 2 S s 122 -1.572478 2 S s
120 -1.405982 2 S s 124 1.058280 2 S s
125 0.839552 2 S s 158 -0.829307 3 S s
123 0.775159 2 S s 159 0.738343 3 S s
157 0.660999 3 S s 145 -0.531706 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943429D+02
MO Center= 1.4D+00, 1.6D-01, -1.0D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.764734 3 S s 159 -1.574931 3 S s
157 -1.406084 3 S s 162 1.078058 3 S s
161 1.043893 3 S s 121 0.829897 2 S s
160 0.763815 3 S s 122 -0.741416 2 S s
120 -0.661120 2 S s 125 0.642645 2 S s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.056511 0.282033 0.000000 0.006889 -0.000244 0.000000
2 S -4.201691 0.325437 0.000000 -0.002973 0.000153 -0.000000
3 S 4.145180 0.288626 0.000000 -0.003916 0.000092 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 24.30 |
----------------------------------------
| WALL | 0.04 | 26.54 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -2575.57772629 -8.6D-04 0.00392 0.00284 0.08238 0.18030 69456.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.25346 0.00297
2 Stretch 1 3 2.16363 -0.00392
3 Bend 2 1 3 179.32363 -0.00024
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.55D-06 2.51D-06 2.51D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5777644736 3.89D-03 6.56D-04 65954.3
2 -2575.5777680029 3.22D-04 1.83D-04 66052.3
Total DFT energy = -2575.577768002895
One electron energy = -4087.761520823560
Coulomb energy = 1373.779880596804
Exchange-Corr. energy = -122.282712486438
Nuclear repulsion energy = 260.686584710298
Numeric. integr. density = 60.999999956215
Total iterative time = 111.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475179D+02
MO Center= 2.8D-02, 1.5D-01, -2.3D-16, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914977D+01
MO Center= -2.2D+00, 1.7D-01, 3.0D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654167 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910141D+01
MO Center= 2.2D+00, 1.5D-01, -5.3D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654160 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246590D+01
MO Center= 2.8D-02, 1.5D-01, -4.8D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986446 1 Zn s 3 -0.045045 1 Zn s
4 0.033500 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744337D+01
MO Center= 2.8D-02, 1.5D-01, 9.4D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998886 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744318D+01
MO Center= 2.8D-02, 1.5D-01, -8.9D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998892 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744171D+01
MO Center= 2.8D-02, 1.5D-01, -7.4D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998863 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.229858D+00
MO Center= -2.2D+00, 1.7D-01, 1.8D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588983 2 S s 122 0.522365 2 S s
121 -0.320717 2 S s 120 -0.119653 2 S s
124 0.026794 2 S s
Vector 9 Occ=1.000000D+00 E=-8.183089D+00
MO Center= 2.2D+00, 1.5D-01, -8.5D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590243 3 S s 159 0.521344 3 S s
158 -0.320579 3 S s 157 -0.119613 3 S s
161 0.026765 3 S s
Vector 10 Occ=1.000000D+00 E=-6.198653D+00
MO Center= -2.2D+00, 1.7D-01, -3.8D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.706871 2 S py 127 0.378456 2 S py
137 0.059677 2 S py
Vector 11 Occ=1.000000D+00 E=-6.192507D+00
MO Center= -2.2D+00, 1.7D-01, 1.5D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707044 2 S pz 128 0.378574 2 S pz
138 0.059202 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.184693D+00
MO Center= -2.2D+00, 1.7D-01, -1.3D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707009 2 S px 126 0.378462 2 S px
136 0.060083 2 S px
Vector 13 Occ=1.000000D+00 E=-6.143299D+00
MO Center= 2.2D+00, 1.5D-01, 5.9D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707394 3 S pz 165 0.378393 3 S pz
175 0.058856 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.141712D+00
MO Center= 2.2D+00, 1.5D-01, -5.7D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707211 3 S px 163 0.378169 3 S px
173 0.060539 3 S px
Vector 15 Occ=1.000000D+00 E=-6.139681D+00
MO Center= 2.2D+00, 1.5D-01, -1.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707917 3 S py 164 0.377509 3 S py
174 0.059457 3 S py
Vector 16 Occ=1.000000D+00 E=-5.099567D+00
MO Center= 2.7D-02, 1.5D-01, -1.3D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622070 1 Zn s 4 0.315074 1 Zn s
5 -0.146015 1 Zn s 30 0.145896 1 Zn dxx
33 0.145994 1 Zn dyy 35 0.145760 1 Zn dzz
6 0.087477 1 Zn s 48 0.069409 1 Zn dxx
51 0.069113 1 Zn dyy 53 0.069116 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.490968D+00
MO Center= 2.7D-02, 1.5D-01, 1.3D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984763 1 Zn py 19 -0.026557 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.490229D+00
MO Center= 2.7D-02, 1.5D-01, -1.3D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984895 1 Zn pz 20 -0.026606 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.488631D+00
MO Center= 2.8D-02, 1.5D-01, -1.0D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985624 1 Zn px 18 -0.028105 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.716535D-01
MO Center= -2.0D+00, 1.7D-01, -3.1D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.716818 2 S s 123 -0.362318 2 S s
125 0.276554 2 S s 122 -0.221115 2 S s
30 0.130886 1 Zn dxx 121 0.102658 2 S s
154 0.064316 2 S dyy 33 -0.058580 1 Zn dyy
35 -0.058813 1 Zn dzz 139 0.054692 2 S px
Vector 21 Occ=1.000000D+00 E=-8.940190D-01
MO Center= 1.8D+00, 1.5D-01, -1.8D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.655178 3 S s 160 -0.340034 3 S s
162 0.296904 3 S s 30 0.218898 1 Zn dxx
159 -0.213285 3 S s 33 -0.105779 1 Zn dyy
35 -0.102413 1 Zn dzz 124 -0.098868 2 S s
158 0.098425 3 S s 188 0.069272 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.712493D-01
MO Center= 2.4D-02, 1.5D-01, 1.1D-08, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631588 1 Zn dxz 50 0.221746 1 Zn dxz
141 -0.041630 2 S pz 178 0.035012 3 S pz
44 0.033449 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.704196D-01
MO Center= 1.8D-02, 1.5D-01, -1.3D-08, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631739 1 Zn dxy 49 0.224352 1 Zn dxy
140 -0.046514 2 S py 43 0.033833 1 Zn dxy
177 0.026113 3 S py
Vector 24 Occ=1.000000D+00 E=-7.686367D-01
MO Center= 2.9D-02, 1.5D-01, 3.6D-09, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.882622 1 Zn dyy 35 -0.761952 1 Zn dzz
30 -0.114876 1 Zn dxx 51 0.110875 1 Zn dyy
53 -0.091822 1 Zn dzz 161 0.027828 3 S s
Vector 25 Occ=1.000000D+00 E=-7.685467D-01
MO Center= 2.7D-02, 1.5D-01, -1.8D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658900 1 Zn dyz 52 0.204372 1 Zn dyz
46 0.035405 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.635516D-01
MO Center= 1.3D-01, 1.5D-01, -3.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872675 1 Zn dxx 35 -0.560792 1 Zn dzz
33 -0.343721 1 Zn dyy 161 -0.203357 3 S s
124 -0.119319 2 S s 48 0.104065 1 Zn dxx
160 0.099257 3 S s 53 -0.084217 1 Zn dzz
139 0.081580 2 S px 159 0.064238 3 S s
Vector 27 Occ=1.000000D+00 E=-5.843811D-01
MO Center= -1.2D+00, 1.6D-01, -2.9D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.441809 2 S px 4 -0.334861 1 Zn s
136 0.219060 2 S px 125 -0.190943 2 S s
3 -0.162346 1 Zn s 35 0.160782 1 Zn dzz
33 0.152059 1 Zn dyy 129 -0.152138 2 S px
162 -0.143968 3 S s 176 -0.140385 3 S px
Vector 28 Occ=1.000000D+00 E=-5.629175D-01
MO Center= -2.1D+00, 1.7D-01, 3.0D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.632234 2 S py 137 0.305495 2 S py
143 0.249557 2 S py 130 -0.207808 2 S py
31 0.188717 1 Zn dxy 127 -0.109183 2 S py
134 -0.076864 2 S py 152 0.055091 2 S dxy
16 0.035679 1 Zn py 55 -0.033520 1 Zn dxy
Vector 29 Occ=1.000000D+00 E=-5.482136D-01
MO Center= -2.1D+00, 1.7D-01, -3.3D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.622489 2 S pz 138 0.302441 2 S pz
144 0.259453 2 S pz 131 -0.205398 2 S pz
32 0.165899 1 Zn dxz 128 -0.108087 2 S pz
135 -0.079095 2 S pz 178 0.055404 3 S pz
153 0.053050 2 S dxz 181 0.040598 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.305338D-01
MO Center= 1.1D+00, 1.5D-01, 6.1D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.453490 3 S px 139 0.285742 2 S px
173 0.235048 3 S px 179 0.171761 3 S px
166 -0.161591 3 S px 4 0.149742 1 Zn s
162 0.144579 3 S s 136 0.139932 2 S px
161 0.135311 3 S s 15 -0.115033 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.879081D-01
MO Center= 2.0D+00, 1.5D-01, 1.1D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.594400 3 S pz 175 0.291140 3 S pz
181 0.286375 3 S pz 32 -0.206292 1 Zn dxz
168 -0.198468 3 S pz 165 -0.104847 3 S pz
172 -0.079442 3 S pz 141 -0.078374 2 S pz
17 0.054218 1 Zn pz 190 -0.049176 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.916297D-01
MO Center= 2.0D+00, 1.5D-01, -1.8D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.554575 3 S py 180 0.330490 3 S py
174 0.267736 3 S py 167 -0.186621 3 S py
31 -0.180929 1 Zn dxy 164 -0.098973 3 S py
16 0.085439 1 Zn py 171 -0.082952 3 S py
19 0.074984 1 Zn py 140 -0.050422 2 S py
Vector 33 Occ=0.000000D+00 E=-2.632230D-01
MO Center= -7.3D-02, 1.4D-01, -4.5D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.472731 1 Zn s 139 0.323943 2 S px
176 -0.321178 3 S px 7 -0.314601 1 Zn s
30 -0.278213 1 Zn dxx 142 0.230948 2 S px
124 0.228120 2 S s 179 -0.203682 3 S px
161 0.190205 3 S s 173 -0.157431 3 S px
Vector 34 Occ=0.000000D+00 E=-2.106911D-01
MO Center= -1.7D-02, 1.5D-01, -7.3D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.586053 1 Zn pz 17 0.391368 1 Zn pz
20 0.328686 1 Zn pz 178 -0.194233 3 S pz
141 -0.175882 2 S pz 181 -0.163028 3 S pz
153 0.161194 2 S dxz 144 -0.159368 2 S pz
190 -0.129752 3 S dxz 175 -0.092124 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.103245D-01
MO Center= 1.8D-02, 1.7D-01, 7.4D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.588021 1 Zn py 16 0.389956 1 Zn py
19 0.326606 1 Zn py 177 -0.224015 3 S py
180 -0.194825 3 S py 140 -0.175038 2 S py
152 0.169652 2 S dxy 143 -0.164073 2 S py
189 -0.112513 3 S dxy 174 -0.104456 3 S py
Vector 36 Occ=0.000000D+00 E=-1.296855D-01
MO Center= -1.4D+00, 1.6D-01, 1.9D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.428171 2 S s 7 -1.067891 1 Zn s
8 0.790748 1 Zn s 4 0.594738 1 Zn s
133 0.415018 2 S px 142 0.355189 2 S px
169 0.336418 3 S s 24 0.259476 1 Zn px
5 0.250919 1 Zn s 124 -0.217956 2 S s
Vector 37 Occ=0.000000D+00 E=-1.168865D-01
MO Center= 8.9D-01, 1.5D-01, 1.1D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.542490 1 Zn px 169 0.464584 3 S s
8 0.415163 1 Zn s 162 -0.378166 3 S s
24 0.347275 1 Zn px 7 -0.253102 1 Zn s
161 -0.228058 3 S s 4 0.223644 1 Zn s
125 0.218686 2 S s 124 0.216071 2 S s
Vector 38 Occ=0.000000D+00 E=-9.024991D-02
MO Center= -8.5D-01, 1.6D-01, -6.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.782807 1 Zn py 134 0.527630 2 S py
25 -0.321939 1 Zn py 16 -0.187520 1 Zn py
152 -0.166218 2 S dxy 19 -0.155120 1 Zn py
171 0.142403 3 S py 140 -0.123093 2 S py
55 0.105657 1 Zn dxy 189 0.083261 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.972351D-02
MO Center= -6.6D-01, 1.6D-01, 5.0D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.801971 1 Zn pz 135 0.489404 2 S pz
26 -0.340641 1 Zn pz 17 -0.185888 1 Zn pz
172 0.174619 3 S pz 20 -0.153950 1 Zn pz
153 -0.151772 2 S dxz 141 -0.116717 2 S pz
190 0.097910 3 S dxz 56 0.074486 1 Zn dxz
Vector 40 Occ=0.000000D+00 E=-7.254179D-02
MO Center= -1.4D+00, 1.7D-01, 1.1D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.699554 2 S px 132 1.518631 2 S s
169 -1.442144 3 S s 24 1.236938 1 Zn px
7 0.607644 1 Zn s 8 -0.523115 1 Zn s
179 0.488539 3 S px 59 -0.397402 1 Zn dzz
57 -0.341748 1 Zn dyy 170 -0.338558 3 S px
Vector 41 Occ=0.000000D+00 E=-5.936157D-02
MO Center= 2.3D-01, 1.6D-01, 4.1D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.240739 2 S pz 172 -0.985744 3 S pz
144 -0.309474 2 S pz 29 -0.291321 1 Zn pz
181 0.280021 3 S pz 56 0.194665 1 Zn dxz
141 -0.150209 2 S pz 178 0.143278 3 S pz
153 -0.093689 2 S dxz 138 -0.086543 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.853445D-02
MO Center= 2.4D-01, 1.3D-01, -1.5D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.281943 2 S py 171 -0.915748 3 S py
28 -0.400529 1 Zn py 143 -0.304155 2 S py
180 0.290851 3 S py 132 -0.243063 2 S s
169 0.225069 3 S s 24 -0.200698 1 Zn px
55 0.200255 1 Zn dxy 140 -0.149091 2 S py
Vector 43 Occ=0.000000D+00 E=-5.621349D-02
MO Center= 1.6D+00, 1.9D-01, 1.1D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.189860 2 S s 169 -4.824361 3 S s
24 4.155836 1 Zn px 170 2.547118 3 S px
133 1.707953 2 S px 142 0.805140 2 S px
27 0.570324 1 Zn px 7 0.463088 1 Zn s
8 -0.438900 1 Zn s 15 0.362581 1 Zn px
Vector 44 Occ=0.000000D+00 E=-4.236464D-02
MO Center= -1.0D-01, 1.6D-01, 2.3D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.664330 1 Zn dyz 155 0.365174 2 S dyz
192 0.202924 3 S dyz 52 -0.167323 1 Zn dyz
40 -0.146103 1 Zn dyz 34 -0.115580 1 Zn dyz
149 0.088292 2 S dyz 116 -0.054015 1 Zn gyyyz
118 -0.054060 1 Zn gyzzz 186 0.053884 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.185210D-02
MO Center= -1.2D-01, 1.6D-01, -9.8D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.855711 1 Zn dyy 59 -0.799178 1 Zn dzz
132 -0.704388 2 S s 169 0.506755 3 S s
24 -0.452552 1 Zn px 133 -0.289702 2 S px
170 -0.239967 3 S px 156 -0.187389 2 S dzz
154 0.176279 2 S dyy 27 -0.102166 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.474577D-02
MO Center= -6.4D-01, 1.3D-01, 2.4D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.368222 1 Zn s 8 -3.534412 1 Zn s
169 1.870772 3 S s 54 -1.599309 1 Zn dxx
59 -1.145854 1 Zn dzz 57 -1.119763 1 Zn dyy
133 -0.990718 2 S px 132 0.914917 2 S s
142 0.727196 2 S px 179 -0.712471 3 S px
Vector 47 Occ=0.000000D+00 E=-2.131359D-02
MO Center= 6.3D-01, 1.4D-01, 3.7D-07, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.361231 3 S s 27 2.318414 1 Zn px
132 2.102067 2 S s 7 -1.335521 1 Zn s
125 -1.062583 2 S s 170 -0.724785 3 S px
8 0.694276 1 Zn s 162 0.681011 3 S s
54 0.470021 1 Zn dxx 179 0.372014 3 S px
Vector 48 Occ=0.000000D+00 E=-1.994489D-02
MO Center= 2.7D-01, 1.5D-01, -3.6D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.985252 3 S pz 29 -1.625520 1 Zn pz
135 1.529735 2 S pz 181 -0.659617 3 S pz
26 -0.513890 1 Zn pz 144 -0.291379 2 S pz
56 0.223487 1 Zn dxz 153 -0.168839 2 S dxz
178 -0.128553 3 S pz 141 -0.095255 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.882273D-02
MO Center= 4.0D-01, 2.0D-01, 3.0D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.072984 3 S py 28 -1.604826 1 Zn py
134 1.425165 2 S py 180 -0.754976 3 S py
25 -0.498919 1 Zn py 55 0.292424 1 Zn dxy
143 -0.227257 2 S py 152 -0.187966 2 S dxy
177 -0.144790 3 S py 174 -0.093485 3 S py
Vector 50 Occ=0.000000D+00 E=-2.077301D-03
MO Center= 5.9D-02, 1.3D-01, -1.5D-06, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.253238 1 Zn dxy 143 0.830924 2 S py
180 -0.805342 3 S py 134 -0.578434 2 S py
152 -0.485652 2 S dxy 189 -0.319887 3 S dxy
25 0.257802 1 Zn py 169 0.236326 3 S s
31 -0.195021 1 Zn dxy 132 -0.191534 2 S s
Vector 51 Occ=0.000000D+00 E=-1.726576D-03
MO Center= 4.1D-02, 1.5D-01, 1.4D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.262109 1 Zn dxz 144 0.828230 2 S pz
181 -0.823746 3 S pz 135 -0.487764 2 S pz
153 -0.463169 2 S dxz 190 -0.362771 3 S dxz
32 -0.194689 1 Zn dxz 147 -0.150207 2 S dxz
29 0.147692 1 Zn pz 26 0.136072 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.138770D-02
MO Center= -1.7D-01, 1.1D-01, -2.5D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 19.924225 1 Zn s 169 -10.399549 3 S s
132 -6.378584 2 S s 170 3.856315 3 S px
133 -3.703153 2 S px 24 1.622175 1 Zn px
8 -1.608846 1 Zn s 57 -0.957803 1 Zn dyy
59 -0.932614 1 Zn dzz 179 0.847381 3 S px
Vector 53 Occ=0.000000D+00 E= 3.545748D-02
MO Center= 4.4D-01, 1.5D-01, -4.6D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.822012 2 S s 7 -5.857718 1 Zn s
24 4.971500 1 Zn px 169 -2.994848 3 S s
142 1.866176 2 S px 179 1.625009 3 S px
27 1.423115 1 Zn px 170 -1.414154 3 S px
125 1.066534 2 S s 15 0.952263 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.688278D-02
MO Center= 4.3D-02, 2.1D-01, 3.1D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677117 1 Zn py 16 -0.911873 1 Zn py
171 -0.762138 3 S py 19 -0.743216 1 Zn py
134 -0.653501 2 S py 28 -0.615012 1 Zn py
7 0.533123 1 Zn s 13 -0.304547 1 Zn py
88 0.278448 1 Zn fyzz 86 0.275836 1 Zn fyyy
Vector 55 Occ=0.000000D+00 E= 4.833021D-02
MO Center= 4.9D-02, 1.5D-01, -2.6D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.682866 1 Zn pz 17 -0.910520 1 Zn pz
172 -0.749271 3 S pz 20 -0.741923 1 Zn pz
135 -0.676806 2 S pz 29 -0.605611 1 Zn pz
14 -0.304366 1 Zn pz 89 0.278418 1 Zn fzzz
87 0.275875 1 Zn fyyz 82 0.235777 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.412576D-02
MO Center= -1.7D+00, 1.7D-01, -2.5D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.231508 1 Zn px 169 -14.538246 3 S s
132 13.903796 2 S s 133 5.512195 2 S px
170 4.304820 3 S px 7 2.690416 1 Zn s
162 -1.419791 3 S s 179 1.285815 3 S px
59 -1.014433 1 Zn dzz 57 -0.981042 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.894700D-02
MO Center= 1.8D+00, 1.6D-01, -2.0D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -7.173939 3 S s 24 6.819999 1 Zn px
132 5.605858 2 S s 170 3.958830 3 S px
7 -2.699940 1 Zn s 162 2.450750 3 S s
57 2.280755 1 Zn dyy 59 2.284646 1 Zn dzz
125 2.268640 2 S s 142 2.076325 2 S px
Vector 58 Occ=0.000000D+00 E= 1.323511D-01
MO Center= -1.7D+00, 1.7D-01, 1.5D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.456269 2 S dyz 58 -0.498396 1 Zn dyz
192 -0.418788 3 S dyz 149 0.334323 2 S dyz
84 -0.123477 1 Zn fxyz 186 -0.089064 3 S dyz
52 0.036193 1 Zn dyz 40 0.035981 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.329108D-01
MO Center= -1.7D+00, 1.7D-01, -6.5D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.746030 2 S dyy 156 -0.711061 2 S dzz
7 0.534397 1 Zn s 57 -0.420235 1 Zn dyy
142 -0.242649 2 S px 169 -0.237920 3 S s
162 -0.233724 3 S s 193 0.218543 3 S dzz
179 0.214491 3 S px 4 -0.195587 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.583440D-01
MO Center= -1.8D+00, 1.8D-01, 8.3D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.765153 2 S py 134 -2.457358 2 S py
140 -0.817729 2 S py 180 -0.785444 3 S py
28 0.486742 1 Zn py 152 -0.394060 2 S dxy
171 0.368936 3 S py 177 0.325224 3 S py
49 0.145331 1 Zn dxy 25 0.140200 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.614244D-01
MO Center= -1.5D+00, 1.7D-01, -8.1D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.663640 2 S pz 135 -2.296882 2 S pz
181 -1.144900 3 S pz 141 -0.797378 2 S pz
172 0.703196 3 S pz 178 0.405921 3 S pz
29 0.372184 1 Zn pz 153 -0.341043 2 S dxz
50 0.146887 1 Zn dxz 138 -0.125937 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.754111D-01
MO Center= -5.1D-01, 1.7D-01, -3.0D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.722853 1 Zn s 54 -7.908998 1 Zn dxx
57 -3.923766 1 Zn dyy 59 -3.909702 1 Zn dzz
142 3.731681 2 S px 179 -3.093673 3 S px
162 3.069034 3 S s 8 -3.044730 1 Zn s
132 2.543984 2 S s 125 2.500563 2 S s
Vector 63 Occ=0.000000D+00 E= 1.929142D-01
MO Center= 1.3D+00, 1.6D-01, 1.1D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.598759 3 S pz 172 2.419629 3 S pz
135 1.225718 2 S pz 144 -0.944396 2 S pz
29 -0.842905 1 Zn pz 178 0.735100 3 S pz
190 -0.633086 3 S dxz 153 0.598701 2 S dxz
141 0.257436 2 S pz 56 0.240026 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.991979D-01
MO Center= 1.6D+00, 1.4D-01, -7.7D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.732994 3 S py 171 -2.440958 3 S py
134 -0.902772 2 S py 177 -0.795474 3 S py
28 0.773222 1 Zn py 189 0.616350 3 S dxy
152 -0.598666 2 S dxy 143 0.535640 2 S py
55 -0.388250 1 Zn dxy 25 0.177327 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.253376D-01
MO Center= 1.8D+00, 1.5D-01, -4.1D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.489842 3 S dyz 58 -0.662459 1 Zn dyz
155 0.389116 2 S dyz 186 0.329522 3 S dyz
84 0.098003 1 Zn fxyz 149 0.096899 2 S dyz
52 0.074703 1 Zn dyz 40 0.049613 1 Zn dyz
109 0.025982 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.292989D-01
MO Center= 1.8D+00, 1.5D-01, 1.7D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.496746 3 S s 24 -1.191228 1 Zn px
7 -0.983888 1 Zn s 132 -0.820001 2 S s
193 -0.761883 3 S dzz 191 0.720526 3 S dyy
179 -0.580544 3 S px 59 0.551396 1 Zn dzz
142 -0.353445 2 S px 27 -0.204927 1 Zn px
Vector 67 Occ=0.000000D+00 E= 2.400695D-01
MO Center= 5.2D-01, 1.3D-01, -2.3D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -14.811933 3 S s 24 14.611534 1 Zn px
132 11.754658 2 S s 179 4.322829 3 S px
142 3.418162 2 S px 162 -1.956983 3 S s
7 1.712323 1 Zn s 170 1.720077 3 S px
27 1.662991 1 Zn px 133 1.204548 2 S px
Vector 68 Occ=0.000000D+00 E= 2.568151D-01
MO Center= -1.9D-01, 1.6D-01, 3.5D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.693841 2 S pz 181 1.442334 3 S pz
172 -1.268417 3 S pz 135 -1.245454 2 S pz
153 0.996581 2 S dxz 190 -0.743000 3 S dxz
56 0.549064 1 Zn dxz 29 0.478159 1 Zn pz
17 -0.473802 1 Zn pz 178 -0.462804 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.568839D-01
MO Center= -2.5D-01, 1.6D-01, -2.7D-07, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.771735 2 S py 180 1.379498 3 S py
171 -1.276655 3 S py 134 -1.261322 2 S py
152 1.030903 2 S dxy 55 0.819980 1 Zn dxy
189 -0.658868 3 S dxy 7 -0.534457 1 Zn s
177 -0.495264 3 S py 28 0.486189 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.782455D-01
MO Center= -5.1D-01, 1.6D-01, 9.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 16.949698 1 Zn s 169 -9.543716 3 S s
125 5.059889 2 S s 24 4.802039 1 Zn px
132 -3.941491 2 S s 170 3.944942 3 S px
57 -2.521760 1 Zn dyy 59 -2.518607 1 Zn dzz
124 -1.692453 2 S s 133 -1.493346 2 S px
Vector 71 Occ=0.000000D+00 E= 3.035910D-01
MO Center= 5.0D-01, 1.3D-01, 1.2D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -9.197715 1 Zn px 132 -8.941174 2 S s
7 8.578261 1 Zn s 162 6.147484 3 S s
125 -4.915285 2 S s 133 -3.188224 2 S px
169 2.053285 3 S s 161 -1.952060 3 S s
188 -1.593659 3 S dxx 57 -1.445899 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.685261D-01
MO Center= 3.9D-01, 1.5D-01, -1.3D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.670733 1 Zn dxz 181 -1.818182 3 S pz
144 1.472148 2 S pz 50 -1.228750 1 Zn dxz
190 1.093548 3 S dxz 153 0.825319 2 S dxz
172 0.616448 3 S pz 32 0.564618 1 Zn dxz
135 -0.431859 2 S pz 38 -0.334642 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.718619D-01
MO Center= 5.8D-01, 1.7D-01, 1.2D-06, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.609747 1 Zn dxy 180 -1.832830 3 S py
143 1.394213 2 S py 49 -1.248296 1 Zn dxy
189 1.153435 3 S dxy 152 0.737497 2 S dxy
171 0.633133 3 S py 31 0.577691 1 Zn dxy
24 0.467498 1 Zn px 134 -0.393669 2 S py
Vector 74 Occ=0.000000D+00 E= 3.895182D-01
MO Center= -1.5D-01, 1.6D-01, 5.4D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.441189 1 Zn dxx 4 2.533187 1 Zn s
5 2.374576 1 Zn s 169 -2.237140 3 S s
132 -1.712419 2 S s 57 1.636248 1 Zn dyy
59 1.613938 1 Zn dzz 170 1.280337 3 S px
133 -1.236816 2 S px 162 -1.052239 3 S s
Vector 75 Occ=0.000000D+00 E= 5.022117D-01
MO Center= 2.8D-02, 1.5D-01, 3.0D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709802 1 Zn dyz 58 -1.547587 1 Zn dyz
34 -1.363323 1 Zn dyz 40 0.659038 1 Zn dyz
109 0.275745 1 Zn gxxyz 116 0.275363 1 Zn gyyyz
118 0.274992 1 Zn gyzzz 46 -0.218602 1 Zn dyz
155 0.027016 2 S dyz 103 0.025125 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.023507D-01
MO Center= 2.8D-02, 1.5D-01, -8.5D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.369528 1 Zn dyy 53 -1.339845 1 Zn dzz
57 -0.811809 1 Zn dyy 59 0.735931 1 Zn dzz
35 0.697742 1 Zn dzz 33 -0.665205 1 Zn dyy
41 -0.338405 1 Zn dzz 39 0.320439 1 Zn dyy
162 -0.197057 3 S s 108 0.144443 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.375193D-01
MO Center= -1.0D+00, 1.5D-01, -1.8D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.170437 2 S s 162 11.174949 3 S s
54 -8.449734 1 Zn dxx 4 5.736710 1 Zn s
142 4.936015 2 S px 5 4.294713 1 Zn s
124 -2.941243 2 S s 179 -2.852918 3 S px
133 -2.064512 2 S px 161 -2.026187 3 S s
Vector 78 Occ=0.000000D+00 E= 5.604293D-01
MO Center= 9.8D-01, 1.4D-01, -3.1D-08, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.962129 3 S s 4 4.290038 1 Zn s
5 4.042955 1 Zn s 179 -3.764240 3 S px
7 -3.675905 1 Zn s 15 -2.777402 1 Zn px
57 2.767558 1 Zn dyy 59 2.770740 1 Zn dzz
18 -2.143875 1 Zn px 24 -2.154310 1 Zn px
Vector 79 Occ=0.000000D+00 E= 6.068329D-01
MO Center= 1.1D-01, 1.7D-01, 1.1D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.791948 1 Zn dxy 31 -1.293618 1 Zn dxy
55 -1.232386 1 Zn dxy 189 0.819794 3 S dxy
37 0.624387 1 Zn dxy 152 0.625578 2 S dxy
111 0.261578 1 Zn gxyyy 113 0.261053 1 Zn gxyzz
106 0.250763 1 Zn gxxxy 125 0.239200 2 S s
Vector 80 Occ=0.000000D+00 E= 6.085876D-01
MO Center= 8.4D-02, 1.5D-01, -1.1D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.803552 1 Zn dxz 32 -1.297435 1 Zn dxz
56 -1.254846 1 Zn dxz 190 0.792102 3 S dxz
153 0.634246 2 S dxz 38 0.625407 1 Zn dxz
112 0.262614 1 Zn gxyyz 114 0.262083 1 Zn gxzzz
107 0.251915 1 Zn gxxxz 172 0.235743 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.264634D-01
MO Center= 3.0D-01, 1.6D-01, -6.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.390384 1 Zn s 54 -12.339668 1 Zn dxx
162 9.725385 3 S s 5 -8.067189 1 Zn s
57 -7.481525 1 Zn dyy 59 -7.485927 1 Zn dzz
125 6.530850 2 S s 4 -6.257610 1 Zn s
179 -3.640465 3 S px 3 -3.242008 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.515233D-01
MO Center= 2.7D-02, 1.5D-01, -5.2D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.566311 1 Zn fxxy 16 1.552140 1 Zn py
25 -1.390243 1 Zn py 86 -1.386741 1 Zn fyyy
88 -1.382493 1 Zn fyzz 19 0.972155 1 Zn py
13 0.877854 1 Zn py 171 0.388571 3 S py
134 0.357473 2 S py 22 -0.353341 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.554621D-01
MO Center= 2.7D-02, 1.5D-01, 4.7D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.566862 1 Zn fxxz 17 1.551423 1 Zn pz
26 -1.387262 1 Zn pz 87 -1.388356 1 Zn fyyz
89 -1.383479 1 Zn fzzz 20 0.971153 1 Zn pz
14 0.877415 1 Zn pz 172 0.386554 3 S pz
135 0.357411 2 S pz 23 -0.353292 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.101363D-01
MO Center= 9.4D-02, 1.5D-01, -1.6D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.491147 1 Zn px 169 -7.355198 3 S s
132 5.990684 2 S s 170 2.283945 3 S px
15 -1.990956 1 Zn px 133 1.759846 2 S px
125 1.736984 2 S s 80 1.695764 1 Zn fxxx
83 1.663199 1 Zn fxyy 85 1.657040 1 Zn fxzz
Vector 85 Occ=0.000000D+00 E= 9.802074D-01
MO Center= 3.5D-02, 1.5D-01, -3.8D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.830546 1 Zn s 5 4.268603 1 Zn s
54 3.425083 1 Zn dxx 132 -2.992960 2 S s
7 2.663454 1 Zn s 162 2.467873 3 S s
48 -2.441049 1 Zn dxx 125 2.420383 2 S s
169 -1.932963 3 S s 57 1.827665 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.263619D+00
MO Center= -5.5D-01, 1.6D-01, 1.1D-08, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.849530 2 S s 162 -6.261411 3 S s
151 -3.117947 2 S dxx 24 3.097403 1 Zn px
154 -3.091385 2 S dyy 156 -3.084168 2 S dzz
191 2.235305 3 S dyy 193 2.239396 3 S dzz
188 2.166581 3 S dxx 7 1.235292 1 Zn s
Vector 87 Occ=0.000000D+00 E= 1.341326D+00
MO Center= -8.1D-01, 1.7D-01, 4.2D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.397087 2 S py 143 -1.323573 2 S py
81 1.281097 1 Zn fxxy 137 -1.251932 2 S py
134 0.887472 2 S py 180 -0.708401 3 S py
177 0.592904 3 S py 174 -0.573557 3 S py
171 0.550523 3 S py 86 -0.506122 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.345828D+00
MO Center= -5.6D-01, 1.6D-01, -4.7D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.320612 1 Zn fxxz 141 1.287588 2 S pz
144 -1.237009 2 S pz 138 -1.158514 2 S pz
135 0.842583 2 S pz 181 -0.822690 3 S pz
178 0.729713 3 S pz 175 -0.690443 3 S pz
172 0.615062 3 S pz 87 -0.541018 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.376756D+00
MO Center= 3.0D-02, 1.5D-01, -8.6D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.951103 1 Zn fxyz 74 -0.273715 1 Zn fxyz
149 0.237870 2 S dyz 186 -0.232258 3 S dyz
64 0.108666 1 Zn fxyz 82 0.032562 1 Zn fxxz
87 -0.028233 1 Zn fyyz 181 -0.026241 3 S pz
155 -0.025969 2 S dyz
Vector 90 Occ=0.000000D+00 E= 1.376806D+00
MO Center= 3.0D-02, 1.5D-01, 2.4D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.987522 1 Zn fxyy 85 -1.962979 1 Zn fxzz
125 0.205332 2 S s 162 0.201314 3 S s
73 -0.137125 1 Zn fxyy 75 0.136521 1 Zn fxzz
7 0.131707 1 Zn s 150 -0.128342 2 S dzz
185 -0.123595 3 S dyy 54 -0.112780 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 1.385081D+00
MO Center= 2.7D-02, 1.5D-01, 6.5D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.458189 1 Zn fyzz 86 -0.822299 1 Zn fyyy
78 -0.166142 1 Zn fyzz 19 0.074362 1 Zn py
16 -0.069039 1 Zn py 68 0.067870 1 Zn fyzz
76 0.055280 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.385082D+00
MO Center= 2.7D-02, 1.5D-01, 6.3D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.448066 1 Zn fyyz 89 -0.832372 1 Zn fzzz
77 -0.167364 1 Zn fyyz 20 0.077587 1 Zn pz
67 0.067602 1 Zn fyyz 17 -0.064600 1 Zn pz
79 0.054055 1 Zn fzzz 84 0.028973 1 Zn fxyz
Vector 93 Occ=0.000000D+00 E= 1.432191D+00
MO Center= 5.1D-01, 1.5D-01, 3.4D-08, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.388389 3 S s 125 11.731660 2 S s
7 6.815331 1 Zn s 54 -6.401389 1 Zn dxx
188 -4.068115 3 S dxx 191 -3.488083 3 S dyy
193 -3.495237 3 S dzz 151 -3.204171 2 S dxx
132 -2.970407 2 S s 154 -2.739038 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.442694D+00
MO Center= 1.7D-01, 1.6D-01, 1.2D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.443478 3 S pz 141 1.345340 2 S pz
175 1.297921 3 S pz 181 1.214231 3 S pz
138 -1.174577 2 S pz 144 -1.066344 2 S pz
172 -0.667832 3 S pz 135 0.559806 2 S pz
82 -0.467237 1 Zn fxxz 50 0.411887 1 Zn dxz
Vector 95 Occ=0.000000D+00 E= 1.445662D+00
MO Center= 2.4D-01, 1.6D-01, -1.0D-07, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -1.410288 3 S py 140 1.282650 2 S py
174 1.287332 3 S py 180 1.204746 3 S py
137 -1.111727 2 S py 143 -1.006231 2 S py
81 -0.690839 1 Zn fxxy 171 -0.667495 3 S py
134 0.520399 2 S py 162 -0.490579 3 S s
Vector 96 Occ=0.000000D+00 E= 1.547258D+00
MO Center= -3.3D-01, 1.6D-01, 5.7D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.241019 1 Zn s 5 3.216554 1 Zn s
7 -2.833221 1 Zn s 54 2.278136 1 Zn dxx
169 2.272929 3 S s 57 2.079799 1 Zn dyy
59 2.080741 1 Zn dzz 24 -1.897883 1 Zn px
3 1.780810 1 Zn s 132 -1.637620 2 S s
Vector 97 Occ=0.000000D+00 E= 1.599486D+00
MO Center= 1.8D-01, 1.6D-01, -1.0D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.969732 1 Zn s 5 10.860170 1 Zn s
7 -9.116700 1 Zn s 54 8.543850 1 Zn dxx
57 7.186875 1 Zn dyy 59 7.186427 1 Zn dzz
3 6.778987 1 Zn s 48 5.838467 1 Zn dxx
51 5.028389 1 Zn dyy 53 5.025751 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.601252D+00
MO Center= 3.9D-01, 1.6D-01, 1.5D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.752852 1 Zn fxxz 178 -1.280024 3 S pz
175 1.042114 3 S pz 181 1.010064 3 S pz
141 -0.886850 2 S pz 144 0.753462 2 S pz
138 0.714012 2 S pz 172 -0.661086 3 S pz
89 -0.509441 1 Zn fzzz 135 -0.509825 2 S pz
Vector 99 Occ=0.000000D+00 E= 1.603001D+00
MO Center= 5.6D-01, 1.5D-01, -5.4D-08, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.608688 1 Zn s 5 1.894335 1 Zn s
81 1.682415 1 Zn fxxy 7 -1.575379 1 Zn s
54 1.458024 1 Zn dxx 177 -1.345356 3 S py
57 1.250995 1 Zn dyy 59 1.250431 1 Zn dzz
3 1.173485 1 Zn s 174 1.107964 3 S py
Vector 100 Occ=0.000000D+00 E= 1.829550D+00
MO Center= -1.5D+00, 1.7D-01, 5.5D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.828224 1 Zn dxx 48 1.616647 1 Zn dxx
162 -1.560911 3 S s 139 -1.266299 2 S px
4 1.192478 1 Zn s 125 -1.114434 2 S s
176 1.118967 3 S px 169 -0.912652 3 S s
148 0.875440 2 S dyy 3 0.843855 1 Zn s
Vector 101 Occ=0.000000D+00 E= 1.831894D+00
MO Center= -2.2D+00, 1.7D-01, -4.1D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.902011 2 S dyz 155 -1.220369 2 S dyz
84 -0.573136 1 Zn fxyz 58 0.146532 1 Zn dyz
186 -0.038885 3 S dyz
Vector 102 Occ=0.000000D+00 E= 1.836379D+00
MO Center= -9.7D-01, 1.7D-01, -5.6D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.402670 1 Zn dxx 48 2.249816 1 Zn dxx
162 -2.023562 3 S s 139 -1.762745 2 S px
176 1.571331 3 S px 4 1.527566 1 Zn s
125 -1.383129 2 S s 169 -1.224981 3 S s
3 1.115129 1 Zn s 136 0.931501 2 S px
Vector 103 Occ=0.000000D+00 E= 1.905528D+00
MO Center= 2.2D+00, 1.5D-01, -9.4D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.906867 3 S dyz 192 -1.219245 3 S dyz
84 0.542997 1 Zn fxyz 58 0.151070 1 Zn dyz
149 0.069693 2 S dyz 155 -0.053235 2 S dyz
40 0.029487 1 Zn dyz 34 -0.028753 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.907126D+00
MO Center= 2.1D+00, 1.5D-01, 4.0D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.958501 3 S dzz 185 0.945729 3 S dyy
191 -0.609223 3 S dyy 193 0.608737 3 S dzz
83 0.372866 1 Zn fxyy 24 0.230721 1 Zn px
169 -0.226316 3 S s 85 -0.169175 1 Zn fxzz
132 0.145063 2 S s 7 0.104467 1 Zn s
Vector 105 Occ=0.000000D+00 E= 1.963352D+00
MO Center= 4.8D-01, 1.5D-01, 1.2D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.972409 1 Zn px 169 -3.958577 3 S s
132 3.760429 2 S s 125 2.440490 2 S s
85 2.119169 1 Zn fxzz 83 2.095409 1 Zn fxyy
176 -2.049919 3 S px 15 -1.387750 1 Zn px
48 -1.284836 1 Zn dxx 188 1.061728 3 S dxx
Vector 106 Occ=0.000000D+00 E= 1.997426D+00
MO Center= -1.9D+00, 1.7D-01, -1.1D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.838886 2 S dxy 152 -1.563630 2 S dxy
81 0.890561 1 Zn fxxy 55 -0.473384 1 Zn dxy
86 -0.362824 1 Zn fyyy 88 -0.363839 1 Zn fyzz
49 -0.347564 1 Zn dxy 143 -0.311032 2 S py
37 -0.303280 1 Zn dxy 31 0.299850 1 Zn dxy
Vector 107 Occ=0.000000D+00 E= 2.006423D+00
MO Center= -1.9D+00, 1.7D-01, -9.2D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.828186 2 S dxz 153 -1.550530 2 S dxz
82 0.907804 1 Zn fxxz 56 -0.450610 1 Zn dxz
87 -0.370164 1 Zn fyyz 89 -0.371128 1 Zn fzzz
50 -0.322421 1 Zn dxz 144 -0.296560 2 S pz
32 0.275659 1 Zn dxz 38 -0.276713 1 Zn dxz
Vector 108 Occ=0.000000D+00 E= 2.058635D+00
MO Center= 1.9D+00, 1.5D-01, 6.6D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.845299 3 S dxz 190 -1.657447 3 S dxz
38 -1.000008 1 Zn dxz 32 0.906793 1 Zn dxz
50 -0.900105 1 Zn dxz 82 -0.617859 1 Zn fxxz
56 -0.479442 1 Zn dxz 153 -0.389334 2 S dxz
181 0.385371 3 S pz 147 0.376747 2 S dxz
Vector 109 Occ=0.000000D+00 E= 2.063316D+00
MO Center= 1.9D+00, 1.5D-01, -5.6D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.851065 3 S dxy 189 -1.660042 3 S dxy
37 -1.054831 1 Zn dxy 31 0.951587 1 Zn dxy
49 -0.924571 1 Zn dxy 81 -0.640929 1 Zn fxxy
55 -0.440823 1 Zn dxy 111 -0.373611 1 Zn gxyyy
113 -0.373800 1 Zn gxyzz 180 0.368504 3 S py
Vector 110 Occ=0.000000D+00 E= 2.085518D+00
MO Center= 2.8D-02, 1.5D-01, 6.4D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.677780 1 Zn dyz 34 -3.923613 1 Zn dyz
52 2.359058 1 Zn dyz 109 1.509258 1 Zn gxxyz
116 1.508159 1 Zn gyyyz 118 1.509651 1 Zn gyzzz
46 -1.369729 1 Zn dyz 58 -0.786661 1 Zn dyz
94 0.212960 1 Zn gxxyz 101 0.213385 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.085552D+00
MO Center= 2.8D-02, 1.5D-01, -3.2D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351349 1 Zn dyy 41 -2.326295 1 Zn dzz
33 -1.969391 1 Zn dyy 35 1.954124 1 Zn dzz
51 1.176874 1 Zn dyy 53 -1.182211 1 Zn dzz
115 0.759387 1 Zn gyyyy 108 0.753701 1 Zn gxxyy
110 -0.755511 1 Zn gxxzz 119 -0.749466 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.161725D+00
MO Center= 8.6D-02, 1.6D-01, 3.1D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.779755 1 Zn dxy 31 -4.055221 1 Zn dxy
49 2.717123 1 Zn dxy 111 1.530314 1 Zn gxyyy
113 1.532094 1 Zn gxyzz 106 1.521048 1 Zn gxxxy
43 -1.402869 1 Zn dxy 55 -1.359628 1 Zn dxy
183 0.349702 3 S dxy 180 0.317284 3 S py
Vector 113 Occ=0.000000D+00 E= 2.164635D+00
MO Center= 7.5D-02, 1.5D-01, -3.1D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.792018 1 Zn dxz 32 -4.066805 1 Zn dxz
50 2.728795 1 Zn dxz 112 1.533236 1 Zn gxyyz
114 1.535025 1 Zn gxzzz 107 1.523658 1 Zn gxxxz
44 -1.406320 1 Zn dxz 56 -1.353820 1 Zn dxz
184 0.323106 3 S dxz 181 0.311927 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.217685D+00
MO Center= -2.5D-01, 1.5D-01, 1.1D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.624997 1 Zn dxx 4 -3.665592 1 Zn s
5 -3.249980 1 Zn s 139 -2.452098 2 S px
125 -2.315531 2 S s 176 2.286196 3 S px
162 -2.188871 3 S s 36 2.086930 1 Zn dxx
35 1.821368 1 Zn dzz 33 1.798059 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.307683D+00
MO Center= 1.9D-01, 1.6D-01, 5.1D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -2.434876 3 S s 15 2.328115 1 Zn px
176 1.839809 3 S px 18 1.782572 1 Zn px
125 1.791072 2 S s 83 -1.777653 1 Zn fxyy
85 -1.779025 1 Zn fxzz 188 -1.400920 3 S dxx
12 1.098336 1 Zn px 179 1.067790 3 S px
Vector 116 Occ=0.000000D+00 E= 2.469143D+00
MO Center= 1.9D-01, 1.5D-01, 3.9D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.606414 3 S s 54 -3.880493 1 Zn dxx
125 3.891017 2 S s 36 2.448449 1 Zn dxx
7 -2.255484 1 Zn s 30 -2.264193 1 Zn dxx
169 1.960080 3 S s 161 -1.619248 3 S s
179 -1.440784 3 S px 132 1.247386 2 S s
Vector 117 Occ=0.000000D+00 E= 3.564953D+00
MO Center= -9.5D-01, 1.6D-01, 3.2D-12, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.935344 2 S s 124 6.321052 2 S s
161 -3.891476 3 S s 162 -3.306855 3 S s
151 -3.075855 2 S dxx 154 -3.029043 2 S dyy
156 -3.027205 2 S dzz 123 -2.608632 2 S s
145 -2.349204 2 S dxx 148 -2.347000 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.688353D+00
MO Center= 8.3D-01, 1.6D-01, 1.8D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.474049 3 S s 125 7.030056 2 S s
161 6.021422 3 S s 7 5.595699 1 Zn s
124 3.936787 2 S s 54 -3.866252 1 Zn dxx
188 -3.632608 3 S dxx 191 -3.447109 3 S dyy
193 -3.448554 3 S dzz 160 -2.744427 3 S s
Vector 119 Occ=0.000000D+00 E= 3.737523D+00
MO Center= 2.8D-02, 1.5D-01, -3.4D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.464399 1 Zn fxxy 76 1.412895 1 Zn fyyy
78 1.407921 1 Zn fyzz 13 -1.218040 1 Zn py
86 -0.937186 1 Zn fyyy 88 -0.935320 1 Zn fyzz
81 -0.924435 1 Zn fxxy 16 0.543895 1 Zn py
25 -0.509652 1 Zn py 22 -0.398474 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.740493D+00
MO Center= 2.8D-02, 1.5D-01, 3.1D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464832 1 Zn fxxz 77 1.414353 1 Zn fyyz
79 1.409381 1 Zn fzzz 14 -1.216645 1 Zn pz
87 -0.938931 1 Zn fyyz 89 -0.937056 1 Zn fzzz
82 -0.925962 1 Zn fxxz 17 0.544820 1 Zn pz
26 -0.509608 1 Zn pz 23 -0.397478 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940549D+00
MO Center= 1.2D-01, 1.5D-01, -2.2D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.339046 1 Zn px 162 -1.875104 3 S s
161 -1.752916 3 S s 132 1.733029 2 S s
169 -1.579494 3 S s 73 -1.517548 1 Zn fxyy
75 -1.509231 1 Zn fxzz 70 -1.243945 1 Zn fxxx
12 1.181269 1 Zn px 80 1.089951 1 Zn fxxx
Vector 122 Occ=0.000000D+00 E= 4.193189D+00
MO Center= 1.2D-02, 1.5D-01, 7.7D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.457558 1 Zn s 3 14.634694 1 Zn s
48 11.363680 1 Zn dxx 51 11.003925 1 Zn dyy
53 11.003607 1 Zn dzz 6 -10.593276 1 Zn s
5 9.300622 1 Zn s 7 -6.333737 1 Zn s
54 6.220510 1 Zn dxx 57 6.136400 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665882D+00
MO Center= 2.7D-02, 1.5D-01, -2.1D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.833807 1 Zn fyzz 88 -1.563083 1 Zn fyzz
76 -0.946349 1 Zn fyyy 86 0.526903 1 Zn fyyy
68 0.158660 1 Zn fyzz 66 -0.052999 1 Zn fyyy
19 -0.038943 1 Zn py 16 0.034696 1 Zn py
Vector 124 Occ=0.000000D+00 E= 4.665882D+00
MO Center= 2.7D-02, 1.5D-01, -2.1D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.837064 1 Zn fyyz 87 -1.565320 1 Zn fyyz
79 -0.943093 1 Zn fzzz 89 0.524666 1 Zn fzzz
67 0.158735 1 Zn fyyz 69 -0.052924 1 Zn fzzz
20 -0.038593 1 Zn pz 17 0.034128 1 Zn pz
Vector 125 Occ=0.000000D+00 E= 4.675429D+00
MO Center= 2.8D-02, 1.5D-01, -8.9D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635260 1 Zn fxyz 84 -2.584198 1 Zn fxyz
64 0.259960 1 Zn fxyz 192 0.085972 3 S dyz
155 -0.070707 2 S dyz 186 -0.045223 3 S dyz
149 0.039254 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675440D+00
MO Center= 2.8D-02, 1.5D-01, -3.2D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.318996 1 Zn fxyy 75 -2.316244 1 Zn fxzz
83 -1.294930 1 Zn fxyy 85 1.289282 1 Zn fxzz
63 0.129919 1 Zn fxyy 65 -0.130041 1 Zn fxzz
191 0.044318 3 S dyy 193 -0.041722 3 S dzz
154 -0.036844 2 S dyy 156 0.033863 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790901D+00
MO Center= 3.1D-02, 1.5D-01, 1.0D-07, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.969147 1 Zn fxxy 81 -1.802989 1 Zn fxxy
78 -0.773055 1 Zn fyzz 76 -0.756909 1 Zn fyyy
88 0.563040 1 Zn fyzz 86 0.554044 1 Zn fyyy
189 -0.286662 3 S dxy 152 0.246755 2 S dxy
61 0.169544 1 Zn fxxy 177 0.146310 3 S py
Vector 128 Occ=0.000000D+00 E= 4.792642D+00
MO Center= 3.1D-02, 1.5D-01, -1.0D-07, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.968586 1 Zn fxxz 82 -1.803049 1 Zn fxxz
79 -0.765480 1 Zn fzzz 77 -0.749593 1 Zn fyyz
89 0.558940 1 Zn fzzz 87 0.550090 1 Zn fyyz
190 -0.286290 3 S dxz 153 0.247427 2 S dxz
62 0.169712 1 Zn fxxz 178 0.145905 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092003D+00
MO Center= 2.8D-02, 1.5D-01, 1.0D-10, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.976697 1 Zn fxyy 85 1.983060 1 Zn fxzz
75 -1.717191 1 Zn fxzz 73 -1.706739 1 Zn fxyy
70 1.469517 1 Zn fxxx 15 -1.186510 1 Zn px
24 1.186095 1 Zn px 169 -1.134650 3 S s
162 1.124627 3 S s 132 0.860203 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993553D+00
MO Center= 2.8D-02, 1.5D-01, 3.2D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.290359 1 Zn dyz 40 -3.932919 1 Zn dyz
109 -3.378942 1 Zn gxxyz 116 -3.392438 1 Zn gyyyz
118 -3.388808 1 Zn gyzzz 46 1.671896 1 Zn dyz
52 -1.348274 1 Zn dyz 58 0.400177 1 Zn dyz
94 -0.064843 1 Zn gxxyz 103 -0.062951 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993560D+00
MO Center= 2.8D-02, 1.5D-01, -2.5D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.652808 1 Zn dyy 35 -2.637514 1 Zn dzz
39 -1.979767 1 Zn dyy 41 1.953129 1 Zn dzz
115 -1.706018 1 Zn gyyyy 108 -1.693414 1 Zn gxxyy
110 1.685480 1 Zn gxxzz 119 1.684577 1 Zn gzzzz
45 0.844282 1 Zn dyy 47 -0.827602 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051556D+00
MO Center= 2.5D-02, 1.5D-01, 4.3D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519257 1 Zn dxy 37 -4.160973 1 Zn dxy
111 -3.508453 1 Zn gxyyy 113 -3.504919 1 Zn gxyzz
106 -3.414707 1 Zn gxxxy 43 1.752803 1 Zn dxy
49 -1.619648 1 Zn dxy 55 0.662906 1 Zn dxy
180 -0.111447 3 S py 143 0.107531 2 S py
Vector 133 Occ=0.000000D+00 E= 6.053606D+00
MO Center= 2.5D-02, 1.5D-01, -4.3D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.520551 1 Zn dxz 38 -4.162425 1 Zn dxz
112 -3.509722 1 Zn gxyyz 114 -3.506198 1 Zn gxzzz
107 -3.416126 1 Zn gxxxz 44 1.753262 1 Zn dxz
50 -1.620182 1 Zn dxz 56 0.662779 1 Zn dxz
181 -0.111402 3 S pz 144 0.107546 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213726D+00
MO Center= 3.0D-02, 1.5D-01, 1.5D-10, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.592374 1 Zn dxx 36 -2.867114 1 Zn dxx
54 2.272090 1 Zn dxx 162 -2.258385 3 S s
105 -2.104726 1 Zn gxxxx 117 2.108246 1 Zn gyyzz
35 -1.813288 1 Zn dzz 125 -1.802661 2 S s
33 -1.788050 1 Zn dyy 48 -1.518598 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082945D+00
MO Center= 2.8D-02, 1.5D-01, 2.3D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.874334 1 Zn gyyzz 115 -0.874764 1 Zn gyyyy
108 0.718424 1 Zn gxxyy 102 -0.708389 1 Zn gyyzz
119 -0.660729 1 Zn gzzzz 110 -0.581414 1 Zn gxxzz
4 -0.455652 1 Zn s 48 -0.168870 1 Zn dxx
51 -0.164783 1 Zn dyy 53 -0.165367 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082969D+00
MO Center= 2.8D-02, 1.5D-01, 2.4D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.420185 1 Zn gyyyz 118 -2.987613 1 Zn gyzzz
109 -1.313524 1 Zn gxxyz 101 -0.526617 1 Zn gyyyz
103 0.459070 1 Zn gyzzz 94 0.201596 1 Zn gxxyz
112 0.050459 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084726D+00
MO Center= 2.8D-02, 1.5D-01, 3.3D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.737649 1 Zn gxyzz 111 -2.452704 1 Zn gxyyy
98 -1.035181 1 Zn gxyzz 96 0.378440 1 Zn gxyyy
106 0.219661 1 Zn gxxxy 108 -0.046574 1 Zn gxxyy
110 0.040348 1 Zn gxxzz 91 -0.032541 1 Zn gxxxy
Vector 138 Occ=0.000000D+00 E= 7.084733D+00
MO Center= 2.8D-02, 1.5D-01, 3.2D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.027845 1 Zn gxyyz 114 -2.167434 1 Zn gxzzz
97 -1.082014 1 Zn gxyyz 99 0.332364 1 Zn gxzzz
107 -0.186289 1 Zn gxxxz 109 0.085897 1 Zn gxxyz
116 -0.030020 1 Zn gyyyz 92 0.027567 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085392D+00
MO Center= 2.8D-02, 1.5D-01, -4.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.661552 1 Zn gxxyy 110 -3.609829 1 Zn gxxzz
117 -0.885311 1 Zn gyyzz 119 0.733194 1 Zn gzzzz
93 -0.573575 1 Zn gxxyy 95 0.544178 1 Zn gxxzz
115 -0.473831 1 Zn gyyyy 102 0.126689 1 Zn gyyzz
104 -0.117983 1 Zn gzzzz 4 0.094943 1 Zn s
Vector 140 Occ=0.000000D+00 E= 7.085410D+00
MO Center= 2.8D-02, 1.5D-01, -6.4D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.269669 1 Zn gxxyz 118 -1.785158 1 Zn gyzzz
94 -1.117488 1 Zn gxxyz 116 -0.628345 1 Zn gyyyz
103 0.275509 1 Zn gyzzz 101 0.097577 1 Zn gyyyz
112 -0.091783 1 Zn gxyyz 107 0.028840 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.096207D+00
MO Center= 2.8D-02, 1.5D-01, -1.1D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548021 1 Zn gxxxy 113 -2.958094 1 Zn gxyzz
111 -2.390876 1 Zn gxyyy 91 -0.528793 1 Zn gxxxy
98 0.469495 1 Zn gxyzz 96 0.382365 1 Zn gxyyy
31 -0.144627 1 Zn dxy 37 0.122684 1 Zn dxy
49 0.092238 1 Zn dxy 189 0.086893 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098273D+00
MO Center= 2.8D-02, 1.5D-01, 9.4D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549188 1 Zn gxxxz 114 -2.655337 1 Zn gxzzz
112 -2.174454 1 Zn gxyyz 92 -0.528952 1 Zn gxxxz
99 0.422672 1 Zn gxzzz 97 0.348823 1 Zn gxyyz
32 -0.143381 1 Zn dxz 38 0.121857 1 Zn dxz
50 0.091885 1 Zn dxz 190 0.086790 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178357D+00
MO Center= 2.8D-02, 1.5D-01, -6.9D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.874195 1 Zn gxxzz 108 2.770110 1 Zn gxxyy
105 -1.506476 1 Zn gxxxx 117 -0.974594 1 Zn gyyzz
3 0.734432 1 Zn s 48 -0.669325 1 Zn dxx
5 0.638483 1 Zn s 4 0.630202 1 Zn s
95 -0.606321 1 Zn gxxzz 93 -0.590525 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.047196D+00
MO Center= 2.9D-02, 1.5D-01, -3.4D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.375793 1 Zn s 3 27.335029 1 Zn s
6 -24.369802 1 Zn s 48 20.208720 1 Zn dxx
51 19.799089 1 Zn dyy 53 19.798408 1 Zn dzz
108 -17.452254 1 Zn gxxyy 110 -17.452839 1 Zn gxxzz
117 -17.446159 1 Zn gyyzz 39 -11.915659 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200293D+01
MO Center= -1.7D+00, 1.7D-01, 2.9D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.818310 2 S s 125 3.843112 2 S s
122 -2.994848 2 S s 145 -2.292073 2 S dxx
148 -2.281915 2 S dyy 150 -2.282323 2 S dzz
161 -1.791035 3 S s 154 -1.731168 2 S dyy
156 -1.730989 2 S dzz 151 -1.704785 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.209177D+01
MO Center= 1.7D+00, 1.5D-01, -2.0D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.768416 3 S s 162 4.690282 3 S s
159 -2.993935 3 S s 125 2.413606 2 S s
182 -2.330232 3 S dxx 185 -2.324654 3 S dyy
187 -2.323081 3 S dzz 7 2.060905 1 Zn s
188 -1.883967 3 S dxx 191 -1.871988 3 S dyy
Vector 147 Occ=0.000000D+00 E= 1.542230D+01
MO Center= 2.7D-02, 1.5D-01, -6.2D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.519122 1 Zn gxxyy 115 1.510609 1 Zn gyyyy
119 -1.466316 1 Zn gzzzz 110 -1.457321 1 Zn gxxzz
39 1.352081 1 Zn dyy 41 -1.322779 1 Zn dzz
95 0.934280 1 Zn gxxzz 100 -0.924404 1 Zn gyyyy
104 0.926079 1 Zn gzzzz 93 -0.913999 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542230D+01
MO Center= 2.7D-02, 1.5D-01, -2.3D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.976508 1 Zn gxxyz 116 2.977146 1 Zn gyyyz
118 2.976831 1 Zn gyzzz 40 2.674914 1 Zn dyz
94 -1.848324 1 Zn gxxyz 101 -1.851058 1 Zn gyyyz
103 -1.849984 1 Zn gyzzz 34 -1.482930 1 Zn dyz
52 0.677211 1 Zn dyz 46 0.423772 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546391D+01
MO Center= -1.3D-01, 1.5D-01, -5.0D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.513703 1 Zn py 22 6.406838 1 Zn py
71 -5.203601 1 Zn fxxy 76 -5.197546 1 Zn fyyy
78 -5.195869 1 Zn fyzz 16 3.880870 1 Zn py
81 -3.399885 1 Zn fxxy 86 -3.403466 1 Zn fyyy
88 -3.404143 1 Zn fyzz 19 2.691905 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546483D+01
MO Center= -1.1D-01, 1.5D-01, 5.1D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.385267 1 Zn pz 23 5.444618 1 Zn pz
72 -4.419964 1 Zn fxxz 77 -4.418135 1 Zn fyyz
79 -4.416842 1 Zn fzzz 17 3.298196 1 Zn pz
82 -2.889593 1 Zn fxxz 87 -2.892021 1 Zn fyyz
89 -2.892548 1 Zn fzzz 107 2.725365 1 Zn gxxxz
Vector 151 Occ=0.000000D+00 E= 1.546786D+01
MO Center= 1.8D-01, 1.5D-01, -5.6D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.330903 1 Zn py 22 10.514652 1 Zn py
71 -8.567712 1 Zn fxxy 76 -8.523037 1 Zn fyyy
78 -8.519121 1 Zn fyzz 16 6.366907 1 Zn py
81 -5.574311 1 Zn fxxy 86 -5.586308 1 Zn fyyy
88 -5.587886 1 Zn fyzz 19 4.416662 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.546934D+01
MO Center= 1.7D-01, 1.5D-01, 6.1D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.951392 1 Zn pz 23 11.043849 1 Zn pz
72 -8.996850 1 Zn fxxz 77 -8.954579 1 Zn fyyz
79 -8.950558 1 Zn fzzz 17 6.687380 1 Zn pz
82 -5.855366 1 Zn fxxz 87 -5.866475 1 Zn fyyz
89 -5.868103 1 Zn fzzz 20 4.639052 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556920D+01
MO Center= -2.2D-02, 1.5D-01, 1.9D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.061710 1 Zn px 21 12.079397 1 Zn px
73 -9.980632 1 Zn fxyy 75 -9.952815 1 Zn fxzz
70 -9.674027 1 Zn fxxx 15 7.199562 1 Zn px
80 -6.321722 1 Zn fxxx 83 -6.219519 1 Zn fxyy
85 -6.230947 1 Zn fxzz 18 4.895077 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558436D+01
MO Center= 5.1D-02, 1.5D-01, -2.4D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.190641 1 Zn gyyzz 119 1.603532 1 Zn gzzzz
48 -1.592228 1 Zn dxx 115 1.587221 1 Zn gyyyy
6 1.492603 1 Zn s 36 -1.407868 1 Zn dxx
41 1.369707 1 Zn dzz 39 1.355139 1 Zn dyy
12 1.275122 1 Zn px 35 -1.251804 1 Zn dzz
Vector 155 Occ=0.000000D+00 E= 1.560485D+01
MO Center= 2.8D-02, 1.5D-01, 2.2D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.601847 1 Zn fyzz 78 -1.519967 1 Zn fyzz
66 -0.874859 1 Zn fyyy 88 0.600262 1 Zn fyzz
76 0.483467 1 Zn fyyy 86 -0.220817 1 Zn fyyy
71 -0.031081 1 Zn fxxy 13 0.029326 1 Zn py
Vector 156 Occ=0.000000D+00 E= 1.560485D+01
MO Center= 2.8D-02, 1.5D-01, 1.5D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.613218 1 Zn fyyz 77 -1.485630 1 Zn fyyz
69 -0.863490 1 Zn fzzz 87 0.628993 1 Zn fyyz
79 0.517804 1 Zn fzzz 89 -0.192087 1 Zn fzzz
72 0.030580 1 Zn fxxz 14 -0.028409 1 Zn pz
17 -0.026556 1 Zn pz 23 -0.025155 1 Zn pz
Vector 157 Occ=0.000000D+00 E= 1.561120D+01
MO Center= 2.8D-02, 1.5D-01, 2.1D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258626 1 Zn fxyz 74 -2.459374 1 Zn fxyz
84 1.015272 1 Zn fxyz 192 -0.027336 3 S dyz
Vector 158 Occ=0.000000D+00 E= 1.561121D+01
MO Center= 2.8D-02, 1.5D-01, 2.4D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.132709 1 Zn fxyy 65 -2.125555 1 Zn fxzz
75 1.342256 1 Zn fxzz 73 -1.116911 1 Zn fxyy
83 0.579003 1 Zn fxyy 85 -0.436186 1 Zn fxzz
12 -0.160141 1 Zn px 21 -0.137392 1 Zn px
70 0.110658 1 Zn fxxx 15 -0.082275 1 Zn px
Vector 159 Occ=0.000000D+00 E= 1.564528D+01
MO Center= 5.3D-02, 1.5D-01, 1.8D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.719922 1 Zn gxxyy 110 7.731366 1 Zn gxxzz
117 7.294133 1 Zn gyyzz 6 7.132653 1 Zn s
4 -4.783548 1 Zn s 30 -4.103630 1 Zn dxx
105 4.083128 1 Zn gxxxx 33 -3.800097 1 Zn dyy
35 -3.806249 1 Zn dzz 51 -3.705912 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566892D+01
MO Center= 2.5D-02, 1.5D-01, -1.8D-07, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706179 1 Zn fxxy 71 -1.363198 1 Zn fxxy
81 0.863486 1 Zn fxxy 68 -0.679448 1 Zn fyzz
66 -0.655731 1 Zn fyyy 78 0.649950 1 Zn fyzz
76 0.636258 1 Zn fyyy 13 -0.329048 1 Zn py
22 -0.301863 1 Zn py 16 -0.151159 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.566900D+01
MO Center= 2.6D-02, 1.5D-01, 1.8D-07, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.706705 1 Zn fxxz 72 -1.365629 1 Zn fxxz
82 0.862399 1 Zn fxxz 69 -0.667780 1 Zn fzzz
67 -0.644174 1 Zn fyyz 79 0.641364 1 Zn fzzz
77 0.627737 1 Zn fyyz 14 -0.326400 1 Zn pz
23 -0.299490 1 Zn pz 17 -0.149885 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.583894D+01
MO Center= 2.8D-02, 1.5D-01, -4.1D-11, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.995315 1 Zn px 70 -2.687413 1 Zn fxxx
21 2.340318 1 Zn px 83 -2.045410 1 Zn fxyy
85 -2.046352 1 Zn fxzz 15 1.887054 1 Zn px
63 -1.722886 1 Zn fxyy 65 -1.726279 1 Zn fxzz
18 1.293119 1 Zn px 60 0.989265 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.700611D+01
MO Center= -2.1D+00, 1.7D-01, 1.1D-09, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.358861 2 S py 127 -1.195121 2 S py
137 -0.940261 2 S py 140 0.585922 2 S py
143 -0.411993 2 S py 134 0.251823 2 S py
167 -0.222522 3 S py 164 0.196720 3 S py
174 0.149506 3 S py 71 0.109103 1 Zn fxxy
Vector 164 Occ=0.000000D+00 E= 1.701228D+01
MO Center= -2.0D+00, 1.7D-01, -1.2D-09, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.349429 2 S pz 128 -1.186739 2 S pz
138 -0.933728 2 S pz 141 0.581396 2 S pz
144 -0.407804 2 S pz 168 -0.274445 3 S pz
135 0.248079 2 S pz 165 0.242277 3 S pz
175 0.185502 3 S pz 178 -0.107030 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.707023D+01
MO Center= 2.0D+00, 1.5D-01, 1.0D-10, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.350191 3 S pz 165 -1.186782 3 S pz
175 -0.937996 3 S pz 178 0.590354 3 S pz
181 -0.421199 3 S pz 131 0.276053 2 S pz
172 0.270257 3 S pz 128 -0.241749 2 S pz
138 -0.195874 2 S pz 72 0.161300 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707699D+01
MO Center= 2.1D+00, 1.5D-01, -1.3D-11, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.359359 3 S py 164 -1.195375 3 S py
174 -0.944626 3 S py 177 0.593907 3 S py
180 -0.422884 3 S py 171 0.270100 3 S py
130 0.224176 2 S py 127 -0.196150 2 S py
137 -0.159938 2 S py 71 0.156699 1 Zn fxxy
Vector 167 Occ=0.000000D+00 E= 1.724751D+01
MO Center= -7.6D-01, 1.6D-01, 1.2D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.149169 2 S px 24 1.048970 1 Zn px
169 -1.046049 3 S s 126 0.993595 2 S px
136 0.888408 2 S px 12 -0.858307 1 Zn px
132 0.818017 2 S s 166 -0.802044 3 S px
139 -0.744516 2 S px 163 0.695611 3 S px
Vector 168 Occ=0.000000D+00 E= 1.744260D+01
MO Center= 7.4D-01, 1.6D-01, 2.0D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.584600 3 S s 125 1.387801 2 S s
166 -1.163090 3 S px 176 -1.004579 3 S px
163 0.994999 3 S px 54 -0.983642 1 Zn dxx
173 0.960638 3 S px 129 0.815650 2 S px
139 0.733139 2 S px 7 -0.715110 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.934791D+01
MO Center= 2.8D-02, 1.5D-01, 4.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.699808 1 Zn gyyzz 117 -3.087191 1 Zn gyyzz
100 -1.047506 1 Zn gyyyy 104 -0.850507 1 Zn gzzzz
93 0.597754 1 Zn gxxyy 95 -0.586141 1 Zn gxxzz
115 0.577375 1 Zn gyyyy 119 0.470554 1 Zn gzzzz
110 0.334205 1 Zn gxxzz 108 -0.310533 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 2.8D-02, 1.5D-01, 4.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.995786 1 Zn gyyyz 103 -3.602182 1 Zn gyzzz
116 -2.174314 1 Zn gyyyz 118 1.960886 1 Zn gyzzz
94 -1.182713 1 Zn gxxyz 109 0.644095 1 Zn gxxyz
97 0.047711 1 Zn gxyyz 112 -0.025966 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.934944D+01
MO Center= 2.8D-02, 1.5D-01, 6.5D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.990359 1 Zn gxyzz 113 -4.349647 1 Zn gxyzz
96 -2.844498 1 Zn gxyyy 111 1.547315 1 Zn gxyyy
91 0.181892 1 Zn gxxxy 106 -0.100061 1 Zn gxxxy
93 -0.042614 1 Zn gxxyy 95 0.038090 1 Zn gxxzz
Vector 172 Occ=0.000000D+00 E= 1.934944D+01
MO Center= 2.8D-02, 1.5D-01, 6.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.253556 1 Zn gxyyz 112 -4.491291 1 Zn gxyyz
99 -2.582736 1 Zn gxzzz 114 1.406451 1 Zn gxzzz
92 -0.169234 1 Zn gxxxz 107 0.093110 1 Zn gxxxz
94 0.080356 1 Zn gxxyz 109 -0.043742 1 Zn gxxyz
101 -0.029855 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935072D+01
MO Center= 2.8D-02, 1.5D-01, -1.5D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.339117 1 Zn gxxyy 95 -4.275795 1 Zn gxxzz
108 -2.364565 1 Zn gxxyy 110 2.324770 1 Zn gxxzz
104 0.843846 1 Zn gzzzz 102 -0.791748 1 Zn gyyzz
100 -0.591370 1 Zn gyyyy 119 -0.460658 1 Zn gzzzz
117 0.427643 1 Zn gyyzz 115 0.319969 1 Zn gyyyy
Vector 174 Occ=0.000000D+00 E= 1.935072D+01
MO Center= 2.8D-02, 1.5D-01, -1.5D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.615382 1 Zn gxxyz 109 -4.689592 1 Zn gxxyz
103 -1.956876 1 Zn gyzzz 118 1.064548 1 Zn gyzzz
101 -0.913717 1 Zn gyyyz 116 0.496795 1 Zn gyyyz
97 -0.092811 1 Zn gxyyz 112 0.050508 1 Zn gxyyz
92 0.034485 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935830D+01
MO Center= 2.8D-02, 1.5D-01, 5.0D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.102580 1 Zn gxxxy 98 -3.426108 1 Zn gxyzz
96 -2.945077 1 Zn gxyyy 106 -2.252501 1 Zn gxxxy
113 1.851909 1 Zn gxyzz 111 1.590007 1 Zn gxyyy
93 -0.086112 1 Zn gxxyy 108 0.046879 1 Zn gxxyy
37 -0.037224 1 Zn dxy 189 -0.036273 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.935898D+01
MO Center= 2.8D-02, 1.5D-01, -7.6D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.103349 1 Zn gxxxz 99 -3.178079 1 Zn gxzzz
97 -2.730494 1 Zn gxyyz 107 -2.252909 1 Zn gxxxz
114 1.717160 1 Zn gxzzz 112 1.473460 1 Zn gxyyz
94 -0.070487 1 Zn gxxyz 109 0.038491 1 Zn gxxyz
38 -0.037059 1 Zn dxz 190 -0.036264 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941106D+01
MO Center= 2.7D-02, 1.5D-01, -3.1D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.895584 1 Zn gxxzz 93 3.821955 1 Zn gxxyy
110 -2.182061 1 Zn gxxzz 108 -2.141821 1 Zn gxxyy
90 -1.323935 1 Zn gxxxx 102 -0.990038 1 Zn gyyzz
105 0.755041 1 Zn gxxxx 104 -0.502131 1 Zn gzzzz
48 0.493718 1 Zn dxx 100 -0.489743 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488839D+01
MO Center= 2.8D-02, 1.5D-01, 4.6D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073268 1 Zn py 71 -4.078405 1 Zn fxxy
76 -4.082907 1 Zn fyyy 78 -4.082935 1 Zn fyzz
61 -3.744927 1 Zn fxxy 66 -3.743212 1 Zn fyyy
68 -3.743215 1 Zn fyzz 22 2.948158 1 Zn py
10 1.761061 1 Zn py 16 1.751454 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.488949D+01
MO Center= 2.8D-02, 1.5D-01, -4.7D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073822 1 Zn pz 72 -4.078780 1 Zn fxxz
77 -4.083290 1 Zn fyyz 79 -4.083273 1 Zn fzzz
62 -3.744947 1 Zn fxxz 67 -3.743248 1 Zn fyyz
69 -3.743266 1 Zn fzzz 23 2.948583 1 Zn pz
11 1.761102 1 Zn pz 17 1.751713 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502945D+01
MO Center= 2.8D-02, 1.5D-01, -3.8D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.260652 1 Zn px 70 -4.233339 1 Zn fxxx
73 -4.185914 1 Zn fxyy 75 -4.185939 1 Zn fxzz
60 -3.752682 1 Zn fxxx 63 -3.768096 1 Zn fxyy
65 -3.768081 1 Zn fxzz 21 3.085527 1 Zn px
15 1.865581 1 Zn px 9 1.775750 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134635D+01
MO Center= 2.8D-02, 1.5D-01, -4.6D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.358888 1 Zn dyy 47 -11.231540 1 Zn dzz
33 -8.642955 1 Zn dyy 35 8.541069 1 Zn dzz
95 -7.334528 1 Zn gxxzz 100 7.338374 1 Zn gyyyy
93 7.258295 1 Zn gxxyy 104 -7.254566 1 Zn gzzzz
110 -5.425749 1 Zn gxxzz 115 5.431385 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134636D+01
MO Center= 2.8D-02, 1.5D-01, -1.4D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591473 1 Zn dyz 34 -17.184820 1 Zn dyz
94 14.593498 1 Zn gxxyz 101 14.593594 1 Zn gyyyz
103 14.593637 1 Zn gyzzz 109 10.798974 1 Zn gxxyz
116 10.798899 1 Zn gyyyz 118 10.798865 1 Zn gyzzz
40 -9.562493 1 Zn dyz 52 0.297477 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136508D+01
MO Center= 2.8D-02, 1.5D-01, 5.5D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581941 1 Zn dxy 31 -17.237739 1 Zn dxy
91 14.593026 1 Zn gxxxy 96 14.595897 1 Zn gxyyy
98 14.595971 1 Zn gxyzz 106 10.828339 1 Zn gxxxy
111 10.824378 1 Zn gxyyy 113 10.824324 1 Zn gxyzz
37 -9.516119 1 Zn dxy 49 0.347963 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136536D+01
MO Center= 2.8D-02, 1.5D-01, -5.5D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582621 1 Zn dxz 32 -17.238164 1 Zn dxz
92 14.593482 1 Zn gxxxz 97 14.596323 1 Zn gxyyz
99 14.596397 1 Zn gxzzz 107 10.828585 1 Zn gxxxz
112 10.824645 1 Zn gxyyz 114 10.824590 1 Zn gxzzz
38 -9.516489 1 Zn dxz 50 0.347927 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140555D+01
MO Center= 2.8D-02, 1.5D-01, 1.2D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027948 1 Zn dxx 30 -10.010393 1 Zn dxx
102 -8.468207 1 Zn gyyzz 90 8.406964 1 Zn gxxxx
47 -6.611867 1 Zn dzz 45 -6.393409 1 Zn dyy
117 -6.345435 1 Zn gyyzz 105 6.269056 1 Zn gxxxx
36 -5.434992 1 Zn dxx 35 5.133778 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674196D+01
MO Center= 2.8D-02, 1.5D-01, 9.2D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.979796 1 Zn gxxyy 110 27.980901 1 Zn gxxzz
117 27.974825 1 Zn gyyzz 30 -21.147548 1 Zn dxx
33 -21.147430 1 Zn dyy 35 -21.149180 1 Zn dzz
93 20.628261 1 Zn gxxyy 95 20.629733 1 Zn gxxzz
102 20.625430 1 Zn gyyzz 6 17.225835 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430661D+01
MO Center= 2.8D-02, 1.5D-01, 2.1D-12, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955628 1 Zn s 30 -26.473398 1 Zn dxx
33 -26.404491 1 Zn dyy 35 -26.404512 1 Zn dzz
108 25.681908 1 Zn gxxyy 110 25.681942 1 Zn gxxzz
117 25.654699 1 Zn gyyzz 3 20.810006 1 Zn s
6 20.210025 1 Zn s 5 -15.781300 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942605D+02
MO Center= -1.6D+00, 1.7D-01, -3.0D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.806031 2 S s 122 -1.609784 2 S s
120 -1.439251 2 S s 124 1.082459 2 S s
125 0.873807 2 S s 123 0.792731 2 S s
158 -0.734004 3 S s 159 0.653276 3 S s
157 0.585064 3 S s 145 -0.544907 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943435D+02
MO Center= 1.6D+00, 1.5D-01, -3.6D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.806449 3 S s 159 -1.612029 3 S s
157 -1.439332 3 S s 162 1.087506 3 S s
161 1.069642 3 S s 160 0.782640 3 S s
121 0.734615 2 S s 122 -0.656498 2 S s
125 0.597474 2 S s 120 -0.585196 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475180D+02
MO Center= 2.8D-02, 1.5D-01, 1.6D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913936D+01
MO Center= -2.2D+00, 1.7D-01, 3.5D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654160 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910496D+01
MO Center= 2.2D+00, 1.5D-01, -6.5D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654163 3 S s 157 0.410919 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246517D+01
MO Center= 2.8D-02, 1.5D-01, -4.8D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986481 1 Zn s 3 -0.045026 1 Zn s
4 0.033529 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744323D+01
MO Center= 2.8D-02, 1.5D-01, 9.5D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998881 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744244D+01
MO Center= 2.8D-02, 1.5D-01, -9.4D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998887 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744093D+01
MO Center= 2.8D-02, 1.5D-01, 2.2D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998855 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.220459D+00
MO Center= -2.2D+00, 1.7D-01, 2.0D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590866 2 S s 122 0.520976 2 S s
121 -0.320538 2 S s 120 -0.119601 2 S s
124 0.026679 2 S s
Vector 9 Occ=1.000000D+00 E=-8.186377D+00
MO Center= 2.2D+00, 1.5D-01, -2.8D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589584 3 S s 159 0.521813 3 S s
158 -0.320636 3 S s 157 -0.119629 3 S s
161 0.026827 3 S s
Vector 10 Occ=1.000000D+00 E=-6.178539D+00
MO Center= -2.2D+00, 1.7D-01, -2.5D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707351 2 S px 126 0.378187 2 S px
136 0.060084 2 S px
Vector 11 Occ=1.000000D+00 E=-6.177264D+00
MO Center= -2.2D+00, 1.7D-01, 7.0D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.708016 2 S py 127 0.377472 2 S py
137 0.059269 2 S py
Vector 12 Occ=1.000000D+00 E=-6.175877D+00
MO Center= -2.2D+00, 1.7D-01, -6.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707924 2 S pz 128 0.377796 2 S pz
138 0.058910 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.156916D+00
MO Center= 2.2D+00, 1.5D-01, 1.1D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707006 3 S py 164 0.378299 3 S py
174 0.059817 3 S py
Vector 14 Occ=1.000000D+00 E=-6.143950D+00
MO Center= 2.2D+00, 1.5D-01, -4.4D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707090 3 S px 163 0.378268 3 S px
173 0.060536 3 S px
Vector 15 Occ=1.000000D+00 E=-6.139153D+00
MO Center= 2.2D+00, 1.5D-01, 8.2D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707580 3 S pz 165 0.378190 3 S pz
175 0.058831 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.098417D+00
MO Center= 2.7D-02, 1.5D-01, -1.2D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622004 1 Zn s 4 0.314976 1 Zn s
5 -0.145995 1 Zn s 30 0.145834 1 Zn dxx
33 0.146257 1 Zn dyy 35 0.145707 1 Zn dzz
6 0.087470 1 Zn s 48 0.069403 1 Zn dxx
51 0.069083 1 Zn dyy 53 0.069096 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.490688D+00
MO Center= 2.7D-02, 1.5D-01, 1.3D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984678 1 Zn py 19 -0.026565 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.488585D+00
MO Center= 2.7D-02, 1.5D-01, -1.4D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984793 1 Zn pz 20 -0.026582 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.486950D+00
MO Center= 2.8D-02, 1.5D-01, 1.3D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985561 1 Zn px 18 -0.028062 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.248682D-01
MO Center= 1.5D+00, 1.5D-01, 5.1D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.637433 3 S s 160 -0.328463 3 S s
162 0.276519 3 S s 30 0.228829 1 Zn dxx
159 -0.202633 3 S s 124 0.190939 2 S s
35 -0.106761 1 Zn dzz 33 -0.105589 1 Zn dyy
123 -0.100290 2 S s 125 0.097293 2 S s
Vector 21 Occ=1.000000D+00 E=-8.948938D-01
MO Center= -1.5D+00, 1.7D-01, 5.3D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.635084 2 S s 123 -0.328188 2 S s
125 0.282349 2 S s 161 -0.249231 3 S s
122 -0.209589 2 S s 160 0.125897 3 S s
30 0.115938 1 Zn dxx 121 0.096354 2 S s
162 -0.088537 3 S s 159 0.078256 3 S s
Vector 22 Occ=1.000000D+00 E=-7.702231D-01
MO Center= 3.6D-02, 1.5D-01, -1.9D-08, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631609 1 Zn dxy 49 0.226149 1 Zn dxy
177 0.044216 3 S py 43 0.033908 1 Zn dxy
Vector 23 Occ=1.000000D+00 E=-7.682248D-01
MO Center= 2.7D-02, 1.5D-01, 2.4D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.870763 1 Zn dyy 35 -0.779961 1 Zn dzz
51 0.109693 1 Zn dyy 53 -0.095008 1 Zn dzz
30 -0.086120 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.681649D-01
MO Center= 2.7D-02, 1.5D-01, -3.8D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658600 1 Zn dyz 52 0.205684 1 Zn dyz
46 0.035560 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.663340D-01
MO Center= 2.9D-02, 1.5D-01, 1.8D-08, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632978 1 Zn dxz 50 0.226859 1 Zn dxz
44 0.034025 1 Zn dxz 178 0.034090 3 S pz
141 -0.029338 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.619417D-01
MO Center= 1.7D-02, 1.5D-01, -1.7D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.876024 1 Zn dxx 35 -0.537004 1 Zn dzz
33 -0.375411 1 Zn dyy 124 -0.170556 2 S s
161 -0.167708 3 S s 48 0.106288 1 Zn dxx
123 0.083477 2 S s 53 -0.082797 1 Zn dzz
160 0.079988 3 S s 176 -0.065970 3 S px
Vector 27 Occ=1.000000D+00 E=-5.737590D-01
MO Center= -3.3D-01, 1.6D-01, 9.4D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.354752 1 Zn s 139 -0.325637 2 S px
176 0.257908 3 S px 3 0.175428 1 Zn s
136 -0.171475 2 S px 125 0.168558 2 S s
35 -0.158694 1 Zn dzz 162 0.158053 3 S s
33 -0.151359 1 Zn dyy 30 0.134064 1 Zn dxx
Vector 28 Occ=1.000000D+00 E=-5.292847D-01
MO Center= 2.8D-01, 1.6D-01, 4.2D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.419594 3 S px 139 0.365257 2 S px
173 0.209677 3 S px 136 0.189435 2 S px
142 0.152710 2 S px 179 0.149137 3 S px
166 -0.145044 3 S px 162 0.131757 3 S s
15 -0.129138 1 Zn px 129 -0.128572 2 S px
Vector 29 Occ=1.000000D+00 E=-5.258320D-01
MO Center= 2.0D+00, 1.5D-01, -6.4D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.615267 3 S py 174 0.295813 3 S py
180 0.262161 3 S py 167 -0.202719 3 S py
31 -0.191138 1 Zn dxy 164 -0.106665 3 S py
171 -0.079719 3 S py 189 -0.059659 3 S dxy
16 0.052715 1 Zn py 19 0.047441 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.668098D-01
MO Center= 5.8D-01, 1.6D-01, 2.2D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.459077 3 S pz 141 0.328824 2 S pz
181 0.245144 3 S pz 175 0.221524 3 S pz
144 0.193870 2 S pz 138 0.160016 2 S pz
168 -0.153141 3 S pz 131 -0.110612 2 S pz
17 0.095667 1 Zn pz 20 0.084764 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.247180D-01
MO Center= -6.3D-01, 1.6D-01, 9.0D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.473739 2 S pz 178 -0.359852 3 S pz
144 0.260935 2 S pz 32 0.254624 1 Zn dxz
138 0.231362 2 S pz 181 -0.178037 3 S pz
175 -0.174509 3 S pz 131 -0.158712 2 S pz
168 0.119732 3 S pz 128 -0.084196 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.106331D-01
MO Center= -2.0D+00, 1.7D-01, -1.4D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.565017 2 S py 143 0.335593 2 S py
137 0.274658 2 S py 130 -0.190026 2 S py
31 0.181870 1 Zn dxy 127 -0.100892 2 S py
134 -0.085446 2 S py 177 -0.067672 3 S py
16 0.066908 1 Zn py 19 0.058692 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.598199D-01
MO Center= -6.5D-02, 1.4D-01, -9.9D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484608 1 Zn s 7 -0.356670 1 Zn s
139 0.327901 2 S px 176 -0.318623 3 S px
30 -0.290141 1 Zn dxx 142 0.244573 2 S px
124 0.214311 2 S s 179 -0.203165 3 S px
161 0.201352 3 S s 132 0.159992 2 S s
Vector 34 Occ=0.000000D+00 E=-2.116793D-01
MO Center= -3.5D-02, 1.7D-01, 8.5D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.586613 1 Zn py 16 0.397328 1 Zn py
19 0.332852 1 Zn py 140 -0.209849 2 S py
143 -0.203789 2 S py 177 -0.189021 3 S py
180 -0.164933 3 S py 189 -0.145219 3 S dxy
152 0.126772 2 S dxy 137 -0.098748 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055079D-01
MO Center= -2.5D-02, 1.5D-01, -7.4D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601046 1 Zn pz 17 0.391923 1 Zn pz
20 0.328657 1 Zn pz 144 -0.210195 2 S pz
178 -0.209492 3 S pz 141 -0.206638 2 S pz
181 -0.189184 3 S pz 153 0.133799 2 S dxz
190 -0.122414 3 S dxz 175 -0.098375 3 S pz
Vector 36 Occ=0.000000D+00 E=-1.266482D-01
MO Center= -9.4D-01, 1.6D-01, -3.1D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.131903 2 S s 7 -0.962134 1 Zn s
8 0.883039 1 Zn s 4 0.601430 1 Zn s
169 0.515002 3 S s 133 0.353413 2 S px
142 0.299219 2 S px 5 0.234508 1 Zn s
179 -0.230653 3 S px 170 -0.212955 3 S px
Vector 37 Occ=0.000000D+00 E=-1.163809D-01
MO Center= 5.1D-01, 1.5D-01, -1.3D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.568936 1 Zn px 169 0.543024 3 S s
162 -0.355262 3 S s 8 0.263571 1 Zn s
125 0.264837 2 S s 24 0.255584 1 Zn px
161 -0.243074 3 S s 132 -0.238444 2 S s
124 0.215211 2 S s 7 -0.201211 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.915666D-02
MO Center= -1.8D-01, 1.6D-01, -5.7D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828844 1 Zn py 134 0.381765 2 S py
25 -0.303177 1 Zn py 171 0.242774 3 S py
16 -0.194259 1 Zn py 19 -0.160827 1 Zn py
189 0.121649 3 S dxy 152 -0.109016 2 S dxy
140 -0.104227 2 S py 177 -0.081924 3 S py
Vector 39 Occ=0.000000D+00 E=-8.848943D-02
MO Center= -4.6D-01, 1.6D-01, 7.2D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.840919 1 Zn pz 135 0.433277 2 S pz
26 -0.309949 1 Zn pz 17 -0.191055 1 Zn pz
172 0.177431 3 S pz 20 -0.158373 1 Zn pz
153 -0.118155 2 S dxz 141 -0.107901 2 S pz
190 0.095878 3 S dxz 178 -0.070527 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.155666D-02
MO Center= -1.0D+00, 1.7D-01, -1.7D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.625826 2 S px 132 1.030754 2 S s
169 -1.015079 3 S s 24 0.833478 1 Zn px
170 -0.555611 3 S px 179 0.447439 3 S px
7 0.425132 1 Zn s 8 -0.382671 1 Zn s
59 -0.367913 1 Zn dzz 57 -0.345302 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.811542D-02
MO Center= 4.5D-02, 1.5D-01, -6.0D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.230982 2 S py 171 -1.078643 3 S py
143 -0.379883 2 S py 180 0.278776 3 S py
55 0.198043 1 Zn dxy 169 0.163937 3 S s
132 -0.160904 2 S s 140 -0.157363 2 S py
177 0.143667 3 S py 24 -0.142373 1 Zn px
Vector 42 Occ=0.000000D+00 E=-5.608211D-02
MO Center= 8.5D-02, 1.6D-01, 2.3D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.313354 2 S pz 172 -1.020180 3 S pz
144 -0.402782 2 S pz 181 0.315408 3 S pz
29 -0.239750 1 Zn pz 56 0.185476 1 Zn dxz
141 -0.153751 2 S pz 178 0.139847 3 S pz
138 -0.089043 2 S pz 190 -0.082364 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.487771D-02
MO Center= 1.2D+00, 1.8D-01, -1.6D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.229683 2 S s 169 -5.215844 3 S s
24 4.373216 1 Zn px 170 2.519300 3 S px
133 2.047874 2 S px 142 0.649934 2 S px
27 0.504600 1 Zn px 179 0.408170 3 S px
15 0.360697 1 Zn px 59 0.217944 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.971499D-02
MO Center= 6.4D-02, 1.6D-01, 7.2D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697405 1 Zn dyz 192 0.261517 3 S dyz
155 0.214969 2 S dyz 52 -0.164467 1 Zn dyz
40 -0.146361 1 Zn dyz 34 -0.121594 1 Zn dyz
186 0.066590 3 S dyz 116 -0.054006 1 Zn gyyyz
118 -0.054039 1 Zn gyzzz 149 0.053771 2 S dyz
Vector 45 Occ=0.000000D+00 E=-3.936628D-02
MO Center= 6.0D-02, 1.6D-01, 7.5D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.181566 2 S s 59 -0.992413 1 Zn dzz
7 0.980217 1 Zn s 8 -0.716976 1 Zn s
24 0.697520 1 Zn px 57 0.649333 1 Zn dyy
169 -0.600492 3 S s 170 0.520914 3 S px
54 -0.309857 1 Zn dxx 142 0.233933 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314410D-02
MO Center= -3.9D-01, 1.1D-01, -1.4D-06, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.124007 1 Zn s 8 -3.523191 1 Zn s
54 -1.610818 1 Zn dxx 132 1.574458 2 S s
169 1.427874 3 S s 57 -1.255755 1 Zn dyy
59 -0.908118 1 Zn dzz 142 0.788957 2 S px
179 -0.718981 3 S px 133 -0.583480 2 S px
Vector 47 Occ=0.000000D+00 E=-1.941231D-02
MO Center= 1.1D-01, 1.8D-01, 2.0D-06, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.850909 3 S py 134 1.759102 2 S py
28 -1.639532 1 Zn py 25 -0.557085 1 Zn py
180 -0.508761 3 S py 143 -0.482547 2 S py
189 0.126462 3 S dxy 177 -0.118320 3 S py
152 -0.116196 2 S dxy 140 -0.111860 2 S py
Vector 48 Occ=0.000000D+00 E=-1.898076D-02
MO Center= 4.0D-01, 1.7D-01, 1.2D-06, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.359941 1 Zn px 169 -2.316916 3 S s
132 2.037835 2 S s 125 -1.012357 2 S s
162 0.756118 3 S s 170 -0.647638 3 S px
7 -0.592317 1 Zn s 8 0.383040 1 Zn s
133 -0.355269 2 S px 179 0.278943 3 S px
Vector 49 Occ=0.000000D+00 E=-1.784997D-02
MO Center= 3.0D-01, 1.5D-01, -2.6D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.999056 3 S pz 135 1.670431 2 S pz
29 -1.631203 1 Zn pz 181 -0.629085 3 S pz
26 -0.555849 1 Zn pz 144 -0.428944 2 S pz
178 -0.123485 3 S pz 153 -0.120566 2 S dxz
190 0.107405 3 S dxz 141 -0.101516 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.708570D-04
MO Center= 3.2D-02, 1.3D-01, -1.5D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.313550 1 Zn dxy 180 -0.878437 3 S py
143 0.834666 2 S py 189 -0.421157 3 S dxy
152 -0.371317 2 S dxy 171 0.341073 3 S py
134 -0.282121 2 S py 169 0.239462 3 S s
132 -0.213013 2 S s 31 -0.201905 1 Zn dxy
Vector 51 Occ=0.000000D+00 E= 9.822019D-03
MO Center= 2.7D-02, 1.5D-01, 2.0D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.364838 1 Zn dxz 181 -0.902055 3 S pz
144 0.860423 2 S pz 153 -0.400409 2 S dxz
135 -0.368491 2 S pz 190 -0.361318 3 S dxz
172 0.251117 3 S pz 32 -0.195157 1 Zn dxz
147 -0.136397 2 S dxz 184 -0.131355 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.167772D-02
MO Center= -2.5D-01, 9.6D-02, -6.6D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.241901 1 Zn s 169 -9.755470 3 S s
132 -7.142121 2 S s 133 -3.880054 2 S px
170 3.762466 3 S px 8 -1.692715 1 Zn s
59 -1.001257 1 Zn dzz 24 0.993128 1 Zn px
57 -0.973149 1 Zn dyy 179 0.762553 3 S px
Vector 53 Occ=0.000000D+00 E= 3.863596D-02
MO Center= 4.4D-01, 1.6D-01, -3.2D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.435394 2 S s 24 5.819283 1 Zn px
7 -4.536736 1 Zn s 169 -4.040382 3 S s
142 1.904273 2 S px 179 1.750901 3 S px
27 1.481877 1 Zn px 170 -1.099839 3 S px
162 -1.024328 3 S s 125 1.001926 2 S s
Vector 54 Occ=0.000000D+00 E= 4.649520D-02
MO Center= 7.3D-02, 2.1D-01, 3.0D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.678729 1 Zn py 16 -0.905812 1 Zn py
19 -0.738448 1 Zn py 171 -0.705750 3 S py
134 -0.689229 2 S py 28 -0.626495 1 Zn py
7 0.528541 1 Zn s 13 -0.303119 1 Zn py
88 0.276421 1 Zn fyzz 86 0.274260 1 Zn fyyy
Vector 55 Occ=0.000000D+00 E= 4.854483D-02
MO Center= 5.7D-02, 1.5D-01, -2.6D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.678830 1 Zn pz 17 -0.912794 1 Zn pz
20 -0.744006 1 Zn pz 172 -0.728405 3 S pz
135 -0.679259 2 S pz 29 -0.621746 1 Zn pz
14 -0.304956 1 Zn pz 89 0.277408 1 Zn fzzz
87 0.275242 1 Zn fyyz 82 0.236123 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.757964D-02
MO Center= -7.6D-01, 1.7D-01, -8.0D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.183533 1 Zn px 169 -16.142594 3 S s
132 14.021609 2 S s 133 5.317836 2 S px
170 5.308283 3 S px 7 3.002406 1 Zn s
18 -0.965405 1 Zn px 162 -0.835829 3 S s
179 0.813603 3 S px 27 0.731159 1 Zn px
Vector 57 Occ=0.000000D+00 E= 9.772867D-02
MO Center= 8.5D-01, 1.6D-01, -7.4D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.904838 3 S s 7 3.486073 1 Zn s
24 -3.415551 1 Zn px 170 -2.813480 3 S px
162 -2.654212 3 S s 132 -2.585755 2 S s
59 -2.529131 1 Zn dzz 125 -2.529178 2 S s
57 -2.473853 1 Zn dyy 142 -2.290215 2 S px
Vector 58 Occ=0.000000D+00 E= 1.681374D-01
MO Center= 4.8D-01, 1.7D-01, 7.5D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.289770 3 S py 171 -1.863132 3 S py
143 -1.799656 2 S py 134 1.321921 2 S py
177 -0.701355 3 S py 140 0.607322 2 S py
189 0.242417 3 S dxy 49 -0.163216 1 Zn dxy
28 0.129385 1 Zn py 174 -0.109378 3 S py
Vector 59 Occ=0.000000D+00 E= 1.746590D-01
MO Center= -8.4D-01, 1.7D-01, -1.3D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.445859 2 S pz 135 -1.976336 2 S pz
181 -1.607728 3 S pz 172 1.139002 3 S pz
141 -0.784146 2 S pz 178 0.538645 3 S pz
153 -0.236682 2 S dxz 29 0.190003 1 Zn pz
50 0.163139 1 Zn dxz 138 -0.116631 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761075D-01
MO Center= -3.0D-01, 1.8D-01, 1.2D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.348486 1 Zn s 54 -7.574784 1 Zn dxx
59 -3.729517 1 Zn dzz 57 -3.665606 1 Zn dyy
142 3.608657 2 S px 179 -3.066333 3 S px
8 -2.910942 1 Zn s 162 2.861815 3 S s
125 2.688005 2 S s 132 2.676256 2 S s
Vector 61 Occ=0.000000D+00 E= 1.782505D-01
MO Center= 7.0D-01, 1.6D-01, -7.6D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.269146 3 S dyz 155 -0.875620 2 S dyz
186 0.280555 3 S dyz 58 -0.197804 1 Zn dyz
149 -0.189511 2 S dyz 84 0.162500 1 Zn fxyz
144 0.036388 2 S pz 135 -0.031101 2 S pz
52 0.030361 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.801223D-01
MO Center= 5.2D-01, 1.6D-01, 1.2D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.369814 1 Zn s 54 -2.417728 1 Zn dxx
57 -1.566232 1 Zn dyy 59 -1.391712 1 Zn dzz
142 1.080994 2 S px 8 -1.009032 1 Zn s
162 0.735020 3 S s 125 0.717786 2 S s
193 -0.624411 3 S dzz 133 -0.594752 2 S px
Vector 63 Occ=0.000000D+00 E= 1.932996D-01
MO Center= -5.2D-01, 1.4D-01, -1.6D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.243350 2 S py 134 2.179721 2 S py
171 1.812835 3 S py 180 -1.672021 3 S py
28 -0.915796 1 Zn py 140 0.655709 2 S py
152 0.617412 2 S dxy 189 -0.597740 3 S dxy
177 0.462284 3 S py 25 -0.233814 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.027025D-01
MO Center= 7.7D-01, 1.6D-01, 8.8D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.417521 3 S pz 172 2.314446 3 S pz
135 1.678043 2 S pz 144 -1.571003 2 S pz
29 -0.906518 1 Zn pz 178 0.700223 3 S pz
190 -0.581517 3 S dxz 153 0.555534 2 S dxz
141 0.450823 2 S pz 26 -0.230913 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.257805D-01
MO Center= -7.7D-01, 1.6D-01, 3.5D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.270889 2 S dyz 192 0.865718 3 S dyz
58 -0.726019 1 Zn dyz 149 0.285146 2 S dyz
186 0.198017 3 S dyz 52 0.070363 1 Zn dyz
40 0.052469 1 Zn dyz 109 0.027550 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.265878D-01
MO Center= -7.4D-01, 1.6D-01, -5.2D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.180942 3 S s 7 -0.915863 1 Zn s
24 -0.802686 1 Zn px 156 0.634293 2 S dzz
154 -0.627249 2 S dyy 57 0.528088 1 Zn dyy
179 -0.461136 3 S px 132 -0.456295 2 S s
191 -0.438393 3 S dyy 193 0.425521 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409639D-01
MO Center= 5.3D-01, 1.4D-01, 5.2D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -14.665358 3 S s 24 14.560642 1 Zn px
132 11.811756 2 S s 179 4.311872 3 S px
142 3.434449 2 S px 162 -1.860136 3 S s
27 1.665287 1 Zn px 170 1.656210 3 S px
7 1.517446 1 Zn s 133 1.232991 2 S px
Vector 68 Occ=0.000000D+00 E= 2.620211D-01
MO Center= 3.3D-02, 1.5D-01, -4.9D-07, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.584530 3 S py 143 1.437100 2 S py
171 -1.223983 3 S py 134 -1.145970 2 S py
189 -0.921833 3 S dxy 152 0.892803 2 S dxy
7 -0.529855 1 Zn s 16 -0.476532 1 Zn py
28 0.448533 1 Zn py 140 -0.418695 2 S py
Vector 69 Occ=0.000000D+00 E= 2.742087D-01
MO Center= -1.5D-01, 1.6D-01, 1.2D-06, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.475515 2 S pz 181 1.351001 3 S pz
172 -1.101658 3 S pz 135 -1.077092 2 S pz
153 1.011169 2 S dxz 190 -0.855973 3 S dxz
17 -0.463991 1 Zn pz 178 -0.413537 3 S pz
29 0.407570 1 Zn pz 141 -0.382202 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.858039D-01
MO Center= -4.0D-01, 1.6D-01, -6.9D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.092710 1 Zn s 169 -8.747462 3 S s
132 -5.964677 2 S s 125 3.869203 2 S s
170 3.628008 3 S px 59 -2.664800 1 Zn dzz
57 -2.641445 1 Zn dyy 24 2.483122 1 Zn px
133 -2.259671 2 S px 124 -1.397923 2 S s
Vector 71 Occ=0.000000D+00 E= 3.021337D-01
MO Center= 2.9D-01, 1.3D-01, -7.1D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.001406 1 Zn px 132 7.769533 2 S s
162 -6.453587 3 S s 125 5.732175 2 S s
7 -4.906857 1 Zn s 169 -4.112382 3 S s
133 2.834551 2 S px 161 1.954308 3 S s
188 1.559524 3 S dxx 124 -1.449356 2 S s
Vector 72 Occ=0.000000D+00 E= 3.682601D-01
MO Center= -6.0D-02, 1.8D-01, 1.4D-06, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.696631 1 Zn dxy 180 -1.708476 3 S py
143 1.589126 2 S py 49 -1.254255 1 Zn dxy
152 1.007111 2 S dxy 189 0.927171 3 S dxy
31 0.576086 1 Zn dxy 171 0.546828 3 S py
134 -0.500416 2 S py 24 0.480788 1 Zn px
Vector 73 Occ=0.000000D+00 E= 3.781365D-01
MO Center= 2.3D-01, 1.5D-01, -1.2D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.671839 1 Zn dxz 181 -1.756841 3 S pz
144 1.493852 2 S pz 50 -1.295192 1 Zn dxz
190 1.028671 3 S dxz 153 0.893078 2 S dxz
32 0.598976 1 Zn dxz 172 0.576394 3 S pz
135 -0.444292 2 S pz 38 -0.346702 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.961636D-01
MO Center= 1.4D-02, 1.6D-01, -2.8D-08, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.753118 1 Zn dxx 4 2.578190 1 Zn s
5 2.475871 1 Zn s 169 -2.149778 3 S s
59 1.787686 1 Zn dzz 57 1.773932 1 Zn dyy
132 -1.544419 2 S s 170 1.282315 3 S px
133 -1.037894 2 S px 162 -0.986773 3 S s
Vector 75 Occ=0.000000D+00 E= 5.004404D-01
MO Center= 2.7D-02, 1.5D-01, 4.3D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710227 1 Zn dyz 58 -1.550938 1 Zn dyz
34 -1.364398 1 Zn dyz 40 0.659689 1 Zn dyz
109 0.275832 1 Zn gxxyz 116 0.275340 1 Zn gyyyz
118 0.275014 1 Zn gyzzz 46 -0.218807 1 Zn dyz
155 0.025418 2 S dyz 103 0.025147 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.005643D-01
MO Center= 2.7D-02, 1.5D-01, -8.2D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.367287 1 Zn dyy 53 -1.342477 1 Zn dzz
57 -0.832821 1 Zn dyy 59 0.718242 1 Zn dzz
35 0.703215 1 Zn dzz 33 -0.660817 1 Zn dyy
41 -0.341488 1 Zn dzz 39 0.318025 1 Zn dyy
162 -0.205643 3 S s 108 0.144942 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.430346D-01
MO Center= -5.7D-01, 1.5D-01, -5.4D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.547414 2 S s 162 12.511843 3 S s
54 -8.051197 1 Zn dxx 4 6.615143 1 Zn s
5 5.186825 1 Zn s 142 4.451173 2 S px
179 -3.532384 3 S px 124 -2.749654 2 S s
59 2.578348 1 Zn dzz 57 2.562745 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.633925D-01
MO Center= 4.4D-01, 1.4D-01, -1.9D-07, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.186504 3 S s 125 -4.290520 2 S s
179 -3.321411 3 S px 15 -3.013642 1 Zn px
4 2.481580 1 Zn s 142 -2.473286 2 S px
7 -2.447951 1 Zn s 5 2.407391 1 Zn s
18 -2.326416 1 Zn px 24 -1.954442 1 Zn px
Vector 79 Occ=0.000000D+00 E= 6.051660D-01
MO Center= 2.7D-02, 1.8D-01, 1.3D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792851 1 Zn dxy 31 -1.294184 1 Zn dxy
55 -1.229501 1 Zn dxy 189 0.766778 3 S dxy
152 0.685701 2 S dxy 37 0.623005 1 Zn dxy
111 0.260827 1 Zn gxyyy 113 0.260384 1 Zn gxyzz
106 0.249986 1 Zn gxxxy 171 0.243283 3 S py
Vector 80 Occ=0.000000D+00 E= 6.137265D-01
MO Center= 6.4D-02, 1.5D-01, -1.1D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.771639 1 Zn dxz 32 -1.280746 1 Zn dxz
56 -1.185142 1 Zn dxz 190 0.807568 3 S dxz
153 0.680847 2 S dxz 38 0.614577 1 Zn dxz
112 0.258010 1 Zn gxyyz 114 0.257565 1 Zn gxzzz
107 0.246632 1 Zn gxxxz 172 0.244228 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.257195D-01
MO Center= 2.1D-01, 1.6D-01, -2.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.584086 1 Zn s 54 -12.509050 1 Zn dxx
162 9.395466 3 S s 5 -8.173889 1 Zn s
57 -7.579022 1 Zn dyy 59 -7.578059 1 Zn dzz
125 7.111474 2 S s 4 -6.342125 1 Zn s
179 -3.487340 3 S px 3 -3.281953 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.503561D-01
MO Center= 2.6D-02, 1.5D-01, -5.2D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.568640 1 Zn fxxy 16 1.552755 1 Zn py
25 -1.391636 1 Zn py 86 -1.386233 1 Zn fyyy
88 -1.382474 1 Zn fyzz 19 0.972559 1 Zn py
13 0.877820 1 Zn py 171 0.384929 3 S py
134 0.360987 2 S py 22 -0.353432 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.540956D-01
MO Center= 2.6D-02, 1.5D-01, 4.9D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.568404 1 Zn fxxz 17 1.552365 1 Zn pz
26 -1.389459 1 Zn pz 87 -1.388123 1 Zn fyyz
89 -1.383765 1 Zn fzzz 20 0.971871 1 Zn pz
14 0.877629 1 Zn pz 172 0.386831 3 S pz
135 0.360274 2 S pz 23 -0.353404 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.111134D-01
MO Center= 5.5D-02, 1.5D-01, 4.5D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.500373 1 Zn px 169 -7.348980 3 S s
132 6.012304 2 S s 170 2.274477 3 S px
15 -1.972121 1 Zn px 133 1.753652 2 S px
125 1.738632 2 S s 80 1.689650 1 Zn fxxx
83 1.656601 1 Zn fxyy 85 1.658766 1 Zn fxzz
Vector 85 Occ=0.000000D+00 E= 9.818418D-01
MO Center= 3.6D-02, 1.5D-01, -1.1D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.882443 1 Zn s 5 4.315263 1 Zn s
54 3.471815 1 Zn dxx 132 -2.949882 2 S s
7 2.589113 1 Zn s 162 2.538952 3 S s
48 -2.437881 1 Zn dxx 125 2.257105 2 S s
169 -1.938099 3 S s 57 1.861788 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.273020D+00
MO Center= -2.3D-01, 1.6D-01, -3.2D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.681339 2 S s 162 -7.522886 3 S s
24 3.116674 1 Zn px 151 -2.818321 2 S dxx
154 -2.825126 2 S dyy 156 -2.824830 2 S dzz
191 2.537850 3 S dyy 188 2.518928 3 S dxx
193 2.521943 3 S dzz 123 -1.151848 2 S s
Vector 87 Occ=0.000000D+00 E= 1.349787D+00
MO Center= 2.3D-01, 1.7D-01, 5.7D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.402246 1 Zn fxxy 180 -1.102736 3 S py
177 1.072746 3 S py 174 -0.992778 3 S py
143 -0.914968 2 S py 140 0.892122 2 S py
137 -0.823939 2 S py 171 0.764633 3 S py
134 0.663523 2 S py 86 -0.550086 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.361994D+00
MO Center= -1.7D-01, 1.6D-01, -5.8D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.445091 1 Zn fxxz 141 1.057577 2 S pz
144 -1.043368 2 S pz 138 -0.971402 2 S pz
181 -0.921888 3 S pz 178 0.853902 3 S pz
175 -0.809851 3 S pz 135 0.729258 2 S pz
172 0.661543 3 S pz 87 -0.594957 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.374919D+00
MO Center= 3.7D-02, 1.5D-01, 2.9D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.956167 1 Zn fxyz 74 -0.275059 1 Zn fxyz
186 -0.238947 3 S dyz 149 0.215308 2 S dyz
64 0.108750 1 Zn fxyz 82 0.036493 1 Zn fxxz
181 -0.026630 3 S pz 87 -0.025811 1 Zn fyyz
Vector 90 Occ=0.000000D+00 E= 1.374957D+00
MO Center= 3.7D-02, 1.5D-01, -3.8D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.988349 1 Zn fxyy 85 -1.967727 1 Zn fxzz
125 -0.236527 2 S s 7 -0.150291 1 Zn s
162 -0.150329 3 S s 73 -0.137457 1 Zn fxyy
75 0.137564 1 Zn fxzz 54 0.136663 1 Zn dxx
187 0.122985 3 S dzz 148 0.119286 2 S dyy
Vector 91 Occ=0.000000D+00 E= 1.383166D+00
MO Center= 2.8D-02, 1.5D-01, 5.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.460427 1 Zn fyzz 86 -0.820550 1 Zn fyyy
78 -0.166869 1 Zn fyzz 19 0.073753 1 Zn py
16 -0.069576 1 Zn py 68 0.067898 1 Zn fyzz
76 0.055347 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.383169D+00
MO Center= 2.7D-02, 1.5D-01, 6.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.443921 1 Zn fyyz 89 -0.836737 1 Zn fzzz
77 -0.167838 1 Zn fyyz 20 0.079013 1 Zn pz
67 0.067496 1 Zn fyyz 17 -0.063312 1 Zn pz
79 0.054357 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.435423D+00
MO Center= 1.2D-01, 1.5D-01, -2.7D-08, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.847185 3 S s 125 12.401387 2 S s
7 6.810086 1 Zn s 54 -6.413545 1 Zn dxx
188 -3.866522 3 S dxx 151 -3.449303 2 S dxx
191 -3.311584 3 S dyy 193 -3.287989 3 S dzz
132 -3.015680 2 S s 154 -2.961470 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.448267D+00
MO Center= -1.8D-01, 1.6D-01, 3.8D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.471053 2 S py 177 -1.387295 3 S py
137 -1.315098 2 S py 174 1.218653 3 S py
143 -1.197717 2 S py 180 1.117436 3 S py
134 0.654294 2 S py 171 -0.594237 3 S py
49 0.430459 1 Zn dxy 55 -0.363883 1 Zn dxy
Vector 95 Occ=0.000000D+00 E= 1.465546D+00
MO Center= -6.5D-02, 1.6D-01, 9.8D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.440087 2 S pz 178 -1.400302 3 S pz
138 -1.275174 2 S pz 175 1.252935 3 S pz
144 -1.151493 2 S pz 181 1.147385 3 S pz
135 0.619599 2 S pz 172 -0.618146 3 S pz
50 0.416893 1 Zn dxz 56 -0.366434 1 Zn dxz
Vector 96 Occ=0.000000D+00 E= 1.551826D+00
MO Center= -2.1D-01, 1.6D-01, -2.8D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.058954 1 Zn s 5 3.092379 1 Zn s
7 -2.860625 1 Zn s 54 2.456477 1 Zn dxx
169 2.249482 3 S s 57 2.027222 1 Zn dyy
59 2.025183 1 Zn dzz 24 -1.846897 1 Zn px
3 1.752630 1 Zn s 142 -1.660880 2 S px
Vector 97 Occ=0.000000D+00 E= 1.598232D+00
MO Center= 1.4D-02, 1.6D-01, 2.9D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.542786 1 Zn s 5 6.202018 1 Zn s
7 -5.221100 1 Zn s 54 4.866859 1 Zn dxx
57 4.103086 1 Zn dyy 59 4.104592 1 Zn dzz
3 3.865011 1 Zn s 48 3.323645 1 Zn dxx
51 2.864107 1 Zn dyy 53 2.862501 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.599639D+00
MO Center= 1.1D-01, 1.5D-01, -1.7D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.615444 1 Zn s 5 9.160135 1 Zn s
7 -7.679257 1 Zn s 54 7.128632 1 Zn dxx
57 6.054460 1 Zn dyy 59 6.056293 1 Zn dzz
3 5.693762 1 Zn s 48 4.871395 1 Zn dxx
51 4.224516 1 Zn dyy 53 4.222156 1 Zn dzz
Vector 99 Occ=0.000000D+00 E= 1.611790D+00
MO Center= 2.3D-01, 1.6D-01, -7.5D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.716034 1 Zn fxxz 178 -1.244032 3 S pz
175 1.013804 3 S pz 141 -1.000588 2 S pz
181 0.986611 3 S pz 144 0.839804 2 S pz
138 0.818989 2 S pz 172 -0.652938 3 S pz
135 -0.562396 2 S pz 89 -0.497595 1 Zn fzzz
Vector 100 Occ=0.000000D+00 E= 1.840447D+00
MO Center= -1.8D-01, 1.6D-01, 1.9D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.026688 1 Zn dxx 48 2.833331 1 Zn dxx
162 -2.529597 3 S s 139 -2.144920 2 S px
176 1.994939 3 S px 4 1.982276 1 Zn s
125 -1.752332 2 S s 3 1.425750 1 Zn s
169 -1.306157 3 S s 136 1.148661 2 S px
Vector 101 Occ=0.000000D+00 E= 1.877945D+00
MO Center= -2.0D+00, 1.7D-01, 1.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.863827 2 S dyz 155 -1.182326 2 S dyz
84 -0.614571 1 Zn fxyz 186 -0.380639 3 S dyz
192 0.237511 3 S dyz 58 0.113701 1 Zn dyz
Vector 102 Occ=0.000000D+00 E= 1.878227D+00
MO Center= -2.0D+00, 1.7D-01, 5.7D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.942795 2 S dyy 150 -0.927711 2 S dzz
154 -0.618913 2 S dyy 156 0.568006 2 S dzz
85 0.340803 1 Zn fxzz 83 -0.263346 1 Zn fxyy
185 -0.172776 3 S dyy 187 0.168092 3 S dzz
193 -0.117622 3 S dzz 169 -0.112578 3 S s
Vector 103 Occ=0.000000D+00 E= 1.889377D+00
MO Center= 2.0D+00, 1.5D-01, 5.3D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.867269 3 S dyz 192 -1.199267 3 S dyz
84 0.457206 1 Zn fxyz 149 0.409497 2 S dyz
155 -0.268214 2 S dyz 58 0.175227 1 Zn dyz
40 0.028604 1 Zn dyz 34 -0.028349 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.890514D+00
MO Center= 1.9D+00, 1.5D-01, -2.4D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.939152 3 S dyy 187 -0.900704 3 S dzz
193 0.644157 3 S dzz 169 0.620493 3 S s
191 -0.537387 3 S dyy 24 -0.528465 1 Zn px
85 -0.461556 1 Zn fxzz 7 -0.423104 1 Zn s
139 0.397379 2 S px 48 -0.351817 1 Zn dxx
Vector 105 Occ=0.000000D+00 E= 1.962964D+00
MO Center= 3.6D-01, 1.5D-01, 2.2D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.026133 1 Zn px 169 -4.068041 3 S s
132 3.726900 2 S s 125 2.443857 2 S s
83 2.156586 1 Zn fxyy 85 2.117307 1 Zn fxzz
176 -1.953413 3 S px 15 -1.411086 1 Zn px
48 -1.124193 1 Zn dxx 18 -1.062174 1 Zn px
Vector 106 Occ=0.000000D+00 E= 2.021051D+00
MO Center= -1.1D+00, 1.7D-01, 2.8D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.618030 2 S dxy 152 -1.346757 2 S dxy
81 1.039288 1 Zn fxxy 183 -0.829046 3 S dxy
189 0.724327 3 S dxy 86 -0.426377 1 Zn fyyy
88 -0.427445 1 Zn fyzz 55 -0.243361 1 Zn dxy
16 0.236990 1 Zn py 19 0.220564 1 Zn py
Vector 107 Occ=0.000000D+00 E= 2.025564D+00
MO Center= -1.8D+00, 1.7D-01, -9.9D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.802811 2 S dxz 153 -1.517417 2 S dxz
82 0.924975 1 Zn fxxz 56 -0.402270 1 Zn dxz
184 -0.384486 3 S dxz 87 -0.378527 1 Zn fyyz
89 -0.379443 1 Zn fzzz 190 0.324996 3 S dxz
50 -0.274875 1 Zn dxz 144 -0.264537 2 S pz
Vector 108 Occ=0.000000D+00 E= 2.042478D+00
MO Center= 1.1D+00, 1.5D-01, -1.1D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.671059 3 S dxy 189 -1.508114 3 S dxy
37 -0.974117 1 Zn dxy 146 0.941287 2 S dxy
49 -0.919785 1 Zn dxy 31 0.894459 1 Zn dxy
152 -0.855665 2 S dxy 55 -0.616322 1 Zn dxy
180 0.448176 3 S py 143 -0.380828 2 S py
Vector 109 Occ=0.000000D+00 E= 2.065390D+00
MO Center= 1.7D+00, 1.5D-01, 6.3D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.819407 3 S dxz 190 -1.635676 3 S dxz
38 -1.097967 1 Zn dxz 32 0.992342 1 Zn dxz
50 -0.965875 1 Zn dxz 82 -0.548155 1 Zn fxxz
147 0.499554 2 S dxz 153 -0.495661 2 S dxz
56 -0.482447 1 Zn dxz 181 0.395591 3 S pz
Vector 110 Occ=0.000000D+00 E= 2.084480D+00
MO Center= 2.8D-02, 1.5D-01, 1.5D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.678408 1 Zn dyz 34 -3.924010 1 Zn dyz
52 2.358956 1 Zn dyz 109 1.509821 1 Zn gxxyz
116 1.508790 1 Zn gyyyz 118 1.510196 1 Zn gyzzz
46 -1.369993 1 Zn dyz 58 -0.786768 1 Zn dyz
94 0.212879 1 Zn gxxyz 101 0.213410 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.084524D+00
MO Center= 2.8D-02, 1.5D-01, -3.0D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.347433 1 Zn dyy 41 -2.330891 1 Zn dzz
33 -1.966900 1 Zn dyy 35 1.957056 1 Zn dzz
51 1.176851 1 Zn dyy 53 -1.182161 1 Zn dzz
115 0.757656 1 Zn gyyyy 108 0.753287 1 Zn gxxyy
110 -0.756503 1 Zn gxxzz 119 -0.751799 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.160209D+00
MO Center= 5.9D-02, 1.6D-01, 3.1D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.807318 1 Zn dxy 31 -4.079843 1 Zn dxy
49 2.740554 1 Zn dxy 111 1.540420 1 Zn gxyyy
113 1.542124 1 Zn gxyzz 106 1.529755 1 Zn gxxxy
43 -1.411156 1 Zn dxy 55 -1.352414 1 Zn dxy
180 0.306568 3 S py 143 -0.294874 2 S py
Vector 113 Occ=0.000000D+00 E= 2.165492D+00
MO Center= 8.4D-02, 1.5D-01, -3.1D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.774761 1 Zn dxz 32 -4.050685 1 Zn dxz
50 2.714297 1 Zn dxz 112 1.527705 1 Zn gxyyz
114 1.529407 1 Zn gxzzz 107 1.519093 1 Zn gxxxz
44 -1.401352 1 Zn dxz 56 -1.365778 1 Zn dxz
184 0.350746 3 S dxz 181 0.319393 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.221893D+00
MO Center= -1.2D-02, 1.5D-01, -1.5D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.688036 1 Zn dxx 4 -3.687682 1 Zn s
5 -3.249465 1 Zn s 176 2.444243 3 S px
162 -2.388687 3 S s 139 -2.345306 2 S px
36 2.141146 1 Zn dxx 125 -2.143633 2 S s
35 1.836729 1 Zn dzz 33 1.817336 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.311970D+00
MO Center= 9.0D-02, 1.6D-01, -1.8D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -2.401849 3 S s 15 2.330074 1 Zn px
125 1.930608 2 S s 18 1.781466 1 Zn px
85 -1.783981 1 Zn fxzz 83 -1.773409 1 Zn fxyy
176 1.648450 3 S px 188 -1.290057 3 S dxx
139 1.210327 2 S px 161 1.140533 3 S s
Vector 116 Occ=0.000000D+00 E= 2.470710D+00
MO Center= 3.6D-02, 1.5D-01, 1.9D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.489295 3 S s 125 4.100077 2 S s
54 -3.901236 1 Zn dxx 36 2.439122 1 Zn dxx
30 -2.243824 1 Zn dxx 7 -2.216896 1 Zn s
169 1.949448 3 S s 161 -1.578498 3 S s
179 -1.391974 3 S px 142 1.286256 2 S px
Vector 117 Occ=0.000000D+00 E= 3.579791D+00
MO Center= -2.7D-01, 1.6D-01, 5.9D-11, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.582513 2 S s 125 5.595919 2 S s
162 -4.869566 3 S s 161 -4.829247 3 S s
151 -2.597163 2 S dxx 154 -2.559793 2 S dyy
156 -2.559776 2 S dzz 188 2.279930 3 S dxx
123 -2.257017 2 S s 191 2.225886 3 S dyy
Vector 118 Occ=0.000000D+00 E= 3.692666D+00
MO Center= 1.7D-01, 1.6D-01, 2.6D-09, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.833778 3 S s 125 8.019052 2 S s
7 5.723110 1 Zn s 161 5.319794 3 S s
124 4.921590 2 S s 54 -3.903805 1 Zn dxx
188 -3.305451 3 S dxx 191 -3.144569 3 S dyy
193 -3.140082 3 S dzz 151 -3.049544 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.736887D+00
MO Center= 2.8D-02, 1.5D-01, -4.0D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.465210 1 Zn fxxy 76 1.412952 1 Zn fyyy
78 1.408279 1 Zn fyzz 13 -1.218535 1 Zn py
86 -0.936880 1 Zn fyyy 88 -0.934949 1 Zn fyzz
81 -0.923931 1 Zn fxxy 16 0.543640 1 Zn py
25 -0.509687 1 Zn py 22 -0.398804 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.740077D+00
MO Center= 2.8D-02, 1.5D-01, 3.6D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.465070 1 Zn fxxz 77 1.414966 1 Zn fyyz
79 1.410288 1 Zn fzzz 14 -1.217883 1 Zn pz
87 -0.938310 1 Zn fyyz 89 -0.936369 1 Zn fzzz
82 -0.925151 1 Zn fxxz 17 0.544187 1 Zn pz
26 -0.509637 1 Zn pz 23 -0.398260 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940631D+00
MO Center= 9.8D-02, 1.5D-01, -2.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.340843 1 Zn px 162 -1.730721 3 S s
132 1.694077 2 S s 161 -1.669298 3 S s
169 -1.617847 3 S s 73 -1.519743 1 Zn fxyy
75 -1.511121 1 Zn fxzz 70 -1.244090 1 Zn fxxx
12 1.182300 1 Zn px 124 1.107350 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192877D+00
MO Center= 1.1D-02, 1.5D-01, 7.7D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.457349 1 Zn s 3 14.634284 1 Zn s
48 11.364103 1 Zn dxx 51 11.003082 1 Zn dyy
53 11.002824 1 Zn dzz 6 -10.592135 1 Zn s
5 9.300865 1 Zn s 7 -6.334977 1 Zn s
54 6.218867 1 Zn dxx 57 6.136494 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665594D+00
MO Center= 2.7D-02, 1.5D-01, -2.0D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836260 1 Zn fyyz 87 -1.564344 1 Zn fyyz
79 -0.943932 1 Zn fzzz 89 0.525007 1 Zn fzzz
67 0.158602 1 Zn fyyz 69 -0.052947 1 Zn fzzz
20 -0.038668 1 Zn pz 17 0.034096 1 Zn pz
Vector 124 Occ=0.000000D+00 E= 4.665594D+00
MO Center= 2.7D-02, 1.5D-01, -1.9D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.834636 1 Zn fyzz 88 -1.563093 1 Zn fyzz
76 -0.945555 1 Zn fyyy 86 0.526258 1 Zn fyyy
68 0.158625 1 Zn fyzz 66 -0.052924 1 Zn fyyy
19 -0.038839 1 Zn py 16 0.034701 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.675582D+00
MO Center= 2.7D-02, 1.5D-01, -1.0D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635358 1 Zn fxyz 84 -2.583095 1 Zn fxyz
64 0.259644 1 Zn fxyz 192 0.085692 3 S dyz
155 -0.071387 2 S dyz 186 -0.045045 3 S dyz
149 0.039698 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675591D+00
MO Center= 2.7D-02, 1.5D-01, -4.3D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.319731 1 Zn fxyy 75 -2.315599 1 Zn fxzz
83 -1.295668 1 Zn fxyy 85 1.287433 1 Zn fxzz
63 0.129856 1 Zn fxyy 65 -0.129788 1 Zn fxzz
191 0.045476 3 S dyy 193 -0.040230 3 S dzz
154 -0.036867 2 S dyy 156 0.034531 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790482D+00
MO Center= 3.0D-02, 1.5D-01, 9.9D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.968966 1 Zn fxxy 81 -1.802039 1 Zn fxxy
78 -0.770133 1 Zn fyzz 76 -0.758157 1 Zn fyyy
88 0.561363 1 Zn fyzz 86 0.554709 1 Zn fyyy
189 -0.284979 3 S dxy 152 0.248560 2 S dxy
61 0.169452 1 Zn fxxy 177 0.144834 3 S py
Vector 128 Occ=0.000000D+00 E= 4.793528D+00
MO Center= 3.1D-02, 1.5D-01, -9.9D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.969080 1 Zn fxxz 82 -1.803129 1 Zn fxxz
79 -0.764092 1 Zn fzzz 77 -0.752487 1 Zn fyyz
89 0.558450 1 Zn fzzz 87 0.552005 1 Zn fyyz
190 -0.286418 3 S dxz 153 0.248667 2 S dxz
62 0.169507 1 Zn fxxz 178 0.145998 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092314D+00
MO Center= 2.7D-02, 1.5D-01, 1.1D-10, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.975713 1 Zn fxyy 85 1.983250 1 Zn fxzz
75 -1.717916 1 Zn fxzz 73 -1.704839 1 Zn fxyy
70 1.469947 1 Zn fxxx 15 -1.186589 1 Zn px
24 1.185701 1 Zn px 169 -1.131481 3 S s
162 1.112827 3 S s 132 0.863528 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993253D+00
MO Center= 2.8D-02, 1.5D-01, 3.2D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.289773 1 Zn dyz 40 -3.932306 1 Zn dyz
109 -3.377657 1 Zn gxxyz 116 -3.392701 1 Zn gyyyz
118 -3.388691 1 Zn gyzzz 46 1.671718 1 Zn dyz
52 -1.348085 1 Zn dyz 58 0.400166 1 Zn dyz
94 -0.064901 1 Zn gxxyz 103 -0.062754 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993264D+00
MO Center= 2.8D-02, 1.5D-01, 2.8D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.650424 1 Zn dyy 35 -2.639335 1 Zn dzz
39 -1.978378 1 Zn dyy 41 1.953924 1 Zn dzz
115 -1.704972 1 Zn gyyyy 108 -1.694544 1 Zn gxxyy
110 1.683076 1 Zn gxxzz 119 1.685710 1 Zn gzzzz
45 0.843924 1 Zn dyy 47 -0.827790 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051123D+00
MO Center= 2.6D-02, 1.5D-01, 4.3D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.518705 1 Zn dxy 37 -4.160380 1 Zn dxy
111 -3.508880 1 Zn gxyyy 113 -3.503707 1 Zn gxyzz
106 -3.414467 1 Zn gxxxy 43 1.752619 1 Zn dxy
49 -1.619555 1 Zn dxy 55 0.662980 1 Zn dxy
180 -0.111496 3 S py 143 0.107543 2 S py
Vector 133 Occ=0.000000D+00 E= 6.054388D+00
MO Center= 2.6D-02, 1.5D-01, -4.2D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.519821 1 Zn dxz 38 -4.161502 1 Zn dxz
112 -3.511081 1 Zn gxyyz 114 -3.505903 1 Zn gxzzz
107 -3.415658 1 Zn gxxxz 44 1.753071 1 Zn dxz
50 -1.620223 1 Zn dxz 56 0.663056 1 Zn dxz
181 -0.111434 3 S pz 144 0.107663 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213418D+00
MO Center= 3.0D-02, 1.5D-01, 1.3D-10, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.593310 1 Zn dxx 36 -2.868613 1 Zn dxx
54 2.273580 1 Zn dxx 162 -2.257850 3 S s
105 -2.106039 1 Zn gxxxx 117 2.105509 1 Zn gyyzz
35 -1.809066 1 Zn dzz 125 -1.806935 2 S s
33 -1.789740 1 Zn dyy 48 -1.516468 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082686D+00
MO Center= 2.8D-02, 1.5D-01, 2.2D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.906755 1 Zn gyyzz 115 -0.854372 1 Zn gyyyy
102 -0.712956 1 Zn gyyzz 119 -0.690126 1 Zn gzzzz
108 0.569174 1 Zn gxxyy 4 -0.460073 1 Zn s
110 -0.432792 1 Zn gxxzz 48 -0.170283 1 Zn dxx
51 -0.166541 1 Zn dyy 53 -0.167200 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082711D+00
MO Center= 2.8D-02, 1.5D-01, 2.3D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.390861 1 Zn gyyyz 118 -3.059449 1 Zn gyzzz
109 -1.010887 1 Zn gxxyz 101 -0.522201 1 Zn gyyyz
103 0.470204 1 Zn gyzzz 94 0.155123 1 Zn gxxyz
112 0.061176 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084657D+00
MO Center= 2.8D-02, 1.5D-01, 3.9D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.731810 1 Zn gxyzz 111 -2.457069 1 Zn gxyyy
98 -1.034504 1 Zn gxyzz 96 0.379324 1 Zn gxyyy
106 0.227866 1 Zn gxxxy 108 -0.059365 1 Zn gxxyy
110 0.052359 1 Zn gxxzz 91 -0.033679 1 Zn gxxxy
117 -0.030845 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084665D+00
MO Center= 2.8D-02, 1.5D-01, 3.9D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.028645 1 Zn gxyyz 114 -2.166032 1 Zn gxzzz
97 -1.082552 1 Zn gxyyz 99 0.332167 1 Zn gxzzz
107 -0.189654 1 Zn gxxxz 109 0.110240 1 Zn gxxyz
116 -0.039365 1 Zn gyyyz 92 0.027987 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085257D+00
MO Center= 2.8D-02, 1.5D-01, -4.2D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.693382 1 Zn gxxyy 110 -3.625279 1 Zn gxxzz
119 0.706243 1 Zn gzzzz 117 -0.683825 1 Zn gyyzz
93 -0.575751 1 Zn gxxyy 95 0.549539 1 Zn gxxzz
115 -0.507974 1 Zn gyyyy 104 -0.112436 1 Zn gzzzz
102 0.098630 1 Zn gyyzz 100 0.075394 1 Zn gyyyy
Vector 140 Occ=0.000000D+00 E= 7.085277D+00
MO Center= 2.8D-02, 1.5D-01, -9.7D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.318320 1 Zn gxxyz 118 -1.659188 1 Zn gyzzz
94 -1.125237 1 Zn gxxyz 116 -0.769142 1 Zn gyyyz
103 0.256268 1 Zn gyzzz 101 0.119374 1 Zn gyyyz
112 -0.115084 1 Zn gxyyz 107 0.029530 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.095956D+00
MO Center= 2.8D-02, 1.5D-01, -1.1D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.547695 1 Zn gxxxy 113 -2.972610 1 Zn gxyzz
111 -2.385485 1 Zn gxyyy 91 -0.528810 1 Zn gxxxy
98 0.471858 1 Zn gxyzz 96 0.381601 1 Zn gxyyy
31 -0.144800 1 Zn dxy 37 0.122825 1 Zn dxy
49 0.092260 1 Zn dxy 189 0.086520 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098258D+00
MO Center= 2.8D-02, 1.5D-01, 9.5D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549491 1 Zn gxxxz 114 -2.656795 1 Zn gxzzz
112 -2.168612 1 Zn gxyyz 92 -0.529146 1 Zn gxxxz
99 0.423105 1 Zn gxzzz 97 0.348073 1 Zn gxyyz
32 -0.143956 1 Zn dxz 38 0.122332 1 Zn dxz
50 0.092186 1 Zn dxz 190 0.086906 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178286D+00
MO Center= 2.8D-02, 1.5D-01, -7.1D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.876207 1 Zn gxxzz 108 2.763390 1 Zn gxxyy
105 -1.507655 1 Zn gxxxx 117 -0.976971 1 Zn gyyzz
3 0.738334 1 Zn s 48 -0.667100 1 Zn dxx
5 0.639699 1 Zn s 4 0.635753 1 Zn s
95 -0.608021 1 Zn gxxzz 93 -0.590783 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.046398D+00
MO Center= 2.9D-02, 1.5D-01, 5.5D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.377117 1 Zn s 3 27.335546 1 Zn s
6 -24.370747 1 Zn s 48 20.210147 1 Zn dxx
51 19.799447 1 Zn dyy 53 19.798945 1 Zn dzz
108 -17.452660 1 Zn gxxyy 110 -17.454180 1 Zn gxxzz
117 -17.447206 1 Zn gyyzz 39 -11.916258 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.202225D+01
MO Center= -1.1D+00, 1.7D-01, 2.5D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.463539 2 S s 125 3.372077 2 S s
122 -2.766352 2 S s 161 -2.574674 3 S s
145 -2.110070 2 S dxx 148 -2.101652 2 S dyy
150 -2.101315 2 S dzz 159 1.577714 3 S s
154 -1.568416 2 S dyy 156 -1.568499 2 S dzz
Vector 146 Occ=0.000000D+00 E= 1.208834D+01
MO Center= 1.1D+00, 1.6D-01, -5.8D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.510781 3 S s 161 4.393391 3 S s
125 3.029636 2 S s 159 -2.766310 3 S s
124 2.489644 2 S s 7 2.198202 1 Zn s
182 -2.160299 3 S dxx 185 -2.154007 3 S dyy
187 -2.155553 3 S dzz 188 -1.782655 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542259D+01
MO Center= 2.7D-02, 1.5D-01, -7.3D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.531329 1 Zn gxxyy 115 1.515692 1 Zn gyyyy
119 -1.461067 1 Zn gzzzz 110 -1.444493 1 Zn gxxzz
39 1.354627 1 Zn dyy 41 -1.319992 1 Zn dzz
95 0.935618 1 Zn gxxzz 104 0.927655 1 Zn gzzzz
100 -0.922930 1 Zn gyyyy 93 -0.912071 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542260D+01
MO Center= 2.7D-02, 1.5D-01, -1.2D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.975902 1 Zn gxxyz 116 2.977071 1 Zn gyyyz
118 2.976604 1 Zn gyzzz 40 2.674685 1 Zn dyz
94 -1.847742 1 Zn gxxyz 101 -1.851275 1 Zn gyyyz
103 -1.849990 1 Zn gyzzz 34 -1.482610 1 Zn dyz
52 0.677151 1 Zn dyz 46 0.423848 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546417D+01
MO Center= -1.3D-01, 1.5D-01, -4.9D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.651507 1 Zn py 22 6.524212 1 Zn py
71 -5.300903 1 Zn fxxy 76 -5.292124 1 Zn fyyy
78 -5.290887 1 Zn fyzz 16 3.951969 1 Zn py
81 -3.461473 1 Zn fxxy 86 -3.466106 1 Zn fyyy
88 -3.466609 1 Zn fyzz 19 2.741239 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546626D+01
MO Center= -1.3D-01, 1.5D-01, 5.0D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.056249 1 Zn pz 23 6.869388 1 Zn pz
72 -5.583228 1 Zn fxxz 77 -5.572280 1 Zn fyyz
79 -5.570997 1 Zn fzzz 17 4.161021 1 Zn pz
82 -3.644046 1 Zn fxxz 87 -3.649397 1 Zn fyyz
89 -3.649923 1 Zn fzzz 20 2.886310 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.546788D+01
MO Center= 1.9D-01, 1.5D-01, -5.5D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.245812 1 Zn py 22 10.442141 1 Zn py
71 -8.508353 1 Zn fxxy 76 -8.463951 1 Zn fyyy
78 -8.461534 1 Zn fyzz 16 6.322990 1 Zn py
81 -5.536031 1 Zn fxxy 86 -5.547903 1 Zn fyyy
88 -5.548874 1 Zn fyzz 19 4.386211 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547046D+01
MO Center= 1.9D-01, 1.5D-01, 6.2D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.983124 1 Zn pz 23 10.218179 1 Zn pz
72 -8.327628 1 Zn fxxz 77 -8.283182 1 Zn fyyz
79 -8.280837 1 Zn fzzz 17 6.187291 1 Zn pz
82 -5.416600 1 Zn fxxz 87 -5.428563 1 Zn fyyz
89 -5.429513 1 Zn fzzz 20 4.292168 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556978D+01
MO Center= -2.9D-02, 1.5D-01, 4.1D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.036450 1 Zn px 21 12.057806 1 Zn px
73 -9.956867 1 Zn fxyy 75 -9.940890 1 Zn fxzz
70 -9.656591 1 Zn fxxx 15 7.186387 1 Zn px
80 -6.310329 1 Zn fxxx 83 -6.210624 1 Zn fxyy
85 -6.217197 1 Zn fxzz 18 4.886085 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558463D+01
MO Center= 5.5D-02, 1.5D-01, 1.5D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.214121 1 Zn gyyzz 119 1.614407 1 Zn gzzzz
48 -1.603123 1 Zn dxx 115 1.599829 1 Zn gyyyy
6 1.518584 1 Zn s 12 1.504426 1 Zn px
36 -1.395676 1 Zn dxx 41 1.374425 1 Zn dzz
39 1.361455 1 Zn dyy 21 1.284505 1 Zn px
Vector 155 Occ=0.000000D+00 E= 1.560530D+01
MO Center= 2.8D-02, 1.5D-01, 1.8D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.610030 1 Zn fyyz 77 -1.490544 1 Zn fyyz
69 -0.866744 1 Zn fzzz 87 0.623610 1 Zn fyyz
79 0.512782 1 Zn fzzz 89 -0.197375 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.560530D+01
MO Center= 2.8D-02, 1.5D-01, 1.4D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.605083 1 Zn fyzz 78 -1.514889 1 Zn fyzz
66 -0.871690 1 Zn fyyy 88 0.605468 1 Zn fyzz
76 0.488437 1 Zn fyyy 86 -0.215516 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.561292D+01
MO Center= 2.8D-02, 1.5D-01, 4.2D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.138257 1 Zn fxyy 65 -2.120215 1 Zn fxzz
75 1.300966 1 Zn fxzz 73 -1.157928 1 Zn fxyy
83 0.558600 1 Zn fxyy 85 -0.456380 1 Zn fxzz
12 -0.108471 1 Zn px 21 -0.091917 1 Zn px
70 0.077347 1 Zn fxxx 15 -0.057037 1 Zn px
Vector 158 Occ=0.000000D+00 E= 1.561292D+01
MO Center= 2.8D-02, 1.5D-01, 1.6D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258620 1 Zn fxyz 74 -2.458978 1 Zn fxyz
84 1.015014 1 Zn fxyz 192 -0.027308 3 S dyz
Vector 159 Occ=0.000000D+00 E= 1.564572D+01
MO Center= 5.5D-02, 1.5D-01, 3.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.714341 1 Zn gxxyy 110 7.730134 1 Zn gxxzz
117 7.283513 1 Zn gyyzz 6 7.126301 1 Zn s
4 -4.778303 1 Zn s 30 -4.104208 1 Zn dxx
105 4.085224 1 Zn gxxxx 33 -3.794897 1 Zn dyy
35 -3.803349 1 Zn dzz 51 -3.703839 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566922D+01
MO Center= 2.6D-02, 1.5D-01, -1.2D-07, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706409 1 Zn fxxy 71 -1.359979 1 Zn fxxy
81 0.865468 1 Zn fxxy 68 -0.668366 1 Zn fyzz
66 -0.659248 1 Zn fyyy 78 0.646793 1 Zn fyzz
76 0.641496 1 Zn fyyy 13 -0.333579 1 Zn py
22 -0.305773 1 Zn py 16 -0.153578 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.567131D+01
MO Center= 2.6D-02, 1.5D-01, 1.2D-07, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707525 1 Zn fxxz 72 -1.349735 1 Zn fxxz
82 0.872689 1 Zn fxxz 69 -0.663282 1 Zn fzzz
67 -0.654541 1 Zn fyyz 79 0.654847 1 Zn fzzz
77 0.649770 1 Zn fyyz 14 -0.348960 1 Zn pz
23 -0.318920 1 Zn pz 17 -0.161608 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.583993D+01
MO Center= 2.8D-02, 1.5D-01, -6.9D-11, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.998212 1 Zn px 70 -2.689360 1 Zn fxxx
21 2.342841 1 Zn px 83 -2.044845 1 Zn fxyy
85 -2.049488 1 Zn fxzz 15 1.888598 1 Zn px
65 -1.734214 1 Zn fxzz 63 -1.715011 1 Zn fxyy
18 1.294181 1 Zn px 60 0.989121 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.703031D+01
MO Center= -1.3D+00, 1.7D-01, 1.9D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.227295 2 S py 127 -1.080000 2 S py
137 -0.848874 2 S py 167 -0.623221 3 S py
164 0.548905 3 S py 140 0.525543 2 S py
174 0.427772 3 S py 143 -0.362057 2 S py
177 -0.260009 3 S py 134 0.211877 2 S py
Vector 164 Occ=0.000000D+00 E= 1.703307D+01
MO Center= -1.9D+00, 1.7D-01, -1.4D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.324240 2 S pz 128 -1.164910 2 S pz
138 -0.916856 2 S pz 141 0.569659 2 S pz
144 -0.397479 2 S pz 168 -0.376781 3 S pz
165 0.332257 3 S pz 175 0.256656 3 S pz
135 0.239375 2 S pz 178 -0.151837 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.705839D+01
MO Center= 1.3D+00, 1.6D-01, -7.9D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.228590 3 S py 164 -1.079826 3 S py
174 -0.854426 3 S py 130 0.624491 2 S py
127 -0.548415 2 S py 177 0.540574 3 S py
137 -0.437291 2 S py 180 -0.391381 3 S py
140 0.281067 2 S py 171 0.259691 3 S py
Vector 166 Occ=0.000000D+00 E= 1.707607D+01
MO Center= 1.9D+00, 1.5D-01, 3.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.325194 3 S pz 165 -1.164849 3 S pz
175 -0.921139 3 S pz 178 0.580403 3 S pz
181 -0.415640 3 S pz 131 0.378323 2 S pz
128 -0.331761 2 S pz 172 0.269139 3 S pz
138 -0.266891 2 S pz 141 0.175383 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.725195D+01
MO Center= -6.5D-01, 1.6D-01, -2.1D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.125813 2 S px 24 1.051110 1 Zn px
169 -1.038999 3 S s 126 0.973710 2 S px
136 0.869213 2 S px 12 -0.864504 1 Zn px
166 -0.834373 3 S px 132 0.828825 2 S s
139 -0.723655 2 S px 163 0.723256 3 S px
Vector 168 Occ=0.000000D+00 E= 1.744340D+01
MO Center= 6.2D-01, 1.6D-01, -1.6D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.586783 3 S s 125 1.395430 2 S s
166 -1.140124 3 S px 54 -0.985583 1 Zn dxx
176 -0.989891 3 S px 163 0.975082 3 S px
173 0.942906 3 S px 129 0.847563 2 S px
139 0.753863 2 S px 7 -0.723137 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.934821D+01
MO Center= 2.8D-02, 1.5D-01, 2.9D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.747661 1 Zn gyyzz 117 -3.112917 1 Zn gyyzz
100 -0.989434 1 Zn gyyyy 104 -0.924100 1 Zn gzzzz
115 0.545859 1 Zn gyyyy 119 0.510686 1 Zn gzzzz
93 0.201776 1 Zn gxxyy 95 -0.192395 1 Zn gxxzz
110 0.120040 1 Zn gxxzz 108 -0.094818 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934821D+01
MO Center= 2.8D-02, 1.5D-01, 2.9D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.895696 1 Zn gyyyz 103 -3.765567 1 Zn gyzzz
116 -2.119775 1 Zn gyyyz 118 2.049723 1 Zn gyzzz
94 -0.392552 1 Zn gxxyz 109 0.213976 1 Zn gxxyz
97 0.063112 1 Zn gxyyz 112 -0.034343 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.935048D+01
MO Center= 2.8D-02, 1.5D-01, 5.1D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.927219 1 Zn gxyzz 113 -4.315295 1 Zn gxyzz
96 -2.896991 1 Zn gxyyy 111 1.575502 1 Zn gxyyy
91 0.256245 1 Zn gxxxy 106 -0.140953 1 Zn gxxxy
93 -0.041618 1 Zn gxxyy 102 -0.040646 1 Zn gyyzz
95 0.034952 1 Zn gxxzz
Vector 172 Occ=0.000000D+00 E= 1.935049D+01
MO Center= 2.8D-02, 1.5D-01, 4.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.279389 1 Zn gxyyz 112 -4.504891 1 Zn gxyyz
99 -2.551851 1 Zn gxzzz 114 1.389733 1 Zn gxzzz
92 -0.209420 1 Zn gxxxz 107 0.115240 1 Zn gxxxz
94 0.075291 1 Zn gxxyz 109 -0.040983 1 Zn gxxyz
101 -0.040153 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935168D+01
MO Center= 2.8D-02, 1.5D-01, 3.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.414449 1 Zn gxxyy 95 -4.271523 1 Zn gxxzz
108 -2.404310 1 Zn gxxyy 110 2.323483 1 Zn gxxzz
104 0.757710 1 Zn gzzzz 100 -0.689092 1 Zn gyyyy
119 -0.413326 1 Zn gzzzz 115 0.373476 1 Zn gyyyy
102 -0.279257 1 Zn gyyzz 117 0.149510 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935170D+01
MO Center= 2.8D-02, 1.5D-01, 1.5D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.687562 1 Zn gxxyz 109 -4.728661 1 Zn gxxyz
103 -1.620274 1 Zn gyzzz 101 -1.273860 1 Zn gyyyz
118 0.881229 1 Zn gyzzz 116 0.692664 1 Zn gyyyz
97 -0.088757 1 Zn gxyyz 112 0.048306 1 Zn gxyyz
92 0.032310 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935853D+01
MO Center= 2.8D-02, 1.5D-01, 4.0D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.098634 1 Zn gxxxy 98 -3.569903 1 Zn gxyzz
96 -2.893215 1 Zn gxyyy 106 -2.250276 1 Zn gxxxy
113 1.930076 1 Zn gxyzz 111 1.561739 1 Zn gxyyy
93 -0.082672 1 Zn gxxyy 108 0.045000 1 Zn gxxyy
37 -0.037210 1 Zn dxy 189 -0.036197 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.936035D+01
MO Center= 2.8D-02, 1.5D-01, -8.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.101578 1 Zn gxxxz 99 -3.202961 1 Zn gxzzz
97 -2.649974 1 Zn gxyyz 107 -2.251799 1 Zn gxxxz
114 1.730544 1 Zn gxzzz 112 1.429527 1 Zn gxyyz
94 -0.064955 1 Zn gxxyz 38 -0.037158 1 Zn dxz
190 -0.036264 3 S dxz 109 0.035477 1 Zn gxxyz
Vector 177 Occ=0.000000D+00 E= 1.941176D+01
MO Center= 2.7D-02, 1.5D-01, -2.0D-11, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.939408 1 Zn gxxzz 93 3.776912 1 Zn gxxyy
110 -2.206086 1 Zn gxxzz 108 -2.117557 1 Zn gxxyy
90 -1.323754 1 Zn gxxxx 102 -0.990009 1 Zn gyyzz
105 0.754752 1 Zn gxxxx 104 -0.509409 1 Zn gzzzz
48 0.493846 1 Zn dxx 100 -0.482398 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488855D+01
MO Center= 2.8D-02, 1.5D-01, 4.6D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073157 1 Zn py 71 -4.078313 1 Zn fxxy
76 -4.082834 1 Zn fyyy 78 -4.082847 1 Zn fyzz
61 -3.744934 1 Zn fxxy 66 -3.743200 1 Zn fyyy
68 -3.743221 1 Zn fyzz 22 2.948069 1 Zn py
10 1.761056 1 Zn py 16 1.751401 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.489036D+01
MO Center= 2.8D-02, 1.5D-01, -4.7D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073549 1 Zn pz 72 -4.078570 1 Zn fxxz
77 -4.083114 1 Zn fyyz 79 -4.083083 1 Zn fzzz
62 -3.744972 1 Zn fxxz 67 -3.743214 1 Zn fyyz
69 -3.743251 1 Zn fzzz 23 2.948363 1 Zn pz
11 1.761092 1 Zn pz 17 1.751582 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.503035D+01
MO Center= 2.8D-02, 1.5D-01, -2.1D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.260372 1 Zn px 70 -4.233148 1 Zn fxxx
73 -4.185727 1 Zn fxyy 75 -4.185713 1 Zn fxzz
60 -3.752666 1 Zn fxxx 63 -3.768063 1 Zn fxyy
65 -3.768109 1 Zn fxzz 21 3.085295 1 Zn px
15 1.865451 1 Zn px 9 1.775739 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134677D+01
MO Center= 2.8D-02, 1.5D-01, -2.2D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.348435 1 Zn dyy 47 -11.242301 1 Zn dzz
33 -8.635417 1 Zn dyy 35 8.548870 1 Zn dzz
95 -7.326367 1 Zn gxxzz 100 7.331714 1 Zn gyyyy
93 7.266611 1 Zn gxxyy 104 -7.261436 1 Zn gzzzz
110 -5.419181 1 Zn gxxzz 115 5.426701 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134677D+01
MO Center= 2.8D-02, 1.5D-01, -4.4D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591467 1 Zn dyz 34 -17.184843 1 Zn dyz
94 14.593449 1 Zn gxxyz 101 14.593607 1 Zn gyyyz
103 14.593636 1 Zn gyzzz 109 10.799020 1 Zn gxxyz
116 10.798903 1 Zn gyyyz 118 10.798880 1 Zn gyzzz
40 -9.562475 1 Zn dyz 52 0.297487 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136546D+01
MO Center= 2.8D-02, 1.5D-01, 5.5D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581944 1 Zn dxy 31 -17.237770 1 Zn dxy
91 14.593031 1 Zn gxxxy 96 14.595920 1 Zn gxyyy
98 14.595929 1 Zn gxyzz 106 10.828358 1 Zn gxxxy
111 10.824384 1 Zn gxyyy 113 10.824373 1 Zn gxyzz
37 -9.516106 1 Zn dxy 49 0.347979 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136726D+01
MO Center= 2.8D-02, 1.5D-01, -5.4D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582601 1 Zn dxz 32 -17.238262 1 Zn dxz
92 14.593456 1 Zn gxxxz 97 14.596364 1 Zn gxyyz
99 14.596373 1 Zn gxzzz 107 10.828660 1 Zn gxxxz
112 10.824676 1 Zn gxyyz 114 10.824664 1 Zn gxzzz
38 -9.516413 1 Zn dxz 50 0.347969 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140592D+01
MO Center= 2.8D-02, 1.5D-01, 1.0D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027861 1 Zn dxx 30 -10.010016 1 Zn dxx
102 -8.468938 1 Zn gyyzz 90 8.406807 1 Zn gxxxx
47 -6.592864 1 Zn dzz 45 -6.413216 1 Zn dyy
117 -6.346375 1 Zn gyyzz 105 6.268768 1 Zn gxxxx
36 -5.434959 1 Zn dxx 35 5.119679 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674220D+01
MO Center= 2.8D-02, 1.5D-01, 2.5D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.979919 1 Zn gxxyy 110 27.981598 1 Zn gxxzz
117 27.974964 1 Zn gyyzz 30 -21.148172 1 Zn dxx
33 -21.147158 1 Zn dyy 35 -21.149815 1 Zn dzz
93 20.628190 1 Zn gxxyy 95 20.630435 1 Zn gxxzz
102 20.625364 1 Zn gyyzz 6 17.226122 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430656D+01
MO Center= 2.8D-02, 1.5D-01, 2.3D-12, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955490 1 Zn s 30 -26.473060 1 Zn dxx
33 -26.404242 1 Zn dyy 35 -26.404166 1 Zn dzz
108 25.681521 1 Zn gxxyy 110 25.681474 1 Zn gxxzz
117 25.654312 1 Zn gyyzz 3 20.809961 1 Zn s
6 20.209782 1 Zn s 5 -15.781182 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942680D+02
MO Center= -1.4D+00, 1.7D-01, -9.6D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.757991 2 S s 122 -1.566864 2 S s
120 -1.400962 2 S s 124 1.054520 2 S s
158 -0.842575 3 S s 125 0.835811 2 S s
123 0.772454 2 S s 159 0.750163 3 S s
157 0.671573 3 S s 145 -0.529783 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943423D+02
MO Center= 1.4D+00, 1.5D-01, -1.1D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.758427 3 S s 159 -1.569278 3 S s
157 -1.401062 3 S s 162 1.073607 3 S s
161 1.040201 3 S s 121 0.843168 2 S s
160 0.761072 3 S s 122 -0.753254 2 S s
120 -0.671695 2 S s 125 0.649538 2 S s
Line search:
step= 1.00 grad=-4.7D-05 hess= 5.0D-06 energy= -2575.577768 mode=restrict
new step= 4.00 predicted energy= -2575.577833
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Zn 30.0000 0.02100276 0.16046722 0.00000000
2 S 16.0000 -2.22195030 0.16670338 0.00000000
3 S 16.0000 2.20094753 0.14702294 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 260.3910151738
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.5556524764 18.5828811272 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.55D-06 2.51D-06 2.51D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5778015752 1.17D-02 2.17D-03 66069.0
2 -2575.5778368726 1.20D-03 6.23D-04 66166.6
3 -2575.5778383456 4.51D-04 2.51D-04 66250.6
Total DFT energy = -2575.577838345592
One electron energy = -4087.175555029400
Coulomb energy = 1373.488052070092
Exchange-Corr. energy = -122.281350560076
Nuclear repulsion energy = 260.391015173792
Numeric. integr. density = 60.999999957624
Total iterative time = 194.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475179D+02
MO Center= 2.1D-02, 1.6D-01, 1.2D-14, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914851D+01
MO Center= -2.2D+00, 1.7D-01, -1.0D-13, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654166 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910260D+01
MO Center= 2.2D+00, 1.5D-01, 2.4D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654161 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246588D+01
MO Center= 2.1D-02, 1.6D-01, 5.6D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986450 1 Zn s 3 -0.045037 1 Zn s
4 0.033497 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744336D+01
MO Center= 2.1D-02, 1.6D-01, -4.6D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998884 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744317D+01
MO Center= 2.1D-02, 1.6D-01, 4.0D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998892 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744168D+01
MO Center= 2.1D-02, 1.6D-01, 1.2D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998861 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.228677D+00
MO Center= -2.2D+00, 1.7D-01, -5.9D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588989 2 S s 122 0.522355 2 S s
121 -0.320715 2 S s 120 -0.119652 2 S s
124 0.026791 2 S s
Vector 9 Occ=1.000000D+00 E=-8.184130D+00
MO Center= 2.2D+00, 1.5D-01, 1.9D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590240 3 S s 159 0.521358 3 S s
158 -0.320582 3 S s 157 -0.119614 3 S s
161 0.026775 3 S s
Vector 10 Occ=1.000000D+00 E=-6.197498D+00
MO Center= -2.2D+00, 1.7D-01, 4.1D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.706901 2 S py 127 0.378467 2 S py
137 0.059688 2 S py
Vector 11 Occ=1.000000D+00 E=-6.191160D+00
MO Center= -2.2D+00, 1.7D-01, -1.1D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707049 2 S pz 128 0.378571 2 S pz
138 0.059197 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.183579D+00
MO Center= -2.2D+00, 1.7D-01, 1.3D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707035 2 S px 126 0.378471 2 S px
136 0.060113 2 S px
Vector 13 Occ=1.000000D+00 E=-6.144506D+00
MO Center= 2.2D+00, 1.5D-01, 1.4D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707390 3 S pz 165 0.378398 3 S pz
175 0.058854 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.142711D+00
MO Center= 2.2D+00, 1.5D-01, -1.7D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707203 3 S px 163 0.378168 3 S px
173 0.060493 3 S px
Vector 15 Occ=1.000000D+00 E=-6.140672D+00
MO Center= 2.2D+00, 1.5D-01, 1.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707903 3 S py 164 0.377507 3 S py
174 0.059438 3 S py
Vector 16 Occ=1.000000D+00 E=-5.099563D+00
MO Center= 2.0D-02, 1.6D-01, 1.3D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622087 1 Zn s 4 0.315097 1 Zn s
5 -0.146002 1 Zn s 30 0.145867 1 Zn dxx
33 0.146000 1 Zn dyy 35 0.145766 1 Zn dzz
6 0.087466 1 Zn s 48 0.069417 1 Zn dxx
51 0.069124 1 Zn dyy 53 0.069127 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.490998D+00
MO Center= 2.1D-02, 1.6D-01, -6.4D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984768 1 Zn py 19 -0.026555 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.490259D+00
MO Center= 2.1D-02, 1.6D-01, 6.1D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984895 1 Zn pz 20 -0.026603 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.488579D+00
MO Center= 2.2D-02, 1.6D-01, 9.5D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985626 1 Zn px 18 -0.028112 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.709969D-01
MO Center= -2.0D+00, 1.7D-01, -7.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.715767 2 S s 123 -0.361956 2 S s
125 0.276799 2 S s 122 -0.220890 2 S s
30 0.133073 1 Zn dxx 121 0.102555 2 S s
154 0.064156 2 S dyy 33 -0.059580 1 Zn dyy
35 -0.059841 1 Zn dzz 139 0.055371 2 S px
Vector 21 Occ=1.000000D+00 E=-8.938229D-01
MO Center= 1.8D+00, 1.5D-01, 7.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.657342 3 S s 160 -0.340879 3 S s
162 0.296785 3 S s 159 -0.213886 3 S s
30 0.212695 1 Zn dxx 33 -0.102854 1 Zn dyy
35 -0.099569 1 Zn dzz 124 -0.098549 2 S s
158 0.098695 3 S s 188 0.069319 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.711870D-01
MO Center= 1.7D-02, 1.6D-01, -4.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631658 1 Zn dxz 50 0.221700 1 Zn dxz
141 -0.042073 2 S pz 178 0.034287 3 S pz
44 0.033433 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.704323D-01
MO Center= 1.1D-02, 1.6D-01, 6.2D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631673 1 Zn dxy 49 0.224272 1 Zn dxy
140 -0.047122 2 S py 43 0.033807 1 Zn dxy
177 0.025469 3 S py
Vector 24 Occ=1.000000D+00 E=-7.686830D-01
MO Center= 2.3D-02, 1.6D-01, -1.2D-09, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.883363 1 Zn dyy 35 -0.760843 1 Zn dzz
30 -0.116673 1 Zn dxx 51 0.110981 1 Zn dyy
53 -0.091671 1 Zn dzz 161 0.027638 3 S s
Vector 25 Occ=1.000000D+00 E=-7.685927D-01
MO Center= 2.1D-02, 1.6D-01, 1.3D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658905 1 Zn dyz 52 0.204371 1 Zn dyz
46 0.035414 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.637223D-01
MO Center= 1.1D-01, 1.6D-01, 2.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.873424 1 Zn dxx 35 -0.562719 1 Zn dzz
33 -0.342545 1 Zn dyy 161 -0.199158 3 S s
124 -0.121601 2 S s 48 0.104547 1 Zn dxx
160 0.097250 3 S s 53 -0.084253 1 Zn dzz
139 0.082001 2 S px 159 0.062864 3 S s
Vector 27 Occ=1.000000D+00 E=-5.841548D-01
MO Center= -1.2D+00, 1.6D-01, 7.8D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.439874 2 S px 4 -0.335752 1 Zn s
136 0.218255 2 S px 125 -0.192064 2 S s
3 -0.162986 1 Zn s 35 0.161262 1 Zn dzz
33 0.152480 1 Zn dyy 129 -0.151611 2 S px
162 -0.142132 3 S s 176 -0.142175 3 S px
Vector 28 Occ=1.000000D+00 E=-5.621444D-01
MO Center= -2.1D+00, 1.7D-01, -3.3D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631802 2 S py 137 0.305167 2 S py
143 0.249646 2 S py 130 -0.207651 2 S py
31 0.191429 1 Zn dxy 127 -0.109103 2 S py
134 -0.076920 2 S py 152 0.055515 2 S dxy
16 0.036296 1 Zn py 55 -0.033542 1 Zn dxy
Vector 29 Occ=1.000000D+00 E=-5.469995D-01
MO Center= -2.1D+00, 1.7D-01, 5.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.621574 2 S pz 138 0.301936 2 S pz
144 0.259783 2 S pz 131 -0.205112 2 S pz
32 0.167850 1 Zn dxz 128 -0.107944 2 S pz
135 -0.079208 2 S pz 178 0.057282 3 S pz
153 0.053439 2 S dxz 181 0.041455 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.304911D-01
MO Center= 1.1D+00, 1.5D-01, -8.8D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454009 3 S px 139 0.286879 2 S px
173 0.234874 3 S px 179 0.171879 3 S px
166 -0.161500 3 S px 4 0.145712 1 Zn s
162 0.144123 3 S s 136 0.140309 2 S px
161 0.133633 3 S s 15 -0.115749 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.887768D-01
MO Center= 2.0D+00, 1.5D-01, -5.9D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595280 3 S pz 175 0.291567 3 S pz
181 0.286458 3 S pz 32 -0.203593 1 Zn dxz
168 -0.198702 3 S pz 165 -0.104967 3 S pz
141 -0.080068 2 S pz 172 -0.079483 3 S pz
17 0.052738 1 Zn pz 190 -0.048677 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.918607D-01
MO Center= 2.0D+00, 1.5D-01, 8.4D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.555532 3 S py 180 0.331322 3 S py
174 0.268156 3 S py 167 -0.186871 3 S py
31 -0.178005 1 Zn dxy 164 -0.099110 3 S py
16 0.084111 1 Zn py 171 -0.083119 3 S py
19 0.073784 1 Zn py 140 -0.050296 2 S py
Vector 33 Occ=0.000000D+00 E=-2.635196D-01
MO Center= -5.9D-02, 1.6D-01, 7.2D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474149 1 Zn s 139 0.323393 2 S px
176 -0.322685 3 S px 7 -0.314655 1 Zn s
30 -0.278441 1 Zn dxx 142 0.228591 2 S px
124 0.227053 2 S s 179 -0.205974 3 S px
161 0.190436 3 S s 173 -0.158026 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108916D-01
MO Center= -2.1D-02, 1.6D-01, 3.2D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585077 1 Zn pz 17 0.391716 1 Zn pz
20 0.328992 1 Zn pz 178 -0.192316 3 S pz
141 -0.176966 2 S pz 181 -0.161225 3 S pz
144 -0.160350 2 S pz 153 0.160577 2 S dxz
190 -0.129619 3 S dxz 175 -0.091369 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106281D-01
MO Center= 1.2D-02, 1.5D-01, -3.3D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.586771 1 Zn py 16 0.390611 1 Zn py
19 0.327182 1 Zn py 177 -0.222119 3 S py
180 -0.193058 3 S py 140 -0.176126 2 S py
152 0.169300 2 S dxy 143 -0.165101 2 S py
189 -0.112151 3 S dxy 174 -0.103707 3 S py
Vector 36 Occ=0.000000D+00 E=-1.295668D-01
MO Center= -1.4D+00, 1.7D-01, 2.9D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.405073 2 S s 7 -1.068017 1 Zn s
8 0.794205 1 Zn s 4 0.595532 1 Zn s
133 0.409978 2 S px 169 0.358634 3 S s
142 0.349630 2 S px 5 0.250902 1 Zn s
24 0.234108 1 Zn px 124 -0.216499 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169586D-01
MO Center= 9.0D-01, 1.6D-01, -8.7D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.544096 1 Zn px 169 0.478949 3 S s
8 0.411594 1 Zn s 162 -0.373539 3 S s
24 0.338604 1 Zn px 7 -0.264497 1 Zn s
161 -0.229437 3 S s 4 0.223950 1 Zn s
125 0.221914 2 S s 124 0.216146 2 S s
Vector 38 Occ=0.000000D+00 E=-9.017655D-02
MO Center= -8.4D-01, 1.6D-01, 1.3D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785142 1 Zn py 134 0.521360 2 S py
25 -0.321004 1 Zn py 16 -0.187816 1 Zn py
152 -0.166011 2 S dxy 19 -0.155368 1 Zn py
171 0.145403 3 S py 140 -0.122193 2 S py
55 0.104460 1 Zn dxy 189 0.082865 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.963013D-02
MO Center= -6.4D-01, 1.6D-01, -1.6D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804234 1 Zn pz 135 0.482248 2 S pz
26 -0.340152 1 Zn pz 17 -0.186111 1 Zn pz
172 0.179089 3 S pz 20 -0.154136 1 Zn pz
153 -0.151239 2 S dxz 141 -0.115652 2 S pz
190 0.097822 3 S dxz 56 0.072539 1 Zn dxz
Vector 40 Occ=0.000000D+00 E=-7.245803D-02
MO Center= -1.4D+00, 1.6D-01, -2.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.688594 2 S px 132 1.492378 2 S s
169 -1.393694 3 S s 24 1.201390 1 Zn px
7 0.579287 1 Zn s 8 -0.515135 1 Zn s
179 0.488398 3 S px 59 -0.399097 1 Zn dzz
170 -0.364057 3 S px 57 -0.342775 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.932603D-02
MO Center= 2.4D-01, 1.6D-01, -3.9D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.235828 2 S pz 172 -0.995957 3 S pz
144 -0.309722 2 S pz 181 0.284262 3 S pz
29 -0.280125 1 Zn pz 56 0.192235 1 Zn dxz
141 -0.150194 2 S pz 178 0.144051 3 S pz
153 -0.092859 2 S dxz 138 -0.086434 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.848355D-02
MO Center= 2.5D-01, 1.7D-01, 7.9D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.278432 2 S py 171 -0.927348 3 S py
28 -0.392123 1 Zn py 143 -0.304981 2 S py
180 0.296268 3 S py 55 0.198362 1 Zn dxy
140 -0.149242 2 S py 177 0.147578 3 S py
132 0.113831 2 S s 169 -0.103601 3 S s
Vector 43 Occ=0.000000D+00 E=-5.634074D-02
MO Center= 1.6D+00, 1.3D-01, -3.8D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.233915 2 S s 169 -4.783326 3 S s
24 4.171606 1 Zn px 170 2.534627 3 S px
133 1.737924 2 S px 142 0.802406 2 S px
27 0.558659 1 Zn px 8 -0.416925 1 Zn s
15 0.367780 1 Zn px 7 0.349717 1 Zn s
Vector 44 Occ=0.000000D+00 E=-4.234844D-02
MO Center= -1.1D-01, 1.6D-01, -2.4D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.664801 1 Zn dyz 155 0.364398 2 S dyz
192 0.202449 3 S dyz 52 -0.167274 1 Zn dyz
40 -0.146110 1 Zn dyz 34 -0.115643 1 Zn dyz
149 0.088235 2 S dyz 116 -0.054018 1 Zn gyyyz
118 -0.054062 1 Zn gyzzz 186 0.053518 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.183425D-02
MO Center= -1.3D-01, 1.6D-01, 3.8D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.855589 1 Zn dyy 59 -0.799447 1 Zn dzz
132 -0.719391 2 S s 169 0.513468 3 S s
24 -0.462461 1 Zn px 133 -0.298116 2 S px
170 -0.244616 3 S px 156 -0.186992 2 S dzz
154 0.175768 2 S dyy 27 -0.101343 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475177D-02
MO Center= -6.4D-01, 1.8D-01, -1.2D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.388856 1 Zn s 8 -3.540509 1 Zn s
169 1.854829 3 S s 54 -1.605468 1 Zn dxx
59 -1.145776 1 Zn dzz 57 -1.120592 1 Zn dyy
133 -0.981564 2 S px 132 0.920497 2 S s
142 0.729171 2 S px 179 -0.716963 3 S px
Vector 47 Occ=0.000000D+00 E=-2.146334D-02
MO Center= 6.1D-01, 1.6D-01, -2.4D-07, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.369690 3 S s 27 2.316800 1 Zn px
132 2.087775 2 S s 7 -1.310461 1 Zn s
125 -1.052985 2 S s 162 0.708492 3 S s
170 -0.694154 3 S px 8 0.689724 1 Zn s
54 0.454212 1 Zn dxx 179 0.356368 3 S px
Vector 48 Occ=0.000000D+00 E=-1.997288D-02
MO Center= 2.5D-01, 1.6D-01, 1.7D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.972076 3 S pz 29 -1.625889 1 Zn pz
135 1.543622 2 S pz 181 -0.651771 3 S pz
26 -0.514101 1 Zn pz 144 -0.297891 2 S pz
56 0.217673 1 Zn dxz 153 -0.167931 2 S dxz
178 -0.127833 3 S pz 141 -0.095775 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.887409D-02
MO Center= 3.8D-01, 1.4D-01, -1.4D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.062731 3 S py 28 -1.605674 1 Zn py
134 1.436854 2 S py 180 -0.749573 3 S py
25 -0.499909 1 Zn py 55 0.289955 1 Zn dxy
143 -0.231029 2 S py 152 -0.187877 2 S dxy
177 -0.144157 3 S py 174 -0.093168 3 S py
Vector 50 Occ=0.000000D+00 E=-2.153465D-03
MO Center= 6.3D-02, 1.7D-01, 6.6D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.253059 1 Zn dxy 143 0.838278 2 S py
180 -0.793124 3 S py 134 -0.582670 2 S py
152 -0.482522 2 S dxy 189 -0.321852 3 S dxy
25 0.258580 1 Zn py 31 -0.195501 1 Zn dxy
28 0.183153 1 Zn py 146 -0.154512 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.824315D-03
MO Center= 4.5D-02, 1.6D-01, -6.4D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.261234 1 Zn dxz 144 0.835284 2 S pz
181 -0.811472 3 S pz 135 -0.488404 2 S pz
153 -0.459263 2 S dxz 190 -0.365642 3 S dxz
32 -0.194961 1 Zn dxz 147 -0.149581 2 S dxz
29 0.144309 1 Zn pz 26 0.135733 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.141041D-02
MO Center= -1.6D-01, 1.8D-01, 2.9D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 19.967557 1 Zn s 169 -10.161323 3 S s
132 -6.589984 2 S s 170 3.840668 3 S px
133 -3.736292 2 S px 8 -1.629249 1 Zn s
24 1.452282 1 Zn px 57 -0.974328 1 Zn dyy
59 -0.950433 1 Zn dzz 179 0.804410 3 S px
Vector 53 Occ=0.000000D+00 E= 3.463544D-02
MO Center= 4.1D-01, 1.6D-01, 1.4D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.760382 2 S s 7 -5.460015 1 Zn s
24 5.008476 1 Zn px 169 -3.192583 3 S s
142 1.856603 2 S px 179 1.639991 3 S px
27 1.444319 1 Zn px 170 -1.334145 3 S px
125 1.045499 2 S s 15 0.959240 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.683608D-02
MO Center= 2.5D-02, 1.4D-01, -1.2D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.673186 1 Zn py 16 -0.912143 1 Zn py
171 -0.750266 3 S py 19 -0.743278 1 Zn py
134 -0.656245 2 S py 28 -0.618087 1 Zn py
13 -0.304561 1 Zn py 88 0.278431 1 Zn fyzz
86 0.275815 1 Zn fyyy 81 0.236513 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.829850D-02
MO Center= 3.3D-02, 1.6D-01, 1.1D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.679467 1 Zn pz 17 -0.910767 1 Zn pz
20 -0.742087 1 Zn pz 172 -0.738412 3 S pz
135 -0.679133 2 S pz 29 -0.607882 1 Zn pz
14 -0.304387 1 Zn pz 89 0.278411 1 Zn fzzz
87 0.275863 1 Zn fyyz 82 0.235953 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.420783D-02
MO Center= -1.8D+00, 1.6D-01, 8.5D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.147019 1 Zn px 169 -14.246236 3 S s
132 14.010194 2 S s 133 5.544631 2 S px
170 4.242343 3 S px 7 2.379685 1 Zn s
162 -1.364892 3 S s 179 1.263074 3 S px
59 -1.039750 1 Zn dzz 57 -1.005164 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.889569D-02
MO Center= 1.8D+00, 1.5D-01, -5.6D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -7.104481 3 S s 24 6.874275 1 Zn px
132 5.738826 2 S s 170 3.935724 3 S px
7 -2.858502 1 Zn s 162 2.449191 3 S s
125 2.314552 2 S s 57 2.266885 1 Zn dyy
59 2.270485 1 Zn dzz 142 2.097505 2 S px
Vector 58 Occ=0.000000D+00 E= 1.334963D-01
MO Center= -1.7D+00, 1.6D-01, 5.2D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.454603 2 S dyz 58 -0.498156 1 Zn dyz
192 -0.427111 3 S dyz 149 0.333658 2 S dyz
84 -0.124781 1 Zn fxyz 186 -0.090853 3 S dyz
52 0.038129 1 Zn dyz 40 0.036248 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.340756D-01
MO Center= -1.7D+00, 1.6D-01, 1.9D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.745779 2 S dyy 156 -0.709900 2 S dzz
7 0.535095 1 Zn s 57 -0.418976 1 Zn dyy
142 -0.249192 2 S px 169 -0.239837 3 S s
162 -0.232290 3 S s 193 0.222374 3 S dzz
179 0.216527 3 S px 4 -0.197040 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.585997D-01
MO Center= -1.8D+00, 1.6D-01, -3.7D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.761308 2 S py 134 -2.453228 2 S py
140 -0.816674 2 S py 180 -0.798063 3 S py
28 0.484775 1 Zn py 152 -0.394412 2 S dxy
171 0.381183 3 S py 177 0.328796 3 S py
49 0.146128 1 Zn dxy 25 0.135412 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.617287D-01
MO Center= -1.4D+00, 1.6D-01, 3.5D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.652575 2 S pz 135 -2.282952 2 S pz
181 -1.172020 3 S pz 141 -0.794466 2 S pz
172 0.729307 3 S pz 178 0.413323 3 S pz
29 0.364877 1 Zn pz 153 -0.338925 2 S dxz
50 0.147656 1 Zn dxz 138 -0.125212 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.754939D-01
MO Center= -4.7D-01, 1.6D-01, 2.2D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.730657 1 Zn s 54 -7.917705 1 Zn dxx
57 -3.931997 1 Zn dyy 59 -3.917323 1 Zn dzz
142 3.707601 2 S px 179 -3.119248 3 S px
8 -3.046825 1 Zn s 162 3.034150 3 S s
125 2.525746 2 S s 132 2.425778 2 S s
Vector 63 Occ=0.000000D+00 E= 1.928059D-01
MO Center= 1.3D+00, 1.5D-01, -5.6D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.584547 3 S pz 172 2.410998 3 S pz
135 1.250217 2 S pz 144 -0.972899 2 S pz
29 -0.844834 1 Zn pz 178 0.732141 3 S pz
190 -0.636188 3 S dxz 153 0.597477 2 S dxz
141 0.264999 2 S pz 56 0.230277 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.991978D-01
MO Center= 1.6D+00, 1.6D-01, 3.4D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.727970 3 S py 171 -2.438020 3 S py
134 -0.915896 2 S py 177 -0.795894 3 S py
28 0.773619 1 Zn py 189 0.618653 3 S dxy
152 -0.595685 2 S dxy 143 0.549995 2 S py
55 -0.380679 1 Zn dxy 25 0.181658 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.243568D-01
MO Center= 1.8D+00, 1.5D-01, -2.1D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.487246 3 S dyz 58 -0.659848 1 Zn dyz
155 0.397442 2 S dyz 186 0.329222 3 S dyz
149 0.098635 2 S dyz 84 0.094811 1 Zn fxyz
52 0.071246 1 Zn dyz 40 0.048903 1 Zn dyz
109 0.025580 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.283446D-01
MO Center= 1.8D+00, 1.5D-01, -5.7D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.322261 3 S s 24 -1.030634 1 Zn px
7 -0.957517 1 Zn s 193 -0.758586 3 S dzz
191 0.722886 3 S dyy 132 -0.704817 2 S s
59 0.558036 1 Zn dzz 179 -0.535172 3 S px
142 -0.323502 2 S px 27 -0.189344 1 Zn px
Vector 67 Occ=0.000000D+00 E= 2.398366D-01
MO Center= 4.7D-01, 1.6D-01, 8.2D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.624342 1 Zn px 169 -14.485014 3 S s
132 12.059197 2 S s 179 4.294713 3 S px
142 3.470082 2 S px 162 -1.910839 3 S s
27 1.667135 1 Zn px 170 1.636042 3 S px
133 1.275111 2 S px 7 1.205669 1 Zn s
Vector 68 Occ=0.000000D+00 E= 2.566275D-01
MO Center= -1.7D-01, 1.6D-01, -1.6D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.688800 2 S pz 181 1.450497 3 S pz
172 -1.264553 3 S pz 135 -1.248074 2 S pz
153 0.989679 2 S dxz 190 -0.752861 3 S dxz
56 0.510180 1 Zn dxz 29 0.478040 1 Zn pz
17 -0.474366 1 Zn pz 178 -0.460853 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.567824D-01
MO Center= -2.5D-01, 1.6D-01, 1.2D-07, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.771555 2 S py 180 1.385073 3 S py
171 -1.272379 3 S py 134 -1.263598 2 S py
152 1.028078 2 S dxy 55 0.789356 1 Zn dxy
189 -0.667627 3 S dxy 177 -0.493352 3 S py
28 0.486203 1 Zn py 16 -0.459541 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.788141D-01
MO Center= -4.9D-01, 1.6D-01, -4.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 16.985121 1 Zn s 169 -9.519026 3 S s
125 4.985284 2 S s 24 4.769179 1 Zn px
132 -3.957224 2 S s 170 3.912549 3 S px
57 -2.551737 1 Zn dyy 59 -2.548662 1 Zn dzz
124 -1.678691 2 S s 133 -1.534806 2 S px
Vector 71 Occ=0.000000D+00 E= 3.026443D-01
MO Center= 5.1D-01, 1.7D-01, -2.0D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -9.120897 1 Zn px 132 -8.861442 2 S s
7 8.444105 1 Zn s 162 6.181087 3 S s
125 -4.956665 2 S s 133 -3.180916 2 S px
161 -1.953059 3 S s 169 1.957406 3 S s
188 -1.597377 3 S dxx 57 -1.368967 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.682260D-01
MO Center= 3.7D-01, 1.6D-01, 5.5D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.668988 1 Zn dxz 181 -1.792056 3 S pz
144 1.493526 2 S pz 50 -1.226511 1 Zn dxz
190 1.089068 3 S dxz 153 0.834629 2 S dxz
172 0.602429 3 S pz 32 0.562243 1 Zn dxz
135 -0.443826 2 S pz 38 -0.334689 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.714984D-01
MO Center= 5.7D-01, 1.5D-01, -5.1D-07, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.608935 1 Zn dxy 180 -1.808998 3 S py
143 1.414147 2 S py 49 -1.246489 1 Zn dxy
189 1.152174 3 S dxy 152 0.744343 2 S dxy
171 0.620243 3 S py 31 0.575360 1 Zn dxy
134 -0.403157 2 S py 37 -0.335740 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.890327D-01
MO Center= -1.5D-01, 1.6D-01, -2.1D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.459309 1 Zn dxx 4 2.527824 1 Zn s
5 2.372304 1 Zn s 169 -2.152324 3 S s
132 -1.739083 2 S s 57 1.640830 1 Zn dyy
59 1.618918 1 Zn dzz 133 -1.243086 2 S px
170 1.247846 3 S px 162 -1.033112 3 S s
Vector 75 Occ=0.000000D+00 E= 5.021624D-01
MO Center= 2.1D-02, 1.6D-01, -1.9D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709847 1 Zn dyz 58 -1.548314 1 Zn dyz
34 -1.363303 1 Zn dyz 40 0.659035 1 Zn dyz
109 0.275736 1 Zn gxxyz 116 0.275358 1 Zn gyyyz
118 0.274988 1 Zn gyzzz 46 -0.218599 1 Zn dyz
103 0.025123 1 Zn gyzzz 155 0.025114 2 S dyz
Vector 76 Occ=0.000000D+00 E= 5.022980D-01
MO Center= 2.1D-02, 1.6D-01, 2.9D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.369732 1 Zn dyy 53 -1.339680 1 Zn dzz
57 -0.812968 1 Zn dyy 59 0.735488 1 Zn dzz
35 0.698016 1 Zn dzz 33 -0.664913 1 Zn dyy
41 -0.338573 1 Zn dzz 39 0.320270 1 Zn dyy
162 -0.193677 3 S s 108 0.144548 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.376274D-01
MO Center= -9.3D-01, 1.7D-01, 7.4D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.179279 2 S s 162 11.257507 3 S s
54 -8.343433 1 Zn dxx 4 5.913650 1 Zn s
142 4.895752 2 S px 5 4.477046 1 Zn s
124 -2.924976 2 S s 179 -2.932253 3 S px
59 2.056041 1 Zn dzz 161 -2.057231 3 S s
Vector 78 Occ=0.000000D+00 E= 5.605174D-01
MO Center= 9.5D-01, 1.6D-01, 1.7D-08, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.812411 3 S s 4 3.847818 1 Zn s
179 -3.752284 3 S px 5 3.605050 1 Zn s
7 -3.195131 1 Zn s 15 -2.819773 1 Zn px
57 2.457261 1 Zn dyy 59 2.458993 1 Zn dzz
18 -2.177310 1 Zn px 125 -2.125951 2 S s
Vector 79 Occ=0.000000D+00 E= 6.058110D-01
MO Center= 1.0D-01, 1.5D-01, -5.0D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.790485 1 Zn dxy 31 -1.294348 1 Zn dxy
55 -1.237483 1 Zn dxy 189 0.803400 3 S dxy
152 0.636469 2 S dxy 37 0.623865 1 Zn dxy
111 0.261478 1 Zn gxyyy 113 0.260955 1 Zn gxyzz
106 0.250670 1 Zn gxxxy 171 0.230587 3 S py
Vector 80 Occ=0.000000D+00 E= 6.076668D-01
MO Center= 7.3D-02, 1.6D-01, 4.7D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.801438 1 Zn dxz 32 -1.297814 1 Zn dxz
56 -1.258329 1 Zn dxz 190 0.775242 3 S dxz
153 0.644537 2 S dxz 38 0.624828 1 Zn dxz
112 0.262483 1 Zn gxyyz 114 0.261954 1 Zn gxzzz
107 0.251787 1 Zn gxxxz 172 0.233281 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.253643D-01
MO Center= 2.5D-01, 1.6D-01, 4.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.511199 1 Zn s 54 -12.384556 1 Zn dxx
162 9.418859 3 S s 5 -8.176773 1 Zn s
57 -7.555423 1 Zn dyy 59 -7.560037 1 Zn dzz
125 6.734959 2 S s 4 -6.371609 1 Zn s
179 -3.524726 3 S px 3 -3.266983 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.515173D-01
MO Center= 2.1D-02, 1.6D-01, 1.8D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.566612 1 Zn fxxy 16 1.551828 1 Zn py
25 -1.388993 1 Zn py 86 -1.386498 1 Zn fyyy
88 -1.382278 1 Zn fyzz 19 0.971807 1 Zn py
13 0.877637 1 Zn py 171 0.383786 3 S py
134 0.358959 2 S py 22 -0.353304 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.554692D-01
MO Center= 2.0D-02, 1.6D-01, -1.9D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.567054 1 Zn fxxz 17 1.551103 1 Zn pz
26 -1.386031 1 Zn pz 87 -1.388139 1 Zn fyyz
89 -1.383291 1 Zn fzzz 20 0.970873 1 Zn pz
14 0.877228 1 Zn pz 172 0.381793 3 S pz
135 0.358681 2 S pz 23 -0.353253 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.103202D-01
MO Center= 8.5D-02, 1.6D-01, 1.3D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.494050 1 Zn px 169 -7.187389 3 S s
132 6.137970 2 S s 170 2.226468 3 S px
15 -2.003294 1 Zn px 133 1.825073 2 S px
80 1.708420 1 Zn fxxx 83 1.673179 1 Zn fxyy
85 1.667138 1 Zn fxzz 125 1.642764 2 S s
Vector 85 Occ=0.000000D+00 E= 9.778055D-01
MO Center= 2.8D-02, 1.6D-01, 1.5D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.859250 1 Zn s 5 4.309790 1 Zn s
54 3.458003 1 Zn dxx 132 -2.893671 2 S s
7 2.648781 1 Zn s 48 -2.450165 1 Zn dxx
125 2.439285 2 S s 162 2.430363 3 S s
169 -2.049781 3 S s 57 1.853674 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.263886D+00
MO Center= -5.2D-01, 1.6D-01, -4.9D-09, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.770030 2 S s 162 -6.368330 3 S s
24 3.082418 1 Zn px 151 -3.096371 2 S dxx
154 -3.069709 2 S dyy 156 -3.062337 2 S dzz
191 2.263644 3 S dyy 193 2.267979 3 S dzz
188 2.191250 3 S dxx 123 -1.226514 2 S s
Vector 87 Occ=0.000000D+00 E= 1.340754D+00
MO Center= -7.9D-01, 1.6D-01, -1.9D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.382261 2 S py 143 -1.315925 2 S py
81 1.293380 1 Zn fxxy 137 -1.240613 2 S py
134 0.882882 2 S py 180 -0.711558 3 S py
177 0.602213 3 S py 174 -0.579377 3 S py
171 0.552092 3 S py 86 -0.509664 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.345238D+00
MO Center= -5.3D-01, 1.6D-01, 2.1D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.332249 1 Zn fxxz 141 1.268659 2 S pz
144 -1.225738 2 S pz 138 -1.143702 2 S pz
135 0.835877 2 S pz 181 -0.828706 3 S pz
178 0.742791 3 S pz 175 -0.699488 3 S pz
172 0.618204 3 S pz 87 -0.544176 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.376611D+00
MO Center= 2.2D-02, 1.6D-01, 3.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.951943 1 Zn fxyz 74 -0.273833 1 Zn fxyz
149 0.240258 2 S dyz 186 -0.229027 3 S dyz
64 0.108691 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.376657D+00
MO Center= 2.1D-02, 1.6D-01, -1.6D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.988014 1 Zn fxyy 85 -1.963360 1 Zn fxzz
125 0.211637 2 S s 162 0.205068 3 S s
73 -0.137224 1 Zn fxyy 75 0.136542 1 Zn fxzz
7 0.135486 1 Zn s 150 -0.129791 2 S dzz
185 -0.122150 3 S dyy 54 -0.116563 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 1.384965D+00
MO Center= 2.1D-02, 1.6D-01, -5.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.458299 1 Zn fyzz 86 -0.822233 1 Zn fyyy
78 -0.166132 1 Zn fyzz 19 0.074353 1 Zn py
16 -0.069042 1 Zn py 68 0.067872 1 Zn fyzz
76 0.055281 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.384967D+00
MO Center= 2.1D-02, 1.6D-01, -4.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.448039 1 Zn fyyz 89 -0.832441 1 Zn fzzz
77 -0.167359 1 Zn fyyz 20 0.077588 1 Zn pz
67 0.067599 1 Zn fyyz 17 -0.064610 1 Zn pz
79 0.054051 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.431334D+00
MO Center= 4.9D-01, 1.6D-01, -1.3D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.247326 3 S s 125 11.864080 2 S s
7 6.834695 1 Zn s 54 -6.393325 1 Zn dxx
188 -4.024098 3 S dxx 191 -3.462542 3 S dyy
193 -3.469903 3 S dzz 151 -3.243109 2 S dxx
132 -2.880720 2 S s 154 -2.771167 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.442635D+00
MO Center= 1.7D-01, 1.6D-01, -4.8D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.446057 3 S pz 141 1.352297 2 S pz
175 1.298913 3 S pz 181 1.212215 3 S pz
138 -1.180791 2 S pz 144 -1.073123 2 S pz
172 -0.666390 3 S pz 135 0.564309 2 S pz
82 -0.444896 1 Zn fxxz 50 0.413118 1 Zn dxz
Vector 95 Occ=0.000000D+00 E= 1.445633D+00
MO Center= 2.4D-01, 1.6D-01, 4.0D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -1.413373 3 S py 140 1.292022 2 S py
174 1.288697 3 S py 180 1.202650 3 S py
137 -1.119427 2 S py 143 -1.015147 2 S py
81 -0.676534 1 Zn fxxy 171 -0.666160 3 S py
134 0.526406 2 S py 49 0.391018 1 Zn dxy
Vector 96 Occ=0.000000D+00 E= 1.547126D+00
MO Center= -3.0D-01, 1.6D-01, -1.9D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.468227 1 Zn s 5 2.635576 1 Zn s
7 -2.328242 1 Zn s 169 2.232850 3 S s
24 -1.915400 1 Zn px 54 1.847566 1 Zn dxx
57 1.706491 1 Zn dyy 59 1.707613 1 Zn dzz
132 -1.707182 2 S s 142 -1.574292 2 S px
Vector 97 Occ=0.000000D+00 E= 1.598288D+00
MO Center= 1.4D-01, 1.6D-01, 5.0D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.343463 1 Zn s 5 11.145687 1 Zn s
7 -9.377900 1 Zn s 54 8.751342 1 Zn dxx
57 7.370920 1 Zn dyy 59 7.370438 1 Zn dzz
3 6.933943 1 Zn s 48 5.921048 1 Zn dxx
51 5.147191 1 Zn dyy 53 5.144721 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.600058D+00
MO Center= 3.6D-01, 1.6D-01, -7.5D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.748230 1 Zn fxxz 178 -1.266836 3 S pz
175 1.034181 3 S pz 181 1.005621 3 S pz
141 -0.904859 2 S pz 144 0.763761 2 S pz
138 0.728229 2 S pz 172 -0.657639 3 S pz
135 -0.517157 2 S pz 89 -0.507958 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.601709D+00
MO Center= 5.5D-01, 1.6D-01, 2.9D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.699129 1 Zn fxxy 177 -1.354342 3 S py
174 1.118718 3 S py 4 -1.081581 1 Zn s
180 1.073707 3 S py 140 -0.827668 2 S py
5 -0.786551 1 Zn s 143 0.708616 2 S py
171 -0.696056 3 S py 137 0.661077 2 S py
Vector 100 Occ=0.000000D+00 E= 1.830349D+00
MO Center= -1.3D+00, 1.6D-01, -2.3D-08, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.169738 1 Zn dxx 48 1.942634 1 Zn dxx
162 -1.816747 3 S s 139 -1.494358 2 S px
4 1.426544 1 Zn s 125 -1.369578 2 S s
176 1.340872 3 S px 3 1.009931 1 Zn s
169 -0.965390 3 S s 148 0.812374 2 S dyy
Vector 101 Occ=0.000000D+00 E= 1.833477D+00
MO Center= -2.2D+00, 1.7D-01, 7.4D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.901795 2 S dyz 155 -1.220862 2 S dyz
84 -0.580042 1 Zn fxyz 58 0.146743 1 Zn dyz
186 -0.041415 3 S dyz
Vector 102 Occ=0.000000D+00 E= 1.836999D+00
MO Center= -1.2D+00, 1.6D-01, 2.4D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.188344 1 Zn dxx 48 2.069474 1 Zn dxx
162 -1.805073 3 S s 139 -1.593960 2 S px
176 1.443881 3 S px 4 1.401400 1 Zn s
125 -1.313034 2 S s 3 1.022952 1 Zn s
169 -0.989711 3 S s 136 0.838889 2 S px
Vector 103 Occ=0.000000D+00 E= 1.903952D+00
MO Center= 2.2D+00, 1.5D-01, -3.0D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.907035 3 S dyz 192 -1.217994 3 S dyz
84 0.532460 1 Zn fxyz 58 0.151072 1 Zn dyz
149 0.072083 2 S dyz 155 -0.054662 2 S dyz
40 0.025355 1 Zn dyz 34 -0.025064 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.905556D+00
MO Center= 2.2D+00, 1.5D-01, -2.7D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.958685 3 S dzz 185 0.945408 3 S dyy
191 -0.607071 3 S dyy 193 0.609438 3 S dzz
83 0.371497 1 Zn fxyy 24 0.241600 1 Zn px
169 -0.234522 3 S s 85 -0.160160 1 Zn fxzz
132 0.153471 2 S s 7 0.101217 1 Zn s
Vector 105 Occ=0.000000D+00 E= 1.961157D+00
MO Center= 4.3D-01, 1.6D-01, 1.3D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.000146 1 Zn px 169 -3.931507 3 S s
132 3.818226 2 S s 125 2.281157 2 S s
85 2.118812 1 Zn fxzz 83 2.094920 1 Zn fxyy
176 -1.908001 3 S px 15 -1.358036 1 Zn px
48 -1.054488 1 Zn dxx 18 -1.018142 1 Zn px
Vector 106 Occ=0.000000D+00 E= 1.999279D+00
MO Center= -1.9D+00, 1.7D-01, 1.0D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.839466 2 S dxy 152 -1.571049 2 S dxy
81 0.892506 1 Zn fxxy 55 -0.468026 1 Zn dxy
49 -0.368778 1 Zn dxy 86 -0.363771 1 Zn fyyy
88 -0.364701 1 Zn fyzz 37 -0.325848 1 Zn dxy
31 0.319121 1 Zn dxy 143 -0.311625 2 S py
Vector 107 Occ=0.000000D+00 E= 2.008547D+00
MO Center= -1.9D+00, 1.7D-01, -3.5D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.826374 2 S dxz 153 -1.555917 2 S dxz
82 0.911845 1 Zn fxxz 56 -0.441253 1 Zn dxz
87 -0.372012 1 Zn fyyz 89 -0.372893 1 Zn fzzz
50 -0.342210 1 Zn dxz 38 -0.298962 1 Zn dxz
32 0.294345 1 Zn dxz 144 -0.295419 2 S pz
Vector 108 Occ=0.000000D+00 E= 2.056833D+00
MO Center= 1.9D+00, 1.5D-01, -2.9D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.846729 3 S dxz 190 -1.645767 3 S dxz
38 -0.942588 1 Zn dxz 32 0.858826 1 Zn dxz
50 -0.859002 1 Zn dxz 82 -0.609105 1 Zn fxxz
56 -0.495780 1 Zn dxz 153 -0.395386 2 S dxz
147 0.388264 2 S dxz 181 0.385385 3 S pz
Vector 109 Occ=0.000000D+00 E= 2.061807D+00
MO Center= 1.9D+00, 1.5D-01, 2.4D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.854499 3 S dxy 189 -1.649404 3 S dxy
37 -0.990616 1 Zn dxy 31 0.897679 1 Zn dxy
49 -0.878617 1 Zn dxy 81 -0.635796 1 Zn fxxy
55 -0.455918 1 Zn dxy 180 0.367840 3 S py
111 -0.353473 1 Zn gxyyy 113 -0.353645 1 Zn gxyzz
Vector 110 Occ=0.000000D+00 E= 2.085428D+00
MO Center= 2.1D-02, 1.6D-01, -6.4D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.677779 1 Zn dyz 34 -3.923599 1 Zn dyz
52 2.359047 1 Zn dyz 109 1.509346 1 Zn gxxyz
116 1.508155 1 Zn gyyyz 118 1.509638 1 Zn gyzzz
46 -1.369732 1 Zn dyz 58 -0.786668 1 Zn dyz
94 0.212936 1 Zn gxxyz 101 0.213390 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.085463D+00
MO Center= 2.1D-02, 1.6D-01, 9.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351052 1 Zn dyy 41 -2.326598 1 Zn dzz
33 -1.969192 1 Zn dyy 35 1.954314 1 Zn dzz
51 1.176931 1 Zn dyy 53 -1.182146 1 Zn dzz
115 0.759281 1 Zn gyyyy 108 0.753731 1 Zn gxxyy
110 -0.755570 1 Zn gxxzz 119 -0.749565 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.161198D+00
MO Center= 7.0D-02, 1.6D-01, -1.3D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.791312 1 Zn dxy 31 -4.065166 1 Zn dxy
49 2.725799 1 Zn dxy 111 1.534201 1 Zn gxyyy
113 1.535972 1 Zn gxyzz 106 1.524601 1 Zn gxxxy
43 -1.406297 1 Zn dxy 55 -1.353005 1 Zn dxy
183 0.320935 3 S dxy 180 0.311241 3 S py
Vector 113 Occ=0.000000D+00 E= 2.164185D+00
MO Center= 6.0D-02, 1.6D-01, 1.3D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.801443 1 Zn dxz 32 -4.074888 1 Zn dxz
50 2.735880 1 Zn dxz 112 1.536399 1 Zn gxyyz
114 1.538178 1 Zn gxzzz 107 1.526557 1 Zn gxxxz
44 -1.409117 1 Zn dxz 56 -1.347877 1 Zn dxz
181 0.306300 3 S pz 184 0.295850 3 S dxz
Vector 114 Occ=0.000000D+00 E= 2.216045D+00
MO Center= -2.5D-01, 1.6D-01, -8.1D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.633510 1 Zn dxx 4 -3.660862 1 Zn s
5 -3.251915 1 Zn s 139 -2.472482 2 S px
125 -2.371216 2 S s 176 2.275844 3 S px
162 -2.192659 3 S s 36 2.082275 1 Zn dxx
35 1.818675 1 Zn dzz 33 1.795666 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.310666D+00
MO Center= 1.5D-01, 1.6D-01, -2.3D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.316937 1 Zn px 162 -2.290360 3 S s
125 1.864794 2 S s 83 -1.788791 1 Zn fxyy
85 -1.790308 1 Zn fxzz 18 1.770783 1 Zn px
176 1.772355 3 S px 188 -1.376303 3 S dxx
12 1.086054 1 Zn px 124 -1.088360 2 S s
Vector 116 Occ=0.000000D+00 E= 2.471545D+00
MO Center= 2.1D-01, 1.6D-01, -2.0D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.545479 3 S s 125 3.902487 2 S s
54 -3.880511 1 Zn dxx 36 2.454079 1 Zn dxx
30 -2.257065 1 Zn dxx 7 -2.216633 1 Zn s
169 1.847764 3 S s 161 -1.580928 3 S s
179 -1.430549 3 S px 132 1.324813 2 S s
Vector 117 Occ=0.000000D+00 E= 3.564383D+00
MO Center= -9.0D-01, 1.6D-01, -1.9D-11, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.879211 2 S s 124 6.259468 2 S s
161 -3.976536 3 S s 162 -3.385432 3 S s
151 -3.053211 2 S dxx 154 -3.001173 2 S dyy
156 -2.999297 2 S dzz 123 -2.584135 2 S s
145 -2.327912 2 S dxx 148 -2.324425 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.687480D+00
MO Center= 8.0D-01, 1.5D-01, -7.5D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.389316 3 S s 125 7.117341 2 S s
161 6.012331 3 S s 7 5.606767 1 Zn s
124 3.998014 2 S s 54 -3.844589 1 Zn dxx
188 -3.613409 3 S dxx 191 -3.428416 3 S dyy
193 -3.429913 3 S dzz 160 -2.734213 3 S s
Vector 119 Occ=0.000000D+00 E= 3.737422D+00
MO Center= 2.1D-02, 1.6D-01, 1.5D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.464666 1 Zn fxxy 76 1.413058 1 Zn fyyy
78 1.408113 1 Zn fyzz 13 -1.218292 1 Zn py
86 -0.937255 1 Zn fyyy 88 -0.935409 1 Zn fyzz
81 -0.924054 1 Zn fxxy 16 0.543860 1 Zn py
25 -0.509328 1 Zn py 22 -0.398555 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.740405D+00
MO Center= 2.1D-02, 1.6D-01, -1.3D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464893 1 Zn fxxz 77 1.414361 1 Zn fyyz
79 1.409419 1 Zn fzzz 14 -1.216740 1 Zn pz
87 -0.938916 1 Zn fyyz 89 -0.937061 1 Zn fzzz
82 -0.925597 1 Zn fxxz 17 0.544727 1 Zn pz
26 -0.509281 1 Zn pz 23 -0.397527 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.939001D+00
MO Center= 9.5D-02, 1.6D-01, 1.9D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.339336 1 Zn px 162 -1.807506 3 S s
132 1.727333 2 S s 161 -1.689708 3 S s
169 -1.582760 3 S s 73 -1.516986 1 Zn fxyy
75 -1.508708 1 Zn fxzz 70 -1.244221 1 Zn fxxx
12 1.178945 1 Zn px 80 1.087818 1 Zn fxxx
Vector 122 Occ=0.000000D+00 E= 4.193695D+00
MO Center= 1.1D-02, 1.6D-01, -8.1D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.467569 1 Zn s 3 14.641542 1 Zn s
48 11.362384 1 Zn dxx 51 11.010165 1 Zn dyy
53 11.009857 1 Zn dzz 6 -10.595408 1 Zn s
5 9.307558 1 Zn s 7 -6.351766 1 Zn s
54 6.235553 1 Zn dxx 57 6.143695 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665784D+00
MO Center= 2.1D-02, 1.6D-01, 1.9D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.833819 1 Zn fyzz 88 -1.563103 1 Zn fyzz
76 -0.946320 1 Zn fyyy 86 0.526881 1 Zn fyyy
68 0.158652 1 Zn fyzz 66 -0.052996 1 Zn fyyy
19 -0.038939 1 Zn py 16 0.034698 1 Zn py
Vector 124 Occ=0.000000D+00 E= 4.665784D+00
MO Center= 2.1D-02, 1.6D-01, 1.9D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.837024 1 Zn fyyz 87 -1.565296 1 Zn fyyz
79 -0.943116 1 Zn fzzz 89 0.524688 1 Zn fzzz
67 0.158725 1 Zn fyyz 69 -0.052923 1 Zn fzzz
20 -0.038598 1 Zn pz 17 0.034127 1 Zn pz
74 0.026083 1 Zn fxyz
Vector 125 Occ=0.000000D+00 E= 4.675250D+00
MO Center= 2.1D-02, 1.6D-01, 1.1D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635087 1 Zn fxyz 84 -2.583669 1 Zn fxyz
64 0.259939 1 Zn fxyz 192 0.083784 3 S dyz
155 -0.072065 2 S dyz 186 -0.044497 3 S dyz
149 0.039809 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675260D+00
MO Center= 2.1D-02, 1.6D-01, 2.0D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.318850 1 Zn fxyy 75 -2.316216 1 Zn fxzz
83 -1.294628 1 Zn fxyy 85 1.289053 1 Zn fxzz
63 0.129906 1 Zn fxyy 65 -0.130032 1 Zn fxzz
191 0.043179 3 S dyy 193 -0.040671 3 S dzz
154 -0.037608 2 S dyy 156 0.034458 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790184D+00
MO Center= 2.4D-02, 1.6D-01, -4.1D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.968422 1 Zn fxxy 81 -1.800760 1 Zn fxxy
78 -0.772957 1 Zn fyzz 76 -0.756937 1 Zn fyyy
88 0.562275 1 Zn fyzz 86 0.553350 1 Zn fyyy
189 -0.281571 3 S dxy 152 0.250754 2 S dxy
61 0.169494 1 Zn fxxy 177 0.142813 3 S py
Vector 128 Occ=0.000000D+00 E= 4.791974D+00
MO Center= 2.3D-02, 1.6D-01, 4.1D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.967947 1 Zn fxxz 82 -1.800986 1 Zn fxxz
79 -0.765424 1 Zn fzzz 77 -0.749677 1 Zn fyyz
89 0.558249 1 Zn fzzz 87 0.549478 1 Zn fyyz
190 -0.281222 3 S dxz 153 0.251210 2 S dxz
62 0.169665 1 Zn fxxz 178 0.142431 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.091135D+00
MO Center= 2.1D-02, 1.6D-01, 3.2D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.976480 1 Zn fxyy 85 1.982781 1 Zn fxzz
75 -1.718805 1 Zn fxzz 73 -1.708439 1 Zn fxyy
70 1.467330 1 Zn fxxx 15 -1.184400 1 Zn px
24 1.182229 1 Zn px 169 -1.097723 3 S s
162 1.088345 3 S s 132 0.886960 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993472D+00
MO Center= 2.1D-02, 1.6D-01, -3.1D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.290325 1 Zn dyz 40 -3.932885 1 Zn dyz
109 -3.378885 1 Zn gxxyz 116 -3.392411 1 Zn gyyyz
118 -3.388829 1 Zn gyzzz 46 1.671885 1 Zn dyz
52 -1.348247 1 Zn dyz 58 0.400204 1 Zn dyz
94 -0.064833 1 Zn gxxyz 103 -0.062936 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993479D+00
MO Center= 2.1D-02, 1.6D-01, -1.6D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.652656 1 Zn dyy 35 -2.637631 1 Zn dzz
39 -1.979603 1 Zn dyy 41 1.953259 1 Zn dzz
115 -1.705895 1 Zn gyyyy 108 -1.693391 1 Zn gxxyy
110 1.685446 1 Zn gxxzz 119 1.684697 1 Zn gzzzz
45 0.844200 1 Zn dyy 47 -0.827672 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051500D+00
MO Center= 1.9D-02, 1.6D-01, -1.8D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.518563 1 Zn dxy 37 -4.160310 1 Zn dxy
111 -3.508010 1 Zn gxyyy 113 -3.504518 1 Zn gxyzz
106 -3.414733 1 Zn gxxxy 43 1.752581 1 Zn dxy
49 -1.618386 1 Zn dxy 55 0.661594 1 Zn dxy
180 -0.110409 3 S py 143 0.107627 2 S py
Vector 133 Occ=0.000000D+00 E= 6.053569D+00
MO Center= 1.9D-02, 1.6D-01, 1.8D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.519913 1 Zn dxz 38 -4.161814 1 Zn dxz
112 -3.509293 1 Zn gxyyz 114 -3.505808 1 Zn gxzzz
107 -3.416152 1 Zn gxxxz 44 1.753060 1 Zn dxz
50 -1.618988 1 Zn dxz 56 0.661601 1 Zn dxz
181 -0.110419 3 S pz 144 0.107613 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213935D+00
MO Center= 2.3D-02, 1.6D-01, -1.4D-10, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.593661 1 Zn dxx 36 -2.867821 1 Zn dxx
54 2.265777 1 Zn dxx 162 -2.189309 3 S s
105 -2.105050 1 Zn gxxxx 117 2.106892 1 Zn gyyzz
125 -1.841755 2 S s 35 -1.812099 1 Zn dzz
33 -1.787220 1 Zn dyy 48 -1.517969 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082817D+00
MO Center= 2.1D-02, 1.6D-01, -1.8D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.882901 1 Zn gyyzz 115 -0.870014 1 Zn gyyyy
102 -0.709609 1 Zn gyyzz 108 0.682101 1 Zn gxxyy
119 -0.667936 1 Zn gzzzz 110 -0.545540 1 Zn gxxzz
4 -0.456689 1 Zn s 48 -0.169114 1 Zn dxx
51 -0.165194 1 Zn dyy 53 -0.165752 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082841D+00
MO Center= 2.1D-02, 1.6D-01, -1.9D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.413722 1 Zn gyyyz 118 -3.005351 1 Zn gyzzz
109 -1.240461 1 Zn gxxyz 101 -0.525616 1 Zn gyyyz
103 0.461819 1 Zn gyzzz 94 0.190370 1 Zn gxxyz
112 0.053244 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084657D+00
MO Center= 2.1D-02, 1.6D-01, -2.7D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.738749 1 Zn gxyzz 111 -2.452223 1 Zn gxyyy
98 -1.035370 1 Zn gxyzz 96 0.378355 1 Zn gxyyy
106 0.218658 1 Zn gxxxy 91 -0.032402 1 Zn gxxxy
117 -0.031265 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084663D+00
MO Center= 2.1D-02, 1.6D-01, -2.3D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.027766 1 Zn gxyyz 114 -2.168058 1 Zn gxzzz
97 -1.081997 1 Zn gxyyz 99 0.332473 1 Zn gxzzz
107 -0.185510 1 Zn gxxxz 109 0.033612 1 Zn gxxyz
92 0.027461 1 Zn gxxxz 116 -0.026793 1 Zn gyyyz
Vector 139 Occ=0.000000D+00 E= 7.085378D+00
MO Center= 2.2D-02, 1.6D-01, 3.2D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.668497 1 Zn gxxyy 110 -3.615756 1 Zn gxxzz
117 -0.836522 1 Zn gyyzz 119 0.726721 1 Zn gzzzz
93 -0.574151 1 Zn gxxyy 95 0.545577 1 Zn gxxzz
115 -0.482430 1 Zn gyyyy 102 0.119677 1 Zn gyyzz
104 -0.116743 1 Zn gzzzz 4 0.090135 1 Zn s
Vector 140 Occ=0.000000D+00 E= 7.085395D+00
MO Center= 2.2D-02, 1.6D-01, 4.4D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.282812 1 Zn gxxyz 118 -1.755023 1 Zn gyzzz
94 -1.119504 1 Zn gxxyz 116 -0.662824 1 Zn gyyyz
103 0.270879 1 Zn gyzzz 101 0.102884 1 Zn gyyyz
112 -0.044411 1 Zn gxyyz 107 0.032320 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.096099D+00
MO Center= 2.2D-02, 1.6D-01, 4.3D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.547472 1 Zn gxxxy 113 -2.956305 1 Zn gxyzz
111 -2.392056 1 Zn gxyyy 91 -0.528830 1 Zn gxxxy
98 0.469125 1 Zn gxyzz 96 0.382451 1 Zn gxyyy
31 -0.143512 1 Zn dxy 37 0.121681 1 Zn dxy
49 0.090886 1 Zn dxy 189 0.084473 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098155D+00
MO Center= 2.2D-02, 1.6D-01, -4.1D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.548698 1 Zn gxxxz 114 -2.655180 1 Zn gxzzz
112 -2.176691 1 Zn gxyyz 92 -0.528993 1 Zn gxxxz
99 0.422558 1 Zn gxzzz 97 0.349076 1 Zn gxyyz
32 -0.142312 1 Zn dxz 38 0.120892 1 Zn dxz
50 0.090584 1 Zn dxz 190 0.084389 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.177945D+00
MO Center= 2.1D-02, 1.6D-01, -1.2D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.881056 1 Zn gxxzz 108 2.777488 1 Zn gxxyy
105 -1.503617 1 Zn gxxxx 117 -0.965909 1 Zn gyyzz
3 0.726348 1 Zn s 48 -0.670820 1 Zn dxx
5 0.638345 1 Zn s 4 0.615777 1 Zn s
95 -0.603141 1 Zn gxxzz 93 -0.587424 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.047405D+00
MO Center= 2.2D-02, 1.6D-01, -6.4D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.388124 1 Zn s 3 27.341870 1 Zn s
6 -24.374400 1 Zn s 48 20.210644 1 Zn dxx
51 19.804346 1 Zn dyy 53 19.803675 1 Zn dzz
108 -17.453676 1 Zn gxxyy 110 -17.454256 1 Zn gxxzz
117 -17.450611 1 Zn gyyzz 39 -11.917920 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200426D+01
MO Center= -1.6D+00, 1.6D-01, -1.1D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.781160 2 S s 125 3.808037 2 S s
122 -2.971888 2 S s 145 -2.274313 2 S dxx
148 -2.263927 2 S dyy 150 -2.264346 2 S dzz
161 -1.887051 3 S s 154 -1.716683 2 S dyy
156 -1.716498 2 S dzz 151 -1.688264 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.208921D+01
MO Center= 1.6D+00, 1.5D-01, 2.0D-12, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.732876 3 S s 162 4.640409 3 S s
159 -2.971039 3 S s 125 2.496367 2 S s
182 -2.311323 3 S dxx 185 -2.306301 3 S dyy
187 -2.304722 3 S dzz 7 2.078932 1 Zn s
188 -1.870935 3 S dxx 191 -1.855452 3 S dyy
Vector 147 Occ=0.000000D+00 E= 1.542225D+01
MO Center= 2.1D-02, 1.6D-01, 4.6D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.518925 1 Zn gxxyy 115 1.510379 1 Zn gyyyy
119 -1.466531 1 Zn gzzzz 110 -1.457486 1 Zn gxxzz
39 1.351920 1 Zn dyy 41 -1.322936 1 Zn dzz
95 0.934167 1 Zn gxxzz 100 -0.924389 1 Zn gyyyy
104 0.926119 1 Zn gzzzz 93 -0.914102 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542226D+01
MO Center= 2.1D-02, 1.6D-01, 2.9D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.976473 1 Zn gxxyz 116 2.977127 1 Zn gyyyz
118 2.976817 1 Zn gyzzz 40 2.674908 1 Zn dyz
94 -1.848313 1 Zn gxxyz 101 -1.851077 1 Zn gyyyz
103 -1.850016 1 Zn gyzzz 34 -1.482888 1 Zn dyz
52 0.677197 1 Zn dyz 46 0.423760 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546382D+01
MO Center= -1.4D-01, 1.6D-01, 2.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.643527 1 Zn py 22 6.517555 1 Zn py
71 -5.298165 1 Zn fxxy 76 -5.286150 1 Zn fyyy
78 -5.284439 1 Zn fyzz 16 3.947744 1 Zn py
81 -3.457536 1 Zn fxxy 86 -3.462593 1 Zn fyyy
88 -3.463285 1 Zn fyzz 19 2.738385 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546477D+01
MO Center= -1.2D-01, 1.6D-01, -2.3D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.508822 1 Zn pz 23 5.550001 1 Zn pz
72 -4.510331 1 Zn fxxz 77 -4.502394 1 Zn fyyz
79 -4.501066 1 Zn fzzz 17 3.361820 1 Zn pz
82 -2.944364 1 Zn fxxz 87 -2.948302 1 Zn fyyz
89 -2.948844 1 Zn fzzz 107 2.712131 1 Zn gxxxz
Vector 151 Occ=0.000000D+00 E= 1.546780D+01
MO Center= 1.8D-01, 1.6D-01, 2.3D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.250796 1 Zn py 22 10.446281 1 Zn py
71 -8.510275 1 Zn fxxy 76 -8.468071 1 Zn fyyy
78 -8.464216 1 Zn fyzz 16 6.325642 1 Zn py
81 -5.538587 1 Zn fxxy 86 -5.549919 1 Zn fyyy
88 -5.551472 1 Zn fyzz 19 4.388063 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.546925D+01
MO Center= 1.6D-01, 1.6D-01, -2.6D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.889618 1 Zn pz 23 10.991115 1 Zn pz
72 -8.952551 1 Zn fxxz 77 -8.912153 1 Zn fyyz
79 -8.908190 1 Zn fzzz 17 6.655571 1 Zn pz
82 -5.827822 1 Zn fxxz 87 -5.838434 1 Zn fyyz
89 -5.840038 1 Zn fzzz 20 4.617010 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556881D+01
MO Center= -2.6D-02, 1.6D-01, -1.6D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.075168 1 Zn px 21 12.090725 1 Zn px
73 -9.987739 1 Zn fxyy 75 -9.960503 1 Zn fxzz
70 -9.684305 1 Zn fxxx 15 7.206714 1 Zn px
80 -6.328578 1 Zn fxxx 83 -6.226897 1 Zn fxyy
85 -6.238085 1 Zn fxzz 18 4.900163 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558468D+01
MO Center= 4.3D-02, 1.6D-01, 7.1D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.188767 1 Zn gyyzz 48 -1.595939 1 Zn dxx
119 1.602482 1 Zn gzzzz 115 1.586398 1 Zn gyyyy
6 1.491850 1 Zn s 36 -1.408631 1 Zn dxx
41 1.371483 1 Zn dzz 39 1.357119 1 Zn dyy
35 -1.249792 1 Zn dzz 33 -1.241512 1 Zn dyy
Vector 155 Occ=0.000000D+00 E= 1.560483D+01
MO Center= 2.1D-02, 1.6D-01, -1.9D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.601908 1 Zn fyzz 78 -1.519753 1 Zn fyzz
66 -0.874778 1 Zn fyyy 88 0.600429 1 Zn fyzz
76 0.483657 1 Zn fyyy 86 -0.220641 1 Zn fyyy
71 -0.030694 1 Zn fxxy 13 0.028985 1 Zn py
Vector 156 Occ=0.000000D+00 E= 1.560483D+01
MO Center= 2.1D-02, 1.6D-01, -1.8D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.613120 1 Zn fyyz 77 -1.485793 1 Zn fyyz
69 -0.863567 1 Zn fzzz 87 0.628819 1 Zn fyyz
79 0.517618 1 Zn fzzz 89 -0.192252 1 Zn fzzz
72 0.030189 1 Zn fxxz 14 -0.028085 1 Zn pz
17 -0.026387 1 Zn pz
Vector 157 Occ=0.000000D+00 E= 1.561112D+01
MO Center= 2.1D-02, 1.6D-01, -1.7D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258556 1 Zn fxyz 74 -2.459229 1 Zn fxyz
84 1.015066 1 Zn fxyz 192 -0.026575 3 S dyz
Vector 158 Occ=0.000000D+00 E= 1.561113D+01
MO Center= 2.1D-02, 1.6D-01, -1.7D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.132651 1 Zn fxyy 65 -2.125559 1 Zn fxzz
75 1.340263 1 Zn fxzz 73 -1.118770 1 Zn fxyy
83 0.577723 1 Zn fxyy 85 -0.437264 1 Zn fxzz
12 -0.157442 1 Zn px 21 -0.135061 1 Zn px
70 0.108798 1 Zn fxxx 15 -0.080910 1 Zn px
Vector 159 Occ=0.000000D+00 E= 1.564506D+01
MO Center= 4.5D-02, 1.6D-01, -1.6D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.720579 1 Zn gxxyy 110 7.731931 1 Zn gxxzz
117 7.296006 1 Zn gyyzz 6 7.132941 1 Zn s
4 -4.783709 1 Zn s 30 -4.103815 1 Zn dxx
105 4.082926 1 Zn gxxxx 33 -3.801129 1 Zn dyy
35 -3.807230 1 Zn dzz 51 -3.705220 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566841D+01
MO Center= 1.9D-02, 1.6D-01, 5.3D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706756 1 Zn fxxy 71 -1.357344 1 Zn fxxy
81 0.866202 1 Zn fxxy 68 -0.679029 1 Zn fyzz
66 -0.655592 1 Zn fyyy 78 0.655313 1 Zn fyzz
76 0.641782 1 Zn fyyy 13 -0.337168 1 Zn py
22 -0.308625 1 Zn py 16 -0.155585 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.566854D+01
MO Center= 2.0D-02, 1.6D-01, -5.3D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.706927 1 Zn fxxz 72 -1.359993 1 Zn fxxz
82 0.864848 1 Zn fxxz 69 -0.667431 1 Zn fzzz
67 -0.644131 1 Zn fyyz 79 0.646376 1 Zn fzzz
77 0.632926 1 Zn fyyz 14 -0.333959 1 Zn pz
23 -0.305784 1 Zn pz 17 -0.154004 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.583843D+01
MO Center= 2.2D-02, 1.6D-01, 1.8D-11, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.961764 1 Zn px 70 -2.664801 1 Zn fxxx
21 2.313101 1 Zn px 83 -2.030188 1 Zn fxyy
85 -2.031139 1 Zn fxzz 15 1.867964 1 Zn px
63 -1.722437 1 Zn fxyy 65 -1.725883 1 Zn fxzz
18 1.279494 1 Zn px 60 0.990790 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.700744D+01
MO Center= -2.1D+00, 1.7D-01, -4.1D-10, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.357177 2 S py 127 -1.193629 2 S py
137 -0.939190 2 S py 140 0.585431 2 S py
143 -0.411457 2 S py 134 0.251351 2 S py
167 -0.232917 3 S py 164 0.205870 3 S py
174 0.156705 3 S py 71 0.108798 1 Zn fxxy
Vector 164 Occ=0.000000D+00 E= 1.701374D+01
MO Center= -2.0D+00, 1.7D-01, 4.9D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.345816 2 S pz 128 -1.183553 2 S pz
138 -0.931300 2 S pz 141 0.580003 2 S pz
144 -0.406535 2 S pz 168 -0.291716 3 S pz
165 0.257469 3 S pz 135 0.246975 2 S pz
175 0.197466 3 S pz 178 -0.114486 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.706880D+01
MO Center= 2.0D+00, 1.5D-01, -7.9D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.346504 3 S pz 165 -1.183557 3 S pz
175 -0.935276 3 S pz 178 0.588294 3 S pz
181 -0.420318 3 S pz 131 0.293335 2 S pz
172 0.269834 3 S pz 128 -0.256934 2 S pz
138 -0.207916 2 S pz 72 0.161800 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707573D+01
MO Center= 2.1D+00, 1.5D-01, 1.7D-11, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.357533 3 S py 164 -1.193789 3 S py
174 -0.943177 3 S py 177 0.592591 3 S py
180 -0.422419 3 S py 171 0.269784 3 S py
130 0.234610 2 S py 127 -0.205314 2 S py
137 -0.167236 2 S py 71 0.156674 1 Zn fxxy
Vector 167 Occ=0.000000D+00 E= 1.724869D+01
MO Center= -6.9D-01, 1.6D-01, -4.1D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.134904 2 S px 24 1.047438 1 Zn px
169 -1.022872 3 S s 126 0.981237 2 S px
136 0.878068 2 S px 12 -0.870193 1 Zn px
132 0.835039 2 S s 166 -0.822279 3 S px
139 -0.739417 2 S px 163 0.713059 3 S px
Vector 168 Occ=0.000000D+00 E= 1.743991D+01
MO Center= 6.7D-01, 1.5D-01, -1.3D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.557574 3 S s 125 1.403839 2 S s
166 -1.148204 3 S px 163 0.982384 3 S px
176 -0.984422 3 S px 54 -0.974607 1 Zn dxx
173 0.947425 3 S px 129 0.836039 2 S px
139 0.747428 2 S px 7 -0.725300 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.934786D+01
MO Center= 2.1D-02, 1.6D-01, -3.9D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.703512 1 Zn gyyzz 117 -3.089179 1 Zn gyyzz
100 -1.044617 1 Zn gyyyy 104 -0.854560 1 Zn gzzzz
93 0.576719 1 Zn gxxyy 115 0.575814 1 Zn gyyyy
95 -0.565496 1 Zn gxxzz 119 0.472764 1 Zn gzzzz
110 0.322980 1 Zn gxxzz 108 -0.299064 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934786D+01
MO Center= 2.1D-02, 1.6D-01, -3.9D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.991281 1 Zn gyyyz 103 -3.611544 1 Zn gyzzz
116 -2.171863 1 Zn gyyyz 118 1.965968 1 Zn gyzzz
94 -1.141081 1 Zn gxxyz 109 0.621427 1 Zn gxxyz
97 0.062855 1 Zn gxyyz 112 -0.034208 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.934941D+01
MO Center= 2.1D-02, 1.6D-01, -4.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.991565 1 Zn gxyzz 113 -4.350288 1 Zn gxyzz
96 -2.843525 1 Zn gxyyy 111 1.546794 1 Zn gxyyy
91 0.180509 1 Zn gxxxy 106 -0.099290 1 Zn gxxxy
102 -0.036361 1 Zn gyyzz 93 -0.033103 1 Zn gxxyy
95 0.028257 1 Zn gxxzz
Vector 172 Occ=0.000000D+00 E= 1.934941D+01
MO Center= 2.1D-02, 1.6D-01, -4.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.252725 1 Zn gxyyz 112 -4.490844 1 Zn gxyyz
99 -2.583781 1 Zn gxzzz 114 1.407008 1 Zn gxzzz
92 -0.167905 1 Zn gxxxz 107 0.092370 1 Zn gxxxz
94 0.061155 1 Zn gxxyz 101 -0.034822 1 Zn gyyyz
109 -0.033289 1 Zn gxxyz
Vector 173 Occ=0.000000D+00 E= 1.935071D+01
MO Center= 2.1D-02, 1.6D-01, 5.7D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.341758 1 Zn gxxyy 95 -4.278846 1 Zn gxxzz
108 -2.365911 1 Zn gxxyy 110 2.326519 1 Zn gxxzz
104 0.839762 1 Zn gzzzz 102 -0.764129 1 Zn gyyzz
100 -0.596400 1 Zn gyyyy 119 -0.458389 1 Zn gzzzz
117 0.412700 1 Zn gyyzz 115 0.322750 1 Zn gyyyy
Vector 174 Occ=0.000000D+00 E= 1.935072D+01
MO Center= 2.1D-02, 1.6D-01, 6.0D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.621067 1 Zn gxxyz 109 -4.692683 1 Zn gxxyz
103 -1.939476 1 Zn gyzzz 118 1.055073 1 Zn gyzzz
101 -0.933006 1 Zn gyyyz 116 0.507290 1 Zn gyyyz
97 -0.075648 1 Zn gxyyz 112 0.041175 1 Zn gxyyz
92 0.038510 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935823D+01
MO Center= 2.1D-02, 1.6D-01, -3.7D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.102486 1 Zn gxxxy 98 -3.423281 1 Zn gxyzz
96 -2.946000 1 Zn gxyyy 106 -2.252281 1 Zn gxxxy
113 1.850438 1 Zn gxyzz 111 1.590577 1 Zn gxyyy
93 -0.095569 1 Zn gxxyy 108 0.051796 1 Zn gxxyy
37 -0.036895 1 Zn dxy 189 -0.035237 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.935892D+01
MO Center= 2.1D-02, 1.6D-01, 3.6D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.103315 1 Zn gxxxz 99 -3.177199 1 Zn gxzzz
97 -2.733239 1 Zn gxyyz 107 -2.252728 1 Zn gxxxz
114 1.716744 1 Zn gxzzz 112 1.475018 1 Zn gxyyz
94 -0.080058 1 Zn gxxyz 109 0.043727 1 Zn gxxyz
38 -0.036741 1 Zn dxz 190 -0.035236 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941079D+01
MO Center= 2.1D-02, 1.6D-01, -5.0D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.895390 1 Zn gxxzz 93 3.822072 1 Zn gxxyy
110 -2.180299 1 Zn gxxzz 108 -2.140230 1 Zn gxxyy
90 -1.323805 1 Zn gxxxx 102 -0.989760 1 Zn gyyzz
105 0.755757 1 Zn gxxxx 104 -0.501969 1 Zn gzzzz
48 0.488765 1 Zn dxx 100 -0.489635 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488832D+01
MO Center= 2.1D-02, 1.6D-01, -1.9D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073131 1 Zn py 71 -4.078243 1 Zn fxxy
76 -4.082834 1 Zn fyyy 78 -4.082862 1 Zn fyzz
61 -3.744929 1 Zn fxxy 66 -3.743183 1 Zn fyyy
68 -3.743185 1 Zn fyzz 22 2.948059 1 Zn py
10 1.761046 1 Zn py 16 1.751403 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.488942D+01
MO Center= 2.1D-02, 1.6D-01, 2.0D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073730 1 Zn pz 72 -4.078642 1 Zn fxxz
77 -4.083235 1 Zn fyyz 79 -4.083219 1 Zn fzzz
62 -3.744965 1 Zn fxxz 67 -3.743236 1 Zn fyyz
69 -3.743253 1 Zn fzzz 23 2.948500 1 Zn pz
11 1.761095 1 Zn pz 17 1.751671 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502826D+01
MO Center= 2.2D-02, 1.6D-01, 2.6D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.258331 1 Zn px 70 -4.231909 1 Zn fxxx
73 -4.185070 1 Zn fxyy 75 -4.185096 1 Zn fxzz
60 -3.752602 1 Zn fxxx 63 -3.767833 1 Zn fxyy
65 -3.767818 1 Zn fxzz 21 3.084540 1 Zn px
15 1.863528 1 Zn px 9 1.775574 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134633D+01
MO Center= 2.1D-02, 1.6D-01, -1.1D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.357620 1 Zn dyy 47 -11.232809 1 Zn dzz
33 -8.641959 1 Zn dyy 35 8.542061 1 Zn dzz
95 -7.333739 1 Zn gxxzz 100 7.337545 1 Zn gyyyy
93 7.259087 1 Zn gxxyy 104 -7.255392 1 Zn gzzzz
110 -5.425174 1 Zn gxxzz 115 5.430761 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134634D+01
MO Center= 2.1D-02, 1.6D-01, -2.5D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591449 1 Zn dyz 34 -17.184797 1 Zn dyz
94 14.593484 1 Zn gxxyz 101 14.593575 1 Zn gyyyz
103 14.593617 1 Zn gyzzz 109 10.798956 1 Zn gxxyz
116 10.798887 1 Zn gyyyz 118 10.798854 1 Zn gyzzz
40 -9.562484 1 Zn dyz 52 0.297473 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136508D+01
MO Center= 2.1D-02, 1.6D-01, -2.4D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581952 1 Zn dxy 31 -17.237580 1 Zn dxy
91 14.593024 1 Zn gxxxy 96 14.595869 1 Zn gxyyy
98 14.595942 1 Zn gxyzz 106 10.828244 1 Zn gxxxy
111 10.824320 1 Zn gxyyy 113 10.824266 1 Zn gxyzz
37 -9.516239 1 Zn dxy 49 0.347744 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136536D+01
MO Center= 2.1D-02, 1.6D-01, 2.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582624 1 Zn dxz 32 -17.238012 1 Zn dxz
92 14.593476 1 Zn gxxxz 97 14.596292 1 Zn gxyyz
99 14.596364 1 Zn gxzzz 107 10.828493 1 Zn gxxxz
112 10.824589 1 Zn gxyyz 114 10.824535 1 Zn gxzzz
38 -9.516596 1 Zn dxz 50 0.347720 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140565D+01
MO Center= 2.1D-02, 1.6D-01, -5.8D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027836 1 Zn dxx 30 -10.010008 1 Zn dxx
102 -8.468846 1 Zn gyyzz 90 8.406683 1 Zn gxxxx
47 -6.609839 1 Zn dzz 45 -6.395686 1 Zn dyy
117 -6.346485 1 Zn gyyzz 105 6.268658 1 Zn gxxxx
36 -5.434927 1 Zn dxx 35 5.132770 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674109D+01
MO Center= 2.1D-02, 1.6D-01, -1.1D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.979331 1 Zn gxxyy 110 27.980424 1 Zn gxxzz
117 27.974594 1 Zn gyyzz 30 -21.147687 1 Zn dxx
33 -21.147671 1 Zn dyy 35 -21.149402 1 Zn dzz
93 20.628363 1 Zn gxxyy 95 20.629818 1 Zn gxxzz
102 20.625071 1 Zn gyyzz 6 17.225195 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430571D+01
MO Center= 2.1D-02, 1.6D-01, -2.3D-12, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955698 1 Zn s 30 -26.472464 1 Zn dxx
33 -26.403624 1 Zn dyy 35 -26.403646 1 Zn dzz
108 25.679761 1 Zn gxxyy 110 25.679797 1 Zn gxxzz
117 25.652709 1 Zn gyyzz 3 20.812541 1 Zn s
6 20.207813 1 Zn s 5 -15.780565 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942617D+02
MO Center= -1.5D+00, 1.6D-01, 9.9D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.787507 2 S s 122 -1.593274 2 S s
120 -1.424490 2 S s 124 1.071433 2 S s
125 0.862222 2 S s 123 0.784812 2 S s
158 -0.778013 3 S s 159 0.692493 3 S s
157 0.620136 3 S s 145 -0.539228 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943411D+02
MO Center= 1.5D+00, 1.5D-01, 2.9D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.787907 3 S s 159 -1.595405 3 S s
157 -1.424566 3 S s 162 1.074577 3 S s
161 1.058798 3 S s 121 0.778630 2 S s
160 0.774558 3 S s 122 -0.695758 2 S s
120 -0.620269 2 S s 125 0.620039 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475180D+02
MO Center= 2.1D-02, 1.6D-01, 1.3D-14, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913817D+01
MO Center= -2.2D+00, 1.7D-01, -6.5D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654159 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910609D+01
MO Center= 2.2D+00, 1.5D-01, -1.6D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654163 3 S s 157 0.410920 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246513D+01
MO Center= 2.1D-02, 1.6D-01, 5.0D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986485 1 Zn s 3 -0.045019 1 Zn s
4 0.033526 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744320D+01
MO Center= 2.1D-02, 1.6D-01, -4.6D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998882 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744243D+01
MO Center= 2.1D-02, 1.6D-01, 4.2D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998887 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744088D+01
MO Center= 2.1D-02, 1.6D-01, -2.9D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998856 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.219344D+00
MO Center= -2.2D+00, 1.7D-01, -4.4D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590859 2 S s 122 0.520976 2 S s
121 -0.320537 2 S s 120 -0.119601 2 S s
124 0.026676 2 S s
Vector 9 Occ=1.000000D+00 E=-8.187366D+00
MO Center= 2.2D+00, 1.5D-01, 2.2D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589591 3 S s 159 0.521819 3 S s
158 -0.320638 3 S s 157 -0.119629 3 S s
161 0.026836 3 S s
Vector 10 Occ=1.000000D+00 E=-6.177472D+00
MO Center= -2.2D+00, 1.7D-01, -1.4D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707367 2 S px 126 0.378195 2 S px
136 0.060118 2 S px
Vector 11 Occ=1.000000D+00 E=-6.176166D+00
MO Center= -2.2D+00, 1.7D-01, 3.0D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.708036 2 S py 127 0.377482 2 S py
137 0.059281 2 S py
Vector 12 Occ=1.000000D+00 E=-6.174741D+00
MO Center= -2.2D+00, 1.7D-01, -1.2D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707918 2 S pz 128 0.377803 2 S pz
138 0.058908 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.157908D+00
MO Center= 2.2D+00, 1.5D-01, 4.5D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.706993 3 S py 164 0.378298 3 S py
174 0.059799 3 S py
Vector 14 Occ=1.000000D+00 E=-6.144919D+00
MO Center= 2.2D+00, 1.5D-01, 3.1D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707084 3 S px 163 0.378266 3 S px
173 0.060491 3 S px
Vector 15 Occ=1.000000D+00 E=-6.140149D+00
MO Center= 2.2D+00, 1.5D-01, -5.3D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707586 3 S pz 165 0.378186 3 S pz
175 0.058826 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.098380D+00
MO Center= 2.0D-02, 1.6D-01, 1.2D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622022 1 Zn s 4 0.315000 1 Zn s
5 -0.145980 1 Zn s 30 0.145805 1 Zn dxx
33 0.146257 1 Zn dyy 35 0.145722 1 Zn dzz
6 0.087456 1 Zn s 48 0.069412 1 Zn dxx
51 0.069095 1 Zn dyy 53 0.069108 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.490663D+00
MO Center= 2.1D-02, 1.6D-01, -5.9D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984682 1 Zn py 19 -0.026561 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.488607D+00
MO Center= 2.1D-02, 1.6D-01, 6.0D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984793 1 Zn pz 20 -0.026578 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.486849D+00
MO Center= 2.1D-02, 1.6D-01, 4.0D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985560 1 Zn px 18 -0.028067 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.243779D-01
MO Center= 1.5D+00, 1.5D-01, 1.8D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638018 3 S s 160 -0.328551 3 S s
162 0.276028 3 S s 30 0.226039 1 Zn dxx
159 -0.202798 3 S s 124 0.192893 2 S s
35 -0.105476 1 Zn dzz 33 -0.104362 1 Zn dyy
123 -0.101347 2 S s 125 0.098308 2 S s
Vector 21 Occ=1.000000D+00 E=-8.948721D-01
MO Center= -1.5D+00, 1.6D-01, -2.2D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.633356 2 S s 123 -0.327417 2 S s
125 0.282015 2 S s 161 -0.251687 3 S s
122 -0.209017 2 S s 160 0.127156 3 S s
30 0.120131 1 Zn dxx 121 0.096099 2 S s
162 -0.089735 3 S s 159 0.079036 3 S s
Vector 22 Occ=1.000000D+00 E=-7.700415D-01
MO Center= 2.9D-02, 1.6D-01, 8.4D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631839 1 Zn dxy 49 0.226113 1 Zn dxy
177 0.043181 3 S py 43 0.033909 1 Zn dxy
140 -0.025220 2 S py
Vector 23 Occ=1.000000D+00 E=-7.682476D-01
MO Center= 2.0D-02, 1.6D-01, -1.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.869381 1 Zn dyy 35 -0.781876 1 Zn dzz
51 0.109421 1 Zn dyy 53 -0.095329 1 Zn dzz
30 -0.082953 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.681912D-01
MO Center= 2.1D-02, 1.6D-01, 2.2D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658651 1 Zn dyz 52 0.205675 1 Zn dyz
46 0.035575 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.662505D-01
MO Center= 2.1D-02, 1.6D-01, -7.7D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.633158 1 Zn dxz 50 0.226822 1 Zn dxz
44 0.034021 1 Zn dxz 178 0.033265 3 S pz
141 -0.029798 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.618818D-01
MO Center= 3.5D-04, 1.6D-01, 7.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.876470 1 Zn dxx 35 -0.534379 1 Zn dzz
33 -0.378574 1 Zn dyy 124 -0.173225 2 S s
161 -0.164221 3 S s 48 0.106737 1 Zn dxx
123 0.084764 2 S s 53 -0.082216 1 Zn dzz
160 0.078402 3 S s 176 -0.065398 3 S px
Vector 27 Occ=1.000000D+00 E=-5.736427D-01
MO Center= -3.3D-01, 1.6D-01, -3.5D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.355369 1 Zn s 139 -0.324304 2 S px
176 0.259152 3 S px 3 0.175755 1 Zn s
136 -0.171070 2 S px 125 0.169818 2 S s
35 -0.158412 1 Zn dzz 162 0.156777 3 S s
33 -0.151235 1 Zn dyy 30 0.133510 1 Zn dxx
Vector 28 Occ=1.000000D+00 E=-5.291530D-01
MO Center= 2.8D-01, 1.6D-01, -2.8D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.419559 3 S px 139 0.365216 2 S px
173 0.209620 3 S px 136 0.189408 2 S px
142 0.152678 2 S px 179 0.149460 3 S px
166 -0.144982 3 S px 162 0.131046 3 S s
15 -0.129423 1 Zn px 129 -0.128594 2 S px
Vector 29 Occ=1.000000D+00 E=-5.261635D-01
MO Center= 2.1D+00, 1.5D-01, 3.5D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.615920 3 S py 174 0.296266 3 S py
180 0.262701 3 S py 167 -0.202948 3 S py
31 -0.186968 1 Zn dxy 164 -0.106787 3 S py
171 -0.079817 3 S py 189 -0.058981 3 S dxy
16 0.051761 1 Zn py 19 0.046577 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.665485D-01
MO Center= 5.4D-01, 1.5D-01, -1.5D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.455454 3 S pz 141 0.333852 2 S pz
181 0.243990 3 S pz 175 0.219746 3 S pz
144 0.196485 2 S pz 138 0.162489 2 S pz
168 -0.151914 3 S pz 131 -0.112306 2 S pz
17 0.095525 1 Zn pz 20 0.084610 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.247101D-01
MO Center= -5.8D-01, 1.6D-01, 1.9D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.469815 2 S pz 178 -0.365134 3 S pz
144 0.258097 2 S pz 32 0.254587 1 Zn dxz
138 0.229463 2 S pz 181 -0.181457 3 S pz
175 -0.177027 3 S pz 131 -0.157408 2 S pz
168 0.121469 3 S pz 128 -0.083500 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.101774D-01
MO Center= -2.0D+00, 1.7D-01, 5.7D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564422 2 S py 143 0.335253 2 S py
137 0.274348 2 S py 130 -0.189858 2 S py
31 0.183139 1 Zn dxy 127 -0.100800 2 S py
134 -0.085360 2 S py 16 0.068057 1 Zn py
177 -0.066960 3 S py 19 0.059713 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.601622D-01
MO Center= -5.1D-02, 1.7D-01, 4.6D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484957 1 Zn s 7 -0.357008 1 Zn s
139 0.327002 2 S px 176 -0.320119 3 S px
30 -0.290032 1 Zn dxx 142 0.241951 2 S px
124 0.213331 2 S s 179 -0.205454 3 S px
161 0.201441 3 S s 136 0.158349 2 S px
Vector 34 Occ=0.000000D+00 E=-2.117396D-01
MO Center= -4.0D-02, 1.5D-01, -3.6D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.586007 1 Zn py 16 0.397158 1 Zn py
19 0.332726 1 Zn py 140 -0.211168 2 S py
143 -0.204795 2 S py 177 -0.187184 3 S py
180 -0.162995 3 S py 189 -0.144858 3 S dxy
152 0.126616 2 S dxy 137 -0.099258 2 S py
Vector 35 Occ=0.000000D+00 E=-2.056882D-01
MO Center= -3.0D-02, 1.6D-01, 3.2D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.600042 1 Zn pz 17 0.392130 1 Zn pz
20 0.328839 1 Zn pz 144 -0.210958 2 S pz
141 -0.207637 2 S pz 178 -0.207930 3 S pz
181 -0.187702 3 S pz 153 0.133601 2 S dxz
190 -0.121984 3 S dxz 138 -0.097868 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.266174D-01
MO Center= -9.1D-01, 1.6D-01, 2.3D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.107302 2 S s 7 -0.960432 1 Zn s
8 0.885268 1 Zn s 4 0.601620 1 Zn s
169 0.538810 3 S s 133 0.347748 2 S px
142 0.294328 2 S px 5 0.234460 1 Zn s
179 -0.234064 3 S px 170 -0.220544 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164312D-01
MO Center= 5.2D-01, 1.6D-01, 2.5D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.570611 1 Zn px 169 0.551652 3 S s
162 -0.350623 3 S s 125 0.269277 2 S s
8 0.257100 1 Zn s 24 0.249461 1 Zn px
161 -0.244038 3 S s 132 -0.241737 2 S s
124 0.215326 2 S s 7 -0.207678 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.910503D-02
MO Center= -1.7D-01, 1.6D-01, 1.8D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.829979 1 Zn py 134 0.376345 2 S py
25 -0.303498 1 Zn py 171 0.247246 3 S py
16 -0.194199 1 Zn py 19 -0.160786 1 Zn py
189 0.121189 3 S dxy 152 -0.109127 2 S dxy
140 -0.103289 2 S py 177 -0.082766 3 S py
Vector 39 Occ=0.000000D+00 E=-8.844458D-02
MO Center= -4.5D-01, 1.6D-01, -3.9D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.842461 1 Zn pz 135 0.427580 2 S pz
26 -0.309541 1 Zn pz 17 -0.191158 1 Zn pz
172 0.180870 3 S pz 20 -0.158458 1 Zn pz
153 -0.118192 2 S dxz 141 -0.107016 2 S pz
190 0.095415 3 S dxz 178 -0.071338 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.149093D-02
MO Center= -1.0D+00, 1.6D-01, 5.4D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.608762 2 S px 132 0.994183 2 S s
169 -0.964994 3 S s 24 0.791476 1 Zn px
170 -0.582319 3 S px 179 0.445952 3 S px
7 0.408804 1 Zn s 8 -0.378291 1 Zn s
59 -0.369383 1 Zn dzz 57 -0.346076 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.809633D-02
MO Center= 5.4D-02, 1.6D-01, 2.8D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.223161 2 S py 171 -1.088520 3 S py
143 -0.378673 2 S py 180 0.282902 3 S py
55 0.196575 1 Zn dxy 140 -0.157225 2 S py
177 0.144333 3 S py 189 -0.101356 3 S dxy
137 -0.088403 2 S py 28 -0.081612 1 Zn py
Vector 42 Occ=0.000000D+00 E=-5.605542D-02
MO Center= 9.6D-02, 1.6D-01, -1.1D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.306856 2 S pz 172 -1.030145 3 S pz
144 -0.401467 2 S pz 181 0.320138 3 S pz
29 -0.230843 1 Zn pz 56 0.183674 1 Zn dxz
141 -0.153512 2 S pz 178 0.140597 3 S pz
138 -0.088842 2 S pz 190 -0.082141 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.496081D-02
MO Center= 1.2D+00, 1.4D-01, 7.3D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.274627 2 S s 169 -5.166144 3 S s
24 4.382356 1 Zn px 170 2.501517 3 S px
133 2.076911 2 S px 142 0.645841 2 S px
27 0.497066 1 Zn px 179 0.413790 3 S px
15 0.364037 1 Zn px 59 0.211109 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.962593D-02
MO Center= 5.6D-02, 1.6D-01, -3.2D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.698106 1 Zn dyz 192 0.260186 3 S dyz
155 0.215632 2 S dyz 52 -0.164645 1 Zn dyz
40 -0.146440 1 Zn dyz 34 -0.121430 1 Zn dyz
186 0.066037 3 S dyz 116 -0.054041 1 Zn gyyyz
118 -0.054073 1 Zn gyzzz 149 0.054074 2 S dyz
Vector 45 Occ=0.000000D+00 E=-3.927616D-02
MO Center= 5.2D-02, 1.6D-01, -3.2D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.172647 2 S s 59 -0.993958 1 Zn dzz
7 0.963452 1 Zn s 8 -0.713253 1 Zn s
24 0.684878 1 Zn px 57 0.649200 1 Zn dyy
169 -0.578701 3 S s 170 0.513740 3 S px
54 -0.309527 1 Zn dxx 142 0.231251 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314163D-02
MO Center= -3.9D-01, 1.8D-01, 5.5D-07, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.123868 1 Zn s 8 -3.525185 1 Zn s
54 -1.614493 1 Zn dxx 132 1.578727 2 S s
169 1.428050 3 S s 57 -1.255695 1 Zn dyy
59 -0.908255 1 Zn dzz 142 0.788992 2 S px
179 -0.721716 3 S px 133 -0.574026 2 S px
Vector 47 Occ=0.000000D+00 E=-1.941781D-02
MO Center= 9.0D-02, 1.5D-01, -5.8D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.839560 3 S py 134 1.771659 2 S py
28 -1.638554 1 Zn py 25 -0.557402 1 Zn py
180 -0.504215 3 S py 143 -0.488156 2 S py
189 0.126163 3 S dxy 177 -0.117681 3 S py
152 -0.116198 2 S dxy 140 -0.112634 2 S py
Vector 48 Occ=0.000000D+00 E=-1.909965D-02
MO Center= 3.9D-01, 1.5D-01, -7.9D-07, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.357423 1 Zn px 169 -2.320190 3 S s
132 2.017052 2 S s 125 -1.001962 2 S s
162 0.780880 3 S s 170 -0.619994 3 S px
7 -0.565960 1 Zn s 8 0.378380 1 Zn s
133 -0.368085 2 S px 179 0.263892 3 S px
Vector 49 Occ=0.000000D+00 E=-1.788542D-02
MO Center= 2.8D-01, 1.6D-01, 1.1D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.988166 3 S pz 135 1.681962 2 S pz
29 -1.630731 1 Zn pz 181 -0.624923 3 S pz
26 -0.556120 1 Zn pz 144 -0.433357 2 S pz
178 -0.123015 3 S pz 153 -0.120819 2 S dxz
190 0.106821 3 S dxz 141 -0.101991 2 S pz
Vector 50 Occ=0.000000D+00 E=-3.039059D-04
MO Center= 3.6D-02, 1.7D-01, 6.3D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.312496 1 Zn dxy 180 -0.865128 3 S py
143 0.841741 2 S py 189 -0.423649 3 S dxy
152 -0.368846 2 S dxy 171 0.331926 3 S py
134 -0.286165 2 S py 31 -0.201580 1 Zn dxy
183 -0.144755 3 S dxy 146 -0.129348 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.682444D-03
MO Center= 3.0D-02, 1.6D-01, -8.6D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.362533 1 Zn dxz 181 -0.887674 3 S pz
144 0.867683 2 S pz 153 -0.397965 2 S dxz
135 -0.373127 2 S pz 190 -0.362994 3 S dxz
172 0.241209 3 S pz 32 -0.195205 1 Zn dxz
147 -0.136133 2 S dxz 184 -0.131281 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.170644D-02
MO Center= -2.3D-01, 1.9D-01, 2.9D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.273402 1 Zn s 169 -9.511947 3 S s
132 -7.369489 2 S s 133 -3.914892 2 S px
170 3.746395 3 S px 8 -1.707100 1 Zn s
59 -1.011596 1 Zn dzz 57 -0.985089 1 Zn dyy
24 0.813279 1 Zn px 179 0.717799 3 S px
Vector 53 Occ=0.000000D+00 E= 3.788531D-02
MO Center= 4.0D-01, 1.5D-01, 1.5D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.345070 2 S s 24 5.834436 1 Zn px
169 -4.214405 3 S s 7 -4.131126 1 Zn s
142 1.895911 2 S px 179 1.761431 3 S px
27 1.498097 1 Zn px 162 -1.023432 3 S s
170 -1.018489 3 S px 15 0.991032 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.647645D-02
MO Center= 5.6D-02, 1.4D-01, -1.3D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.674897 1 Zn py 16 -0.906964 1 Zn py
19 -0.739219 1 Zn py 171 -0.695431 3 S py
134 -0.691970 2 S py 28 -0.629328 1 Zn py
13 -0.303397 1 Zn py 88 0.276615 1 Zn fyzz
86 0.274490 1 Zn fyyy 81 0.233582 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.851125D-02
MO Center= 4.0D-02, 1.6D-01, 1.1D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.675335 1 Zn pz 17 -0.913270 1 Zn pz
20 -0.744356 1 Zn pz 172 -0.718415 3 S pz
135 -0.680780 2 S pz 29 -0.624264 1 Zn pz
14 -0.305044 1 Zn pz 89 0.277424 1 Zn fzzz
87 0.275297 1 Zn fyyz 82 0.236416 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.768716D-02
MO Center= -7.6D-01, 1.6D-01, 3.3D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.119978 1 Zn px 169 -15.837005 3 S s
132 14.165766 2 S s 133 5.355999 2 S px
170 5.241294 3 S px 7 2.633220 1 Zn s
18 -0.969609 1 Zn px 179 0.787677 3 S px
162 -0.775426 3 S s 27 0.726319 1 Zn px
Vector 57 Occ=0.000000D+00 E= 9.773472D-02
MO Center= 8.4D-01, 1.5D-01, 5.5D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.866266 3 S s 7 3.562038 1 Zn s
24 -3.446766 1 Zn px 170 -2.797287 3 S px
132 -2.652553 2 S s 162 -2.642472 3 S s
125 -2.568878 2 S s 59 -2.519889 1 Zn dzz
57 -2.465442 1 Zn dyy 142 -2.307974 2 S px
Vector 58 Occ=0.000000D+00 E= 1.681383D-01
MO Center= 5.3D-01, 1.5D-01, -3.1D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.304206 3 S py 171 -1.877738 3 S py
143 -1.780803 2 S py 134 1.302925 2 S py
177 -0.705849 3 S py 140 0.601473 2 S py
189 0.246035 3 S dxy 49 -0.162516 1 Zn dxy
28 0.134505 1 Zn py 174 -0.110047 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747865D-01
MO Center= -8.1D-01, 1.6D-01, 5.2D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.435328 2 S pz 135 -1.965270 2 S pz
181 -1.623779 3 S pz 172 1.154383 3 S pz
141 -0.780533 2 S pz 178 0.543920 3 S pz
153 -0.236217 2 S dxz 29 0.186318 1 Zn pz
50 0.163452 1 Zn dxz 138 -0.115975 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761687D-01
MO Center= -2.4D-01, 1.5D-01, -5.0D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.248245 1 Zn s 54 -7.536336 1 Zn dxx
59 -3.709244 1 Zn dzz 57 -3.641249 1 Zn dyy
142 3.565706 2 S px 179 -3.077881 3 S px
8 -2.892119 1 Zn s 162 2.813157 3 S s
125 2.697508 2 S s 132 2.569933 2 S s
Vector 61 Occ=0.000000D+00 E= 1.780537D-01
MO Center= 7.6D-01, 1.5D-01, 3.7D-08, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.281834 3 S dyz 155 -0.857108 2 S dyz
186 0.283557 3 S dyz 58 -0.200566 1 Zn dyz
149 -0.185337 2 S dyz 84 0.161352 1 Zn fxyz
52 0.027160 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.799945D-01
MO Center= 5.6D-01, 1.5D-01, -2.0D-09, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.601975 1 Zn s 54 -2.568897 1 Zn dxx
57 -1.647716 1 Zn dyy 59 -1.471566 1 Zn dzz
142 1.139242 2 S px 8 -1.070226 1 Zn s
162 0.785709 3 S s 125 0.770362 2 S s
179 -0.644049 3 S px 133 -0.633245 2 S px
Vector 63 Occ=0.000000D+00 E= 1.934080D-01
MO Center= -5.4D-01, 1.7D-01, 6.7D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.257330 2 S py 134 2.190796 2 S py
171 1.792566 3 S py 180 -1.649022 3 S py
28 -0.913286 1 Zn py 140 0.659516 2 S py
152 0.617733 2 S dxy 189 -0.600455 3 S dxy
177 0.456119 3 S py 25 -0.233598 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.027380D-01
MO Center= 7.5D-01, 1.5D-01, -3.9D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.405211 3 S pz 172 2.303437 3 S pz
135 1.692088 2 S pz 144 -1.586402 2 S pz
29 -0.906014 1 Zn pz 178 0.697479 3 S pz
190 -0.583866 3 S dxz 153 0.554956 2 S dxz
141 0.455237 2 S pz 26 -0.232667 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.259683D-01
MO Center= -8.2D-01, 1.6D-01, -1.5D-08, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.283824 2 S dyz 192 0.846795 3 S dyz
58 -0.722530 1 Zn dyz 149 0.287748 2 S dyz
186 0.193985 3 S dyz 52 0.069582 1 Zn dyz
40 0.052136 1 Zn dyz 84 -0.028118 1 Zn fxyz
109 0.027394 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.268037D-01
MO Center= -7.9D-01, 1.6D-01, 2.1D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.121556 3 S s 7 -0.874453 1 Zn s
24 -0.761240 1 Zn px 156 0.640421 2 S dzz
154 -0.634593 2 S dyy 57 0.521906 1 Zn dyy
179 -0.445227 3 S px 132 -0.437190 2 S s
191 -0.427860 3 S dyy 193 0.417255 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.407036D-01
MO Center= 4.8D-01, 1.6D-01, -2.1D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.584031 1 Zn px 169 -14.346608 3 S s
132 12.114372 2 S s 179 4.278832 3 S px
142 3.484453 2 S px 162 -1.823567 3 S s
27 1.665846 1 Zn px 170 1.580762 3 S px
133 1.306577 2 S px 125 1.034140 2 S s
Vector 68 Occ=0.000000D+00 E= 2.616277D-01
MO Center= 4.8D-02, 1.6D-01, 2.2D-07, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.591435 3 S py 143 1.435541 2 S py
171 -1.223237 3 S py 134 -1.150467 2 S py
189 -0.927702 3 S dxy 152 0.884395 2 S dxy
16 -0.474289 1 Zn py 28 0.450033 1 Zn py
140 -0.421432 2 S py 177 -0.415282 3 S py
Vector 69 Occ=0.000000D+00 E= 2.739179D-01
MO Center= -1.3D-01, 1.6D-01, -5.2D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.472003 2 S pz 181 1.357336 3 S pz
172 -1.099037 3 S pz 135 -1.079796 2 S pz
153 1.003874 2 S dxz 190 -0.863197 3 S dxz
17 -0.463234 1 Zn pz 178 -0.412795 3 S pz
29 0.407959 1 Zn pz 141 -0.384029 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.860131D-01
MO Center= -3.5D-01, 1.6D-01, 2.8D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.218926 1 Zn s 169 -8.634430 3 S s
132 -6.158416 2 S s 125 3.634902 2 S s
170 3.558919 3 S px 59 -2.700490 1 Zn dzz
57 -2.675749 1 Zn dyy 133 -2.368840 2 S px
24 2.209688 1 Zn px 124 -1.341606 2 S s
Vector 71 Occ=0.000000D+00 E= 3.014577D-01
MO Center= 2.6D-01, 1.7D-01, 3.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.955577 1 Zn px 132 7.514060 2 S s
162 -6.457920 3 S s 125 5.851399 2 S s
7 -4.309111 1 Zn s 169 -4.213536 3 S s
133 2.753732 2 S px 161 1.937656 3 S s
188 1.547545 3 S dxx 124 -1.498559 2 S s
Vector 72 Occ=0.000000D+00 E= 3.682390D-01
MO Center= -8.1D-02, 1.5D-01, -5.7D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.688206 1 Zn dxy 180 -1.681283 3 S py
143 1.607849 2 S py 49 -1.252604 1 Zn dxy
152 1.012954 2 S dxy 189 0.923005 3 S dxy
31 0.574661 1 Zn dxy 171 0.533044 3 S py
134 -0.509792 2 S py 37 -0.340419 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.780217D-01
MO Center= 2.1D-01, 1.6D-01, 5.2D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.667323 1 Zn dxz 181 -1.731060 3 S pz
144 1.512526 2 S pz 50 -1.293335 1 Zn dxz
190 1.025753 3 S dxz 153 0.899407 2 S dxz
32 0.597046 1 Zn dxz 172 0.563077 3 S pz
135 -0.454875 2 S pz 38 -0.346564 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.956149D-01
MO Center= 1.5D-02, 1.6D-01, 9.7D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.750234 1 Zn dxx 4 2.565641 1 Zn s
5 2.464852 1 Zn s 169 -2.058541 3 S s
59 1.781619 1 Zn dzz 57 1.768582 1 Zn dyy
132 -1.586130 2 S s 170 1.249008 3 S px
133 -1.051428 2 S px 162 -0.950502 3 S s
Vector 75 Occ=0.000000D+00 E= 5.004310D-01
MO Center= 2.0D-02, 1.6D-01, -2.0D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710229 1 Zn dyz 58 -1.551460 1 Zn dyz
34 -1.364336 1 Zn dyz 40 0.659632 1 Zn dyz
109 0.275796 1 Zn gxxyz 116 0.275312 1 Zn gyyyz
118 0.274992 1 Zn gyzzz 46 -0.218788 1 Zn dyz
94 0.025022 1 Zn gxxyz 103 0.025141 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.005564D-01
MO Center= 2.0D-02, 1.6D-01, 3.4D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.367372 1 Zn dyy 53 -1.342413 1 Zn dzz
57 -0.830663 1 Zn dyy 59 0.720944 1 Zn dzz
35 0.702518 1 Zn dzz 33 -0.661458 1 Zn dyy
41 -0.341138 1 Zn dzz 39 0.318319 1 Zn dyy
162 -0.201453 3 S s 108 0.144752 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.428190D-01
MO Center= -4.7D-01, 1.6D-01, 2.2D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.505270 2 S s 162 12.563142 3 S s
54 -7.987173 1 Zn dxx 4 6.691055 1 Zn s
5 5.267798 1 Zn s 142 4.393264 2 S px
179 -3.604552 3 S px 124 -2.723079 2 S s
59 2.649076 1 Zn dzz 57 2.632608 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.635946D-01
MO Center= 3.8D-01, 1.6D-01, 8.4D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.050894 3 S s 125 -4.476989 2 S s
179 -3.302547 3 S px 15 -3.033599 1 Zn px
142 -2.533222 2 S px 18 -2.342748 1 Zn px
4 1.992050 1 Zn s 5 1.911961 1 Zn s
24 -1.906635 1 Zn px 7 -1.885212 1 Zn s
Vector 79 Occ=0.000000D+00 E= 6.044278D-01
MO Center= 1.6D-02, 1.5D-01, -5.9D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.791091 1 Zn dxy 31 -1.294723 1 Zn dxy
55 -1.234246 1 Zn dxy 189 0.750315 3 S dxy
152 0.696742 2 S dxy 37 0.622643 1 Zn dxy
111 0.260785 1 Zn gxyyy 113 0.260350 1 Zn gxyzz
106 0.249943 1 Zn gxxxy 171 0.240589 3 S py
Vector 80 Occ=0.000000D+00 E= 6.128876D-01
MO Center= 5.2D-02, 1.6D-01, 4.9D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.769222 1 Zn dxz 32 -1.280943 1 Zn dxz
56 -1.188190 1 Zn dxz 190 0.791358 3 S dxz
153 0.690862 2 S dxz 38 0.613933 1 Zn dxz
112 0.257852 1 Zn gxyyz 114 0.257414 1 Zn gxzzz
107 0.246474 1 Zn gxxxz 172 0.241400 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.249325D-01
MO Center= 1.5D-01, 1.6D-01, 4.9D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.676320 1 Zn s 54 -12.536325 1 Zn dxx
162 9.073810 3 S s 5 -8.255518 1 Zn s
57 -7.631794 1 Zn dyy 59 -7.631382 1 Zn dzz
125 7.346680 2 S s 4 -6.429415 1 Zn s
179 -3.362336 3 S px 3 -3.299744 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.504174D-01
MO Center= 1.9D-02, 1.6D-01, 1.9D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.568648 1 Zn fxxy 16 1.552398 1 Zn py
25 -1.390351 1 Zn py 86 -1.386057 1 Zn fyyy
88 -1.382368 1 Zn fyzz 19 0.972180 1 Zn py
13 0.877618 1 Zn py 171 0.380172 3 S py
134 0.362533 2 S py 22 -0.353387 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.540914D-01
MO Center= 1.9D-02, 1.6D-01, -1.8D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.568600 1 Zn fxxz 17 1.552085 1 Zn pz
26 -1.388300 1 Zn pz 87 -1.387895 1 Zn fyyz
89 -1.383607 1 Zn fzzz 20 0.971623 1 Zn pz
14 0.877460 1 Zn pz 172 0.382132 3 S pz
135 0.361443 2 S pz 23 -0.353370 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.113605D-01
MO Center= 4.7D-02, 1.6D-01, 3.3D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.501407 1 Zn px 169 -7.180003 3 S s
132 6.157484 2 S s 170 2.216834 3 S px
15 -1.984889 1 Zn px 133 1.818554 2 S px
80 1.701677 1 Zn fxxx 83 1.666151 1 Zn fxyy
85 1.668080 1 Zn fxzz 125 1.643232 2 S s
Vector 85 Occ=0.000000D+00 E= 9.795479D-01
MO Center= 2.8D-02, 1.6D-01, 4.4D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.905597 1 Zn s 5 4.351590 1 Zn s
54 3.502474 1 Zn dxx 132 -2.849428 2 S s
7 2.575618 1 Zn s 162 2.497185 3 S s
48 -2.446202 1 Zn dxx 125 2.276896 2 S s
169 -2.054830 3 S s 57 1.885148 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.273013D+00
MO Center= -1.9D-01, 1.6D-01, 1.1D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.591925 2 S s 162 -7.616321 3 S s
24 3.089886 1 Zn px 151 -2.793740 2 S dxx
154 -2.800844 2 S dyy 156 -2.800557 2 S dzz
191 2.564169 3 S dyy 188 2.539462 3 S dxx
193 2.548059 3 S dzz 123 -1.143311 2 S s
Vector 87 Occ=0.000000D+00 E= 1.348875D+00
MO Center= 2.3D-01, 1.5D-01, -2.4D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.407784 1 Zn fxxy 180 -1.101168 3 S py
177 1.077299 3 S py 174 -0.994157 3 S py
143 -0.911741 2 S py 140 0.882699 2 S py
137 -0.817364 2 S py 171 0.763732 3 S py
134 0.661233 2 S py 86 -0.550226 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.361075D+00
MO Center= -1.6D-01, 1.6D-01, 2.5D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.452619 1 Zn fxxz 141 1.046044 2 S pz
144 -1.038257 2 S pz 138 -0.962990 2 S pz
181 -0.920728 3 S pz 178 0.859040 3 S pz
175 -0.811666 3 S pz 135 0.725758 2 S pz
172 0.660814 3 S pz 87 -0.595097 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.374862D+00
MO Center= 2.8D-02, 1.6D-01, -8.6D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.957205 1 Zn fxyz 74 -0.275141 1 Zn fxyz
186 -0.235545 3 S dyz 149 0.217696 2 S dyz
64 0.108778 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.374904D+00
MO Center= 2.8D-02, 1.6D-01, 1.3D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.988711 1 Zn fxyy 85 -1.967824 1 Zn fxzz
125 -0.237828 2 S s 7 -0.148695 1 Zn s
162 -0.148447 3 S s 73 -0.137418 1 Zn fxyy
75 0.137647 1 Zn fxzz 54 0.133972 1 Zn dxx
187 0.121238 3 S dzz 148 0.120589 2 S dyy
Vector 91 Occ=0.000000D+00 E= 1.383063D+00
MO Center= 2.1D-02, 1.6D-01, -1.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.460271 1 Zn fyzz 86 -0.820690 1 Zn fyyy
78 -0.166870 1 Zn fyzz 19 0.073806 1 Zn py
16 -0.069509 1 Zn py 68 0.067892 1 Zn fyzz
76 0.055328 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.383065D+00
MO Center= 2.1D-02, 1.6D-01, -2.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.444248 1 Zn fyyz 89 -0.836431 1 Zn fzzz
77 -0.167809 1 Zn fyyz 20 0.078896 1 Zn pz
67 0.067503 1 Zn fyyz 17 -0.063443 1 Zn pz
79 0.054370 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.434775D+00
MO Center= 9.7D-02, 1.6D-01, 1.1D-08, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.690391 3 S s 125 12.521947 2 S s
7 6.817939 1 Zn s 54 -6.395010 1 Zn dxx
188 -3.819041 3 S dxx 151 -3.485159 2 S dxx
191 -3.282087 3 S dyy 193 -3.258611 3 S dzz
154 -2.990565 2 S dyy 156 -2.989476 2 S dzz
Vector 94 Occ=0.000000D+00 E= 1.448160D+00
MO Center= -1.5D-01, 1.6D-01, -1.6D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.464576 2 S py 177 -1.392025 3 S py
137 -1.309908 2 S py 174 1.223148 3 S py
143 -1.193825 2 S py 180 1.120935 3 S py
134 0.651465 2 S py 171 -0.596613 3 S py
49 0.428605 1 Zn dxy 55 -0.365506 1 Zn dxy
Vector 95 Occ=0.000000D+00 E= 1.465573D+00
MO Center= -5.0D-02, 1.6D-01, -5.2D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.437674 2 S pz 178 -1.405283 3 S pz
138 -1.273115 2 S pz 175 1.257045 3 S pz
144 -1.150538 2 S pz 181 1.149455 3 S pz
135 0.618812 2 S pz 172 -0.619718 3 S pz
50 0.416320 1 Zn dxz 56 -0.365596 1 Zn dxz
Vector 96 Occ=0.000000D+00 E= 1.551547D+00
MO Center= -1.7D-01, 1.6D-01, 1.1D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.178420 1 Zn s 5 2.432651 1 Zn s
7 -2.290260 1 Zn s 169 2.211889 3 S s
54 1.964702 1 Zn dxx 24 -1.871801 1 Zn px
132 -1.639076 2 S s 142 -1.619906 2 S px
57 1.601861 1 Zn dyy 59 1.599873 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597741D+00
MO Center= 2.6D-02, 1.5D-01, -3.7D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 10.788677 1 Zn s 5 7.843108 1 Zn s
7 -6.611310 1 Zn s 54 6.135168 1 Zn dxx
57 5.184557 1 Zn dyy 59 5.186247 1 Zn dzz
3 4.868842 1 Zn s 48 4.144020 1 Zn dxx
51 3.613002 1 Zn dyy 53 3.611270 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.598255D+00
MO Center= 3.6D-02, 1.6D-01, 3.2D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 11.039768 1 Zn s 5 8.026319 1 Zn s
7 -6.755269 1 Zn s 54 6.258172 1 Zn dxx
57 5.303964 1 Zn dyy 59 5.305331 1 Zn dzz
3 4.977355 1 Zn s 48 4.226964 1 Zn dxx
51 3.695740 1 Zn dyy 53 3.693604 1 Zn dzz
Vector 99 Occ=0.000000D+00 E= 1.610875D+00
MO Center= 2.1D-01, 1.6D-01, 2.8D-08, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.709362 1 Zn fxxz 178 -1.231654 3 S pz
141 -1.017715 2 S pz 175 1.006637 3 S pz
181 0.982570 3 S pz 144 0.849750 2 S pz
138 0.832525 2 S pz 172 -0.649752 3 S pz
135 -0.569474 2 S pz 89 -0.495323 1 Zn fzzz
Vector 100 Occ=0.000000D+00 E= 1.839908D+00
MO Center= -1.2D-01, 1.6D-01, -8.5D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.070675 1 Zn dxx 48 2.877827 1 Zn dxx
162 -2.511738 3 S s 139 -2.145327 2 S px
4 2.027416 1 Zn s 176 2.030035 3 S px
125 -1.864962 2 S s 3 1.452830 1 Zn s
136 1.145029 2 S px 169 -1.150102 3 S s
Vector 101 Occ=0.000000D+00 E= 1.879053D+00
MO Center= -1.9D+00, 1.7D-01, -2.8D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.837384 2 S dyz 155 -1.165775 2 S dyz
84 -0.643240 1 Zn fxyz 186 -0.486467 3 S dyz
192 0.304922 3 S dyz 58 0.103969 1 Zn dyz
Vector 102 Occ=0.000000D+00 E= 1.879374D+00
MO Center= -2.0D+00, 1.7D-01, -1.7D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.933977 2 S dyy 150 -0.916518 2 S dzz
154 -0.618606 2 S dyy 156 0.555937 2 S dzz
85 0.361577 1 Zn fxzz 83 -0.267352 1 Zn fxyy
185 -0.216782 3 S dyy 187 0.210433 3 S dzz
193 -0.147397 3 S dzz 169 -0.136094 3 S s
Vector 103 Occ=0.000000D+00 E= 1.888185D+00
MO Center= 1.9D+00, 1.5D-01, -2.6D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.842809 3 S dyz 192 -1.182602 3 S dyz
149 0.514890 2 S dyz 84 0.410101 1 Zn fxyz
155 -0.335114 2 S dyz 58 0.181244 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.889352D+00
MO Center= 1.8D+00, 1.5D-01, 1.1D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.928753 3 S dyy 187 -0.891788 3 S dzz
193 0.634978 3 S dzz 169 0.598608 3 S s
191 -0.533134 3 S dyy 24 -0.510244 1 Zn px
85 -0.431365 1 Zn fxzz 139 0.415592 2 S px
7 -0.398212 1 Zn s 48 -0.391097 1 Zn dxx
Vector 105 Occ=0.000000D+00 E= 1.961217D+00
MO Center= 3.0D-01, 1.6D-01, -9.0D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.048354 1 Zn px 169 -4.036900 3 S s
132 3.779519 2 S s 125 2.279607 2 S s
83 2.151133 1 Zn fxyy 85 2.112317 1 Zn fxzz
176 -1.805040 3 S px 15 -1.378838 1 Zn px
18 -1.033998 1 Zn px 142 1.007236 2 S px
Vector 106 Occ=0.000000D+00 E= 2.022360D+00
MO Center= -9.0D-01, 1.6D-01, -1.1D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.557351 2 S dxy 152 -1.300087 2 S dxy
81 1.057447 1 Zn fxxy 183 -0.930603 3 S dxy
189 0.805720 3 S dxy 86 -0.433979 1 Zn fyyy
88 -0.435005 1 Zn fyzz 16 0.242025 1 Zn py
19 0.225255 1 Zn py 55 -0.195768 1 Zn dxy
Vector 107 Occ=0.000000D+00 E= 2.027393D+00
MO Center= -1.8D+00, 1.7D-01, 2.2D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.797059 2 S dxz 153 -1.519638 2 S dxz
82 0.932014 1 Zn fxxz 184 -0.405871 3 S dxz
56 -0.388269 1 Zn dxz 87 -0.381544 1 Zn fyyz
89 -0.382382 1 Zn fzzz 190 0.336867 3 S dxz
50 -0.294114 1 Zn dxz 144 -0.260905 2 S pz
Vector 108 Occ=0.000000D+00 E= 2.041417D+00
MO Center= 8.7D-01, 1.5D-01, 4.5D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.618609 3 S dxy 189 -1.452957 3 S dxy
146 1.039416 2 S dxy 37 -0.940924 1 Zn dxy
152 -0.936879 2 S dxy 49 -0.898132 1 Zn dxy
31 0.867976 1 Zn dxy 55 -0.636394 1 Zn dxy
180 0.449252 3 S py 143 -0.395346 2 S py
Vector 109 Occ=0.000000D+00 E= 2.063928D+00
MO Center= 1.7D+00, 1.5D-01, -2.7D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.818430 3 S dxz 190 -1.622244 3 S dxz
38 -1.042817 1 Zn dxz 32 0.946485 1 Zn dxz
50 -0.927423 1 Zn dxz 82 -0.533926 1 Zn fxxz
147 0.520601 2 S dxz 153 -0.510297 2 S dxz
56 -0.500522 1 Zn dxz 181 0.396385 3 S pz
Vector 110 Occ=0.000000D+00 E= 2.084412D+00
MO Center= 2.1D-02, 1.6D-01, -9.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.678408 1 Zn dyz 34 -3.923998 1 Zn dyz
52 2.358966 1 Zn dyz 109 1.509912 1 Zn gxxyz
116 1.508790 1 Zn gyyyz 118 1.510177 1 Zn gyzzz
46 -1.369996 1 Zn dyz 58 -0.786797 1 Zn dyz
94 0.212853 1 Zn gxxyz 101 0.213415 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.084455D+00
MO Center= 2.1D-02, 1.6D-01, 1.2D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.347312 1 Zn dyy 41 -2.331018 1 Zn dzz
33 -1.966792 1 Zn dyy 35 1.957157 1 Zn dzz
51 1.176856 1 Zn dyy 53 -1.182169 1 Zn dzz
115 0.757634 1 Zn gyyyy 108 0.753418 1 Zn gxxyy
110 -0.756464 1 Zn gxxzz 119 -0.751814 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.159910D+00
MO Center= 4.6D-02, 1.6D-01, -1.4D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.813257 1 Zn dxy 31 -4.084797 1 Zn dxy
49 2.744498 1 Zn dxy 111 1.542361 1 Zn gxyyy
113 1.544039 1 Zn gxyzz 106 1.531602 1 Zn gxxxy
43 -1.412912 1 Zn dxy 55 -1.347167 1 Zn dxy
180 0.301728 3 S py 143 -0.294211 2 S py
Vector 113 Occ=0.000000D+00 E= 2.165041D+00
MO Center= 6.7D-02, 1.6D-01, 1.3D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.785013 1 Zn dxz 32 -4.059455 1 Zn dxz
50 2.721969 1 Zn dxz 112 1.531132 1 Zn gxyyz
114 1.532810 1 Zn gxzzz 107 1.522248 1 Zn gxxxz
44 -1.404394 1 Zn dxz 56 -1.360192 1 Zn dxz
184 0.322817 3 S dxz 181 0.313796 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.220143D+00
MO Center= -2.0D-02, 1.6D-01, 4.1D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.694582 1 Zn dxx 4 -3.663341 1 Zn s
5 -3.244197 1 Zn s 176 2.419905 3 S px
139 -2.366242 2 S px 162 -2.369855 3 S s
125 -2.201120 2 S s 36 2.136025 1 Zn dxx
35 1.832685 1 Zn dzz 33 1.813726 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.315288D+00
MO Center= 5.7D-02, 1.6D-01, 7.3D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.321565 1 Zn px 162 -2.265210 3 S s
125 1.997783 2 S s 85 -1.795621 1 Zn fxzz
83 -1.785584 1 Zn fxyy 18 1.772508 1 Zn px
176 1.593904 3 S px 188 -1.271654 3 S dxx
139 1.254161 2 S px 161 1.112682 3 S s
Vector 116 Occ=0.000000D+00 E= 2.473136D+00
MO Center= 5.4D-02, 1.6D-01, -8.0D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.434744 3 S s 125 4.112963 2 S s
54 -3.902340 1 Zn dxx 36 2.446364 1 Zn dxx
30 -2.240517 1 Zn dxx 7 -2.181698 1 Zn s
169 1.839860 3 S s 161 -1.542140 3 S s
179 -1.383839 3 S px 132 1.308761 2 S s
Vector 117 Occ=0.000000D+00 E= 3.578617D+00
MO Center= -2.2D-01, 1.6D-01, -3.2D-11, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.516122 2 S s 125 5.534489 2 S s
161 -4.905845 3 S s 162 -4.923027 3 S s
151 -2.573252 2 S dxx 154 -2.529824 2 S dyy
156 -2.529809 2 S dzz 188 2.308997 3 S dxx
191 2.255282 3 S dyy 193 2.250951 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.692153D+00
MO Center= 1.5D-01, 1.6D-01, -1.1D-09, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.740867 3 S s 125 8.088476 2 S s
7 5.724506 1 Zn s 161 5.301067 3 S s
124 4.965032 2 S s 54 -3.886875 1 Zn dxx
188 -3.282621 3 S dxx 191 -3.122002 3 S dyy
193 -3.117523 3 S dzz 151 -3.071624 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.736837D+00
MO Center= 2.1D-02, 1.6D-01, 1.7D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.465412 1 Zn fxxy 76 1.413170 1 Zn fyyy
78 1.408569 1 Zn fyzz 13 -1.218832 1 Zn py
86 -0.936961 1 Zn fyyy 88 -0.935051 1 Zn fyzz
81 -0.923567 1 Zn fxxy 16 0.543603 1 Zn py
25 -0.509380 1 Zn py 22 -0.398902 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.739985D+00
MO Center= 2.1D-02, 1.6D-01, -1.6D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.465102 1 Zn fxxz 77 1.414958 1 Zn fyyz
79 1.410353 1 Zn fzzz 14 -1.217989 1 Zn pz
87 -0.938288 1 Zn fyyz 89 -0.936369 1 Zn fzzz
82 -0.924785 1 Zn fxxz 17 0.544088 1 Zn pz
26 -0.509312 1 Zn pz 23 -0.398316 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.939304D+00
MO Center= 7.4D-02, 1.6D-01, 1.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.342097 1 Zn px 132 1.688001 2 S s
162 -1.664124 3 S s 169 -1.621918 3 S s
161 -1.607096 3 S s 73 -1.518875 1 Zn fxyy
75 -1.510452 1 Zn fxzz 70 -1.243831 1 Zn fxxx
12 1.179777 1 Zn px 124 1.166777 2 S s
Vector 122 Occ=0.000000D+00 E= 4.193433D+00
MO Center= 1.0D-02, 1.6D-01, -5.4D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.467020 1 Zn s 3 14.640842 1 Zn s
48 11.362572 1 Zn dxx 51 11.009125 1 Zn dyy
53 11.008874 1 Zn dzz 6 -10.594255 1 Zn s
5 9.307485 1 Zn s 7 -6.351873 1 Zn s
54 6.233299 1 Zn dxx 57 6.143437 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665503D+00
MO Center= 2.1D-02, 1.6D-01, 1.7D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836261 1 Zn fyyz 87 -1.564353 1 Zn fyyz
79 -0.943930 1 Zn fzzz 89 0.525009 1 Zn fzzz
67 0.158594 1 Zn fyyz 69 -0.052943 1 Zn fzzz
20 -0.038669 1 Zn pz 17 0.034102 1 Zn pz
Vector 124 Occ=0.000000D+00 E= 4.665504D+00
MO Center= 2.1D-02, 1.6D-01, 1.7D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.834632 1 Zn fyzz 88 -1.563100 1 Zn fyzz
76 -0.945557 1 Zn fyyy 86 0.526261 1 Zn fyyy
68 0.158615 1 Zn fyzz 66 -0.052922 1 Zn fyyy
19 -0.038840 1 Zn py 16 0.034697 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.675442D+00
MO Center= 2.1D-02, 1.6D-01, 9.3D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635207 1 Zn fxyz 84 -2.582614 1 Zn fxyz
64 0.259620 1 Zn fxyz 192 0.083511 3 S dyz
155 -0.072748 2 S dyz 186 -0.044322 3 S dyz
149 0.040253 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675452D+00
MO Center= 2.1D-02, 1.6D-01, 2.4D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.319625 1 Zn fxyy 75 -2.315556 1 Zn fxzz
83 -1.295383 1 Zn fxyy 85 1.287239 1 Zn fxzz
63 0.129843 1 Zn fxyy 65 -0.129777 1 Zn fxzz
191 0.044326 3 S dyy 193 -0.039199 3 S dzz
154 -0.037621 2 S dyy 156 0.035138 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.789849D+00
MO Center= 2.3D-02, 1.6D-01, -4.1D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.968299 1 Zn fxxy 81 -1.799940 1 Zn fxxy
78 -0.770024 1 Zn fyzz 76 -0.758126 1 Zn fyyy
88 0.560614 1 Zn fyzz 86 0.554004 1 Zn fyyy
189 -0.279906 3 S dxy 152 0.252573 2 S dxy
61 0.169403 1 Zn fxxy 177 0.141361 3 S py
Vector 128 Occ=0.000000D+00 E= 4.792877D+00
MO Center= 2.3D-02, 1.6D-01, 4.1D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.968457 1 Zn fxxz 82 -1.801102 1 Zn fxxz
79 -0.764036 1 Zn fzzz 77 -0.752506 1 Zn fyyz
89 0.557764 1 Zn fzzz 87 0.551362 1 Zn fyyz
190 -0.281368 3 S dxz 153 0.252444 2 S dxz
62 0.169461 1 Zn fxxz 178 0.142539 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.091497D+00
MO Center= 2.0D-02, 1.6D-01, 9.8D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.975536 1 Zn fxyy 85 1.982957 1 Zn fxzz
75 -1.719411 1 Zn fxzz 73 -1.706520 1 Zn fxyy
70 1.467816 1 Zn fxxx 15 -1.184527 1 Zn px
24 1.181710 1 Zn px 169 -1.094469 3 S s
162 1.076773 3 S s 132 0.890261 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993184D+00
MO Center= 2.1D-02, 1.6D-01, -2.4D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.289742 1 Zn dyz 40 -3.932278 1 Zn dyz
109 -3.377565 1 Zn gxxyz 116 -3.392681 1 Zn gyyyz
118 -3.388719 1 Zn gyzzz 46 1.671711 1 Zn dyz
52 -1.348062 1 Zn dyz 58 0.400194 1 Zn dyz
94 -0.064896 1 Zn gxxyz 103 -0.062735 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993195D+00
MO Center= 2.1D-02, 1.6D-01, -1.2D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.650301 1 Zn dyy 35 -2.639432 1 Zn dzz
39 -1.978149 1 Zn dyy 41 1.954128 1 Zn dzz
115 -1.704803 1 Zn gyyyy 108 -1.694393 1 Zn gxxyy
110 1.683138 1 Zn gxxzz 119 1.685885 1 Zn gzzzz
45 0.843781 1 Zn dyy 47 -0.827926 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051142D+00
MO Center= 2.0D-02, 1.6D-01, -1.8D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.518020 1 Zn dxy 37 -4.159728 1 Zn dxy
111 -3.508431 1 Zn gxyyy 113 -3.503326 1 Zn gxyzz
106 -3.414491 1 Zn gxxxy 43 1.752408 1 Zn dxy
49 -1.618293 1 Zn dxy 55 0.661667 1 Zn dxy
180 -0.110455 3 S py 143 0.107637 2 S py
Vector 133 Occ=0.000000D+00 E= 6.054358D+00
MO Center= 2.0D-02, 1.6D-01, 1.8D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.519181 1 Zn dxz 38 -4.160893 1 Zn dxz
112 -3.510633 1 Zn gxyyz 114 -3.505524 1 Zn gxzzz
107 -3.415676 1 Zn gxxxz 44 1.752873 1 Zn dxz
50 -1.619038 1 Zn dxz 56 0.661880 1 Zn dxz
181 -0.110451 3 S pz 144 0.107729 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213669D+00
MO Center= 2.3D-02, 1.6D-01, -1.0D-10, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.594628 1 Zn dxx 36 -2.869343 1 Zn dxx
54 2.267279 1 Zn dxx 162 -2.188930 3 S s
105 -2.106378 1 Zn gxxxx 117 2.104120 1 Zn gyyzz
125 -1.846243 2 S s 35 -1.807832 1 Zn dzz
33 -1.788871 1 Zn dyy 48 -1.515826 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082558D+00
MO Center= 2.1D-02, 1.6D-01, -1.7D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.911966 1 Zn gyyzz 115 -0.850466 1 Zn gyyyy
102 -0.713710 1 Zn gyyzz 119 -0.695510 1 Zn gzzzz
108 0.540856 1 Zn gxxyy 4 -0.460694 1 Zn s
110 -0.404985 1 Zn gxxzz 48 -0.170374 1 Zn dxx
51 -0.166786 1 Zn dyy 53 -0.167425 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082583D+00
MO Center= 2.1D-02, 1.6D-01, -1.7D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.384897 1 Zn gyyyz 118 -3.072216 1 Zn gyzzz
109 -0.954307 1 Zn gxxyz 101 -0.521280 1 Zn gyyyz
103 0.472187 1 Zn gyzzz 94 0.146427 1 Zn gxxyz
112 0.043784 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084598D+00
MO Center= 2.1D-02, 1.6D-01, -3.0D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.734271 1 Zn gxyzz 111 -2.456022 1 Zn gxyyy
98 -1.034912 1 Zn gxyzz 96 0.379147 1 Zn gxyyy
106 0.225764 1 Zn gxxxy 91 -0.033378 1 Zn gxxxy
117 -0.027100 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084606D+00
MO Center= 2.1D-02, 1.6D-01, -2.6D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.028687 1 Zn gxyyz 114 -2.167216 1 Zn gxzzz
97 -1.082554 1 Zn gxyyz 99 0.332367 1 Zn gxzzz
107 -0.188300 1 Zn gxxxz 92 0.027796 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085253D+00
MO Center= 2.2D-02, 1.6D-01, 6.8D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.697542 1 Zn gxxyy 110 -3.629341 1 Zn gxxzz
119 0.701059 1 Zn gzzzz 117 -0.645463 1 Zn gyyzz
93 -0.575990 1 Zn gxxyy 95 0.550563 1 Zn gxxzz
115 -0.514497 1 Zn gyyyy 104 -0.111444 1 Zn gzzzz
102 0.093125 1 Zn gyyzz 100 0.076599 1 Zn gyyyy
Vector 140 Occ=0.000000D+00 E= 7.085272D+00
MO Center= 2.2D-02, 1.6D-01, 9.8D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.326626 1 Zn gxxyz 118 -1.635311 1 Zn gyzzz
94 -1.126513 1 Zn gxxyz 116 -0.795724 1 Zn gyyyz
103 0.252602 1 Zn gyzzz 101 0.123469 1 Zn gyyyz
112 -0.034059 1 Zn gxyyz 107 0.032177 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.095863D+00
MO Center= 2.2D-02, 1.6D-01, 4.3D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.547235 1 Zn gxxxy 113 -2.968434 1 Zn gxyzz
111 -2.387537 1 Zn gxyyy 91 -0.528862 1 Zn gxxxy
98 0.471125 1 Zn gxyzz 96 0.381824 1 Zn gxyyy
31 -0.143695 1 Zn dxy 37 0.121831 1 Zn dxy
49 0.090924 1 Zn dxy 189 0.084116 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098135D+00
MO Center= 2.2D-02, 1.6D-01, -4.0D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549047 1 Zn gxxxz 114 -2.656189 1 Zn gxzzz
112 -2.172278 1 Zn gxyyz 92 -0.529194 1 Zn gxxxz
99 0.422925 1 Zn gxzzz 97 0.348549 1 Zn gxyyz
32 -0.142900 1 Zn dxz 38 0.121377 1 Zn dxz
50 0.090891 1 Zn dxz 190 0.084508 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.177879D+00
MO Center= 2.1D-02, 1.6D-01, 7.1D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.882952 1 Zn gxxzz 108 2.771422 1 Zn gxxyy
105 -1.504653 1 Zn gxxxx 117 -0.968066 1 Zn gyyzz
3 0.729867 1 Zn s 48 -0.668862 1 Zn dxx
5 0.639434 1 Zn s 4 0.620813 1 Zn s
95 -0.604698 1 Zn gxxzz 93 -0.587657 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.046655D+00
MO Center= 2.2D-02, 1.6D-01, -4.6D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.389487 1 Zn s 3 27.342445 1 Zn s
6 -24.375420 1 Zn s 48 20.211997 1 Zn dxx
51 19.804762 1 Zn dyy 53 19.804276 1 Zn dzz
108 -17.454072 1 Zn gxxyy 110 -17.455559 1 Zn gxxzz
117 -17.451703 1 Zn gyyzz 39 -11.918560 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.202275D+01
MO Center= -1.0D+00, 1.6D-01, -5.2D-12, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.375075 2 S s 125 3.281224 2 S s
122 -2.711005 2 S s 161 -2.721677 3 S s
145 -2.066874 2 S dxx 148 -2.058245 2 S dyy
150 -2.057905 2 S dzz 159 1.670933 3 S s
162 -1.588023 3 S s 154 -1.532832 2 S dyy
Vector 146 Occ=0.000000D+00 E= 1.208657D+01
MO Center= 9.8D-01, 1.5D-01, 1.9D-12, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.425733 3 S s 161 4.305695 3 S s
125 3.149759 2 S s 159 -2.711004 3 S s
124 2.638614 2 S s 7 2.215241 1 Zn s
182 -2.116938 3 S dxx 185 -2.111377 3 S dyy
187 -2.112904 3 S dzz 188 -1.752773 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542256D+01
MO Center= 2.0D-02, 1.6D-01, 4.8D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.530547 1 Zn gxxyy 115 1.515186 1 Zn gyyyy
119 -1.461562 1 Zn gzzzz 110 -1.445236 1 Zn gxxzz
39 1.354308 1 Zn dyy 41 -1.320311 1 Zn dzz
95 0.935389 1 Zn gxxzz 104 0.927635 1 Zn gzzzz
100 -0.922981 1 Zn gyyyy 93 -0.912276 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542257D+01
MO Center= 2.0D-02, 1.6D-01, 2.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.975857 1 Zn gxxyz 116 2.977050 1 Zn gyyyz
118 2.976592 1 Zn gyzzz 40 2.674680 1 Zn dyz
94 -1.847714 1 Zn gxxyz 101 -1.851293 1 Zn gyyyz
103 -1.850029 1 Zn gyzzz 34 -1.482566 1 Zn dyz
52 0.677138 1 Zn dyz 46 0.423835 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546413D+01
MO Center= -1.4D-01, 1.6D-01, 2.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.839140 1 Zn py 22 6.684224 1 Zn py
71 -5.435627 1 Zn fxxy 76 -5.420688 1 Zn fyyy
78 -5.419399 1 Zn fyzz 16 4.048695 1 Zn py
81 -3.545258 1 Zn fxxy 86 -3.551424 1 Zn fyyy
88 -3.551949 1 Zn fyzz 19 2.808428 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546620D+01
MO Center= -1.4D-01, 1.6D-01, -2.3D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.191907 1 Zn pz 23 6.985082 1 Zn pz
72 -5.681771 1 Zn fxxz 77 -5.664963 1 Zn fyyz
79 -5.663638 1 Zn fzzz 17 4.230907 1 Zn pz
82 -3.704351 1 Zn fxxz 87 -3.711146 1 Zn fyyz
89 -3.711691 1 Zn fzzz 20 2.934874 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.546787D+01
MO Center= 1.8D-01, 1.6D-01, 2.3D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.126482 1 Zn py 22 10.340325 1 Zn py
71 -8.423703 1 Zn fxxy 76 -8.381873 1 Zn fyyy
78 -8.379498 1 Zn fyzz 16 6.261471 1 Zn py
81 -5.482561 1 Zn fxxy 86 -5.493742 1 Zn fyyy
88 -5.494698 1 Zn fyzz 19 4.343562 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547039D+01
MO Center= 1.9D-01, 1.6D-01, -2.6D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.890648 1 Zn pz 23 10.139263 1 Zn pz
72 -8.261414 1 Zn fxxz 77 -8.219703 1 Zn fyyz
79 -8.217396 1 Zn fzzz 17 6.139649 1 Zn pz
82 -5.375320 1 Zn fxxz 87 -5.386563 1 Zn fyyz
89 -5.387497 1 Zn fzzz 20 4.259132 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556943D+01
MO Center= -3.3D-02, 1.6D-01, -8.7D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.052425 1 Zn px 21 12.071254 1 Zn px
73 -9.965835 1 Zn fxyy 75 -9.950302 1 Zn fxzz
70 -9.668555 1 Zn fxxx 15 7.194885 1 Zn px
80 -6.318360 1 Zn fxxx 83 -6.219103 1 Zn fxyy
85 -6.225495 1 Zn fxzz 18 4.892094 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558496D+01
MO Center= 4.7D-02, 1.6D-01, -3.2D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.213364 1 Zn gyyzz 48 -1.607540 1 Zn dxx
119 1.613916 1 Zn gzzzz 115 1.599562 1 Zn gyyyy
6 1.518659 1 Zn s 12 1.417597 1 Zn px
36 -1.396546 1 Zn dxx 41 1.376605 1 Zn dzz
39 1.363835 1 Zn dyy 35 -1.262591 1 Zn dzz
Vector 155 Occ=0.000000D+00 E= 1.560529D+01
MO Center= 2.1D-02, 1.6D-01, -1.6D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.610005 1 Zn fyyz 77 -1.490590 1 Zn fyyz
69 -0.866765 1 Zn fzzz 87 0.623559 1 Zn fyyz
79 0.512721 1 Zn fzzz 89 -0.197421 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.560529D+01
MO Center= 2.1D-02, 1.6D-01, -1.4D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.605101 1 Zn fyzz 78 -1.514814 1 Zn fyzz
66 -0.871669 1 Zn fyyy 88 0.605516 1 Zn fyzz
76 0.488496 1 Zn fyyy 86 -0.215464 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.561289D+01
MO Center= 2.2D-02, 1.6D-01, -2.2D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.138011 1 Zn fxyy 65 -2.120414 1 Zn fxzz
75 1.299105 1 Zn fxzz 73 -1.159655 1 Zn fxyy
83 0.557228 1 Zn fxyy 85 -0.457554 1 Zn fxzz
12 -0.105753 1 Zn px 21 -0.089614 1 Zn px
70 0.075409 1 Zn fxxx 15 -0.055610 1 Zn px
Vector 158 Occ=0.000000D+00 E= 1.561290D+01
MO Center= 2.2D-02, 1.6D-01, -1.2D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258568 1 Zn fxyz 74 -2.458840 1 Zn fxyz
84 1.014814 1 Zn fxyz 192 -0.026548 3 S dyz
Vector 159 Occ=0.000000D+00 E= 1.564553D+01
MO Center= 4.7D-02, 1.6D-01, -1.9D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.715093 1 Zn gxxyy 110 7.730580 1 Zn gxxzz
117 7.284892 1 Zn gyyzz 6 7.126381 1 Zn s
4 -4.778286 1 Zn s 30 -4.104551 1 Zn dxx
105 4.085265 1 Zn gxxxx 33 -3.795813 1 Zn dyy
35 -3.804097 1 Zn dzz 51 -3.703074 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566878D+01
MO Center= 2.0D-02, 1.6D-01, 5.0D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706996 1 Zn fxxy 71 -1.353744 1 Zn fxxy
81 0.868444 1 Zn fxxy 68 -0.668090 1 Zn fyzz
66 -0.659032 1 Zn fyyy 78 0.652627 1 Zn fyzz
76 0.647365 1 Zn fyyy 13 -0.342243 1 Zn py
22 -0.313003 1 Zn py 16 -0.158286 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.567086D+01
MO Center= 2.0D-02, 1.6D-01, -4.9D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707731 1 Zn fxxz 72 -1.344090 1 Zn fxxz
82 0.875143 1 Zn fxxz 69 -0.662990 1 Zn fzzz
79 0.659895 1 Zn fzzz 67 -0.654309 1 Zn fyyz
77 0.654853 1 Zn fyyz 14 -0.356523 1 Zn pz
23 -0.325217 1 Zn pz 17 -0.165730 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.583946D+01
MO Center= 2.2D-02, 1.6D-01, 3.2D-11, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.964992 1 Zn px 70 -2.666977 1 Zn fxxx
21 2.315910 1 Zn px 83 -2.029828 1 Zn fxyy
85 -2.034365 1 Zn fxzz 15 1.869681 1 Zn px
65 -1.733583 1 Zn fxzz 63 -1.714802 1 Zn fxyy
18 1.280675 1 Zn px 60 0.990629 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.703099D+01
MO Center= -1.2D+00, 1.6D-01, -8.0D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.199525 2 S py 127 -1.055596 2 S py
137 -0.829532 2 S py 167 -0.675152 3 S py
164 0.594565 3 S py 140 0.513325 2 S py
174 0.463797 3 S py 143 -0.352674 2 S py
177 -0.282597 3 S py 134 0.204893 2 S py
Vector 164 Occ=0.000000D+00 E= 1.703417D+01
MO Center= -1.8D+00, 1.7D-01, 5.9D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.316858 2 S pz 128 -1.158412 2 S pz
138 -0.911766 2 S pz 141 0.566551 2 S pz
168 -0.401846 3 S pz 144 -0.394907 2 S pz
165 0.354303 3 S pz 175 0.274030 3 S pz
135 0.237268 2 S pz 178 -0.162669 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.705771D+01
MO Center= 1.1D+00, 1.5D-01, 3.7D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.200740 3 S py 164 -1.055322 3 S py
174 -0.835103 3 S py 130 0.676456 2 S py
127 -0.594125 2 S py 177 0.528372 3 S py
137 -0.473344 2 S py 180 -0.383877 3 S py
140 0.303564 2 S py 171 0.255888 3 S py
Vector 166 Occ=0.000000D+00 E= 1.707500D+01
MO Center= 1.8D+00, 1.5D-01, -1.7D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.317744 3 S pz 165 -1.158313 3 S pz
175 -0.915850 3 S pz 178 0.576788 3 S pz
181 -0.413785 3 S pz 131 0.403401 2 S pz
128 -0.353806 2 S pz 138 -0.284344 2 S pz
172 0.268274 3 S pz 141 0.186360 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.725290D+01
MO Center= -5.7D-01, 1.6D-01, 8.2D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.110454 2 S px 24 1.049680 1 Zn px
169 -1.015726 3 S s 126 0.960411 2 S px
12 -0.875457 1 Zn px 136 0.857983 2 S px
166 -0.854863 3 S px 132 0.846134 2 S s
163 0.740925 3 S px 139 -0.717691 2 S px
Vector 168 Occ=0.000000D+00 E= 1.744092D+01
MO Center= 5.5D-01, 1.5D-01, 1.2D-13, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.559407 3 S s 125 1.411346 2 S s
166 -1.124158 3 S px 54 -0.976673 1 Zn dxx
176 -0.969121 3 S px 163 0.961533 3 S px
173 0.928869 3 S px 129 0.868216 2 S px
139 0.768433 2 S px 126 -0.741005 2 S px
Vector 169 Occ=0.000000D+00 E= 1.934817D+01
MO Center= 2.1D-02, 1.6D-01, -2.9D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.748091 1 Zn gyyzz 117 -3.113135 1 Zn gyyzz
100 -0.988573 1 Zn gyyyy 104 -0.925056 1 Zn gzzzz
115 0.545394 1 Zn gyyyy 119 0.511206 1 Zn gzzzz
93 0.196160 1 Zn gxxyy 95 -0.187057 1 Zn gxxzz
110 0.117137 1 Zn gxxzz 108 -0.091755 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934817D+01
MO Center= 2.1D-02, 1.6D-01, -2.9D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.894161 1 Zn gyyyz 103 -3.767618 1 Zn gyzzz
116 -2.118938 1 Zn gyyyz 118 2.050828 1 Zn gyzzz
94 -0.381749 1 Zn gxxyz 109 0.208092 1 Zn gxxyz
97 0.047629 1 Zn gxyyz 112 -0.025920 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.935049D+01
MO Center= 2.1D-02, 1.6D-01, -3.5D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.930509 1 Zn gxyzz 113 -4.317058 1 Zn gxyzz
96 -2.894499 1 Zn gxyyy 111 1.574162 1 Zn gxyyy
91 0.252622 1 Zn gxxxy 106 -0.138951 1 Zn gxxxy
93 -0.037576 1 Zn gxxyy 95 0.030946 1 Zn gxxzz
102 -0.030189 1 Zn gyyzz
Vector 172 Occ=0.000000D+00 E= 1.935049D+01
MO Center= 2.1D-02, 1.6D-01, -3.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.278021 1 Zn gxyyz 112 -4.504152 1 Zn gxyyz
99 -2.553733 1 Zn gxzzz 114 1.390741 1 Zn gxzzz
92 -0.207054 1 Zn gxxxz 107 0.113929 1 Zn gxxxz
94 0.067815 1 Zn gxxyz 109 -0.036915 1 Zn gxxyz
101 -0.031991 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935171D+01
MO Center= 2.1D-02, 1.6D-01, -1.8D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.413360 1 Zn gxxyy 95 -4.273074 1 Zn gxxzz
108 -2.403654 1 Zn gxxyy 110 2.324383 1 Zn gxxzz
104 0.756687 1 Zn gzzzz 100 -0.690184 1 Zn gyyyy
119 -0.412735 1 Zn gzzzz 115 0.374100 1 Zn gyyyy
102 -0.271544 1 Zn gyyzz 117 0.145376 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935173D+01
MO Center= 2.1D-02, 1.6D-01, -9.5D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.687966 1 Zn gxxyz 109 -4.728873 1 Zn gxxyz
103 -1.615491 1 Zn gyzzz 101 -1.278761 1 Zn gyyyz
118 0.878621 1 Zn gyzzz 116 0.695327 1 Zn gyyyz
97 -0.087552 1 Zn gxyyz 112 0.047645 1 Zn gxyyz
92 0.040057 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935850D+01
MO Center= 2.1D-02, 1.6D-01, -3.0D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.098668 1 Zn gxxxy 98 -3.562884 1 Zn gxyzz
96 -2.895662 1 Zn gxyyy 106 -2.250126 1 Zn gxxxy
113 1.926320 1 Zn gxyzz 111 1.563136 1 Zn gxyyy
93 -0.096076 1 Zn gxxyy 108 0.052075 1 Zn gxxyy
37 -0.036884 1 Zn dxy 189 -0.035165 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.936028D+01
MO Center= 2.1D-02, 1.6D-01, 3.7D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.101577 1 Zn gxxxz 99 -3.201474 1 Zn gxzzz
97 -2.654641 1 Zn gxyyz 107 -2.251636 1 Zn gxxxz
114 1.729795 1 Zn gxzzz 112 1.432129 1 Zn gxyyz
94 -0.081759 1 Zn gxxyz 109 0.044649 1 Zn gxxyz
38 -0.036842 1 Zn dxz 190 -0.035237 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941152D+01
MO Center= 2.1D-02, 1.6D-01, 2.6D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.938056 1 Zn gxxzz 93 3.778228 1 Zn gxxyy
110 -2.203693 1 Zn gxxzz 108 -2.116619 1 Zn gxxyy
90 -1.323627 1 Zn gxxxx 102 -0.989734 1 Zn gyyzz
105 0.755467 1 Zn gxxxx 104 -0.509055 1 Zn gzzzz
48 0.488889 1 Zn dxx 100 -0.482487 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488851D+01
MO Center= 2.1D-02, 1.6D-01, -1.9D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073015 1 Zn py 71 -4.078148 1 Zn fxxy
76 -4.082758 1 Zn fyyy 78 -4.082771 1 Zn fyzz
61 -3.744937 1 Zn fxxy 66 -3.743170 1 Zn fyyy
68 -3.743191 1 Zn fyzz 22 2.947966 1 Zn py
10 1.761042 1 Zn py 16 1.751348 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.489029D+01
MO Center= 2.1D-02, 1.6D-01, 2.0D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073454 1 Zn pz 72 -4.078431 1 Zn fxxz
77 -4.083058 1 Zn fyyz 79 -4.083027 1 Zn fzzz
62 -3.744989 1 Zn fxxz 67 -3.743202 1 Zn fyyz
69 -3.743238 1 Zn fzzz 23 2.948278 1 Zn pz
11 1.761085 1 Zn pz 17 1.751540 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502920D+01
MO Center= 2.2D-02, 1.6D-01, 2.6D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.258051 1 Zn px 70 -4.231718 1 Zn fxxx
73 -4.184882 1 Zn fxyy 75 -4.184867 1 Zn fxzz
60 -3.752585 1 Zn fxxx 63 -3.767801 1 Zn fxyy
65 -3.767846 1 Zn fxzz 21 3.084306 1 Zn px
15 1.863399 1 Zn px 9 1.775563 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134676D+01
MO Center= 2.1D-02, 1.6D-01, -2.0D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.347346 1 Zn dyy 47 -11.243418 1 Zn dzz
33 -8.634536 1 Zn dyy 35 8.549767 1 Zn dzz
95 -7.325740 1 Zn gxxzz 100 7.330994 1 Zn gyyyy
93 7.267255 1 Zn gxxyy 104 -7.262170 1 Zn gzzzz
110 -5.418753 1 Zn gxxzz 115 5.426146 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134677D+01
MO Center= 2.1D-02, 1.6D-01, -2.4D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591442 1 Zn dyz 34 -17.184820 1 Zn dyz
94 14.593434 1 Zn gxxyz 101 14.593587 1 Zn gyyyz
103 14.593616 1 Zn gyzzz 109 10.799003 1 Zn gxxyz
116 10.798892 1 Zn gyyyz 118 10.798869 1 Zn gyzzz
40 -9.562466 1 Zn dyz 52 0.297483 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136551D+01
MO Center= 2.1D-02, 1.6D-01, -2.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581939 1 Zn dxy 31 -17.237602 1 Zn dxy
91 14.593018 1 Zn gxxxy 96 14.595881 1 Zn gxyyy
98 14.595891 1 Zn gxyzz 106 10.828258 1 Zn gxxxy
111 10.824321 1 Zn gxyyy 113 10.824309 1 Zn gxyzz
37 -9.516217 1 Zn dxy 49 0.347760 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136727D+01
MO Center= 2.1D-02, 1.6D-01, 2.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582603 1 Zn dxz 32 -17.238111 1 Zn dxz
92 14.593450 1 Zn gxxxz 97 14.596330 1 Zn gxyyz
99 14.596341 1 Zn gxzzz 107 10.828569 1 Zn gxxxz
112 10.824622 1 Zn gxyyz 114 10.824610 1 Zn gxzzz
38 -9.516519 1 Zn dxz 50 0.347762 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140604D+01
MO Center= 2.1D-02, 1.6D-01, -5.2D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027704 1 Zn dxx 30 -10.009589 1 Zn dxx
102 -8.469568 1 Zn gyyzz 90 8.406494 1 Zn gxxxx
47 -6.591123 1 Zn dzz 45 -6.415181 1 Zn dyy
117 -6.347429 1 Zn gyyzz 105 6.268341 1 Zn gxxxx
36 -5.434876 1 Zn dxx 35 5.118900 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674136D+01
MO Center= 2.1D-02, 1.6D-01, -1.6D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.979472 1 Zn gxxyy 110 27.981119 1 Zn gxxzz
117 27.974732 1 Zn gyyzz 30 -21.148323 1 Zn dxx
33 -21.147414 1 Zn dyy 35 -21.150020 1 Zn dzz
93 20.628309 1 Zn gxxyy 95 20.630511 1 Zn gxxzz
102 20.625001 1 Zn gyyzz 6 17.225489 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430567D+01
MO Center= 2.1D-02, 1.6D-01, -1.9D-12, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955561 1 Zn s 30 -26.472126 1 Zn dxx
33 -26.403375 1 Zn dyy 35 -26.403301 1 Zn dzz
108 25.679374 1 Zn gxxyy 110 25.679329 1 Zn gxxzz
117 25.652321 1 Zn gyyzz 3 20.812496 1 Zn s
6 20.207570 1 Zn s 5 -15.780446 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942689D+02
MO Center= -1.3D+00, 1.6D-01, 8.1D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.732255 2 S s 122 -1.543915 2 S s
120 -1.380455 2 S s 124 1.039258 2 S s
158 -0.894273 3 S s 125 0.819420 2 S s
159 0.796238 3 S s 123 0.761433 2 S s
157 0.712773 3 S s 161 -0.545298 3 S s
Vector 189 Occ=0.000000D+00 E= 1.943402D+02
MO Center= 1.3D+00, 1.5D-01, -2.6D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.732677 3 S s 159 -1.546234 3 S s
157 -1.380552 3 S s 162 1.057746 3 S s
161 1.025027 3 S s 121 0.894872 2 S s
122 -0.799367 2 S s 160 0.749792 3 S s
120 -0.712895 2 S s 125 0.675567 2 S s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.039689 0.303239 0.000000 0.001781 0.000072 -0.000000
2 S -4.198877 0.315024 0.000000 -0.001499 -0.000043 -0.000000
3 S 4.159188 0.277833 0.000000 -0.000282 -0.000029 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 24.57 |
----------------------------------------
| WALL | 0.04 | 26.75 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -2575.57783835 -1.1D-04 0.00150 0.00088 0.01136 0.02122 69823.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.24296 0.00150
2 Stretch 1 3 2.17999 -0.00028
3 Bend 2 1 3 179.80595 -0.00009
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.54D-06 2.51D-06 2.51D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5778412087 6.70D-03 1.38D-03 66297.7
2 -2575.5778536435 7.49D-04 4.43D-04 66395.8
3 -2575.5778542708 2.94D-04 1.78D-04 66479.0
Total DFT energy = -2575.577854270826
One electron energy = -4088.077145358540
Coulomb energy = 1373.931869328251
Exchange-Corr. energy = -122.282098365523
Nuclear repulsion energy = 260.849520124986
Numeric. integr. density = 60.999999956445
Total iterative time = 194.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475182D+02
MO Center= 1.7D-02, 1.6D-01, -8.2D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914774D+01
MO Center= -2.2D+00, 1.7D-01, 4.0D-15, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654166 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910359D+01
MO Center= 2.2D+00, 1.5D-01, -8.4D-15, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654161 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246621D+01
MO Center= 1.7D-02, 1.6D-01, -2.3D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986446 1 Zn s 3 -0.045041 1 Zn s
4 0.033503 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744368D+01
MO Center= 1.7D-02, 1.6D-01, 2.5D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998883 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744349D+01
MO Center= 1.7D-02, 1.6D-01, -2.2D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998892 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744202D+01
MO Center= 1.7D-02, 1.6D-01, -3.6D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998861 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.227994D+00
MO Center= -2.2D+00, 1.7D-01, 1.4D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588992 2 S s 122 0.522345 2 S s
121 -0.320713 2 S s 120 -0.119651 2 S s
124 0.026782 2 S s
Vector 9 Occ=1.000000D+00 E=-8.185094D+00
MO Center= 2.2D+00, 1.5D-01, -5.0D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590235 3 S s 159 0.521363 3 S s
158 -0.320582 3 S s 157 -0.119614 3 S s
161 0.026773 3 S s
Vector 10 Occ=1.000000D+00 E=-6.196833D+00
MO Center= -2.2D+00, 1.7D-01, -1.2D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.706895 2 S py 127 0.378458 2 S py
137 0.059698 2 S py
Vector 11 Occ=1.000000D+00 E=-6.190368D+00
MO Center= -2.2D+00, 1.7D-01, 1.6D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707052 2 S pz 128 0.378568 2 S pz
138 0.059197 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.182927D+00
MO Center= -2.2D+00, 1.7D-01, -1.4D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707025 2 S px 126 0.378463 2 S px
136 0.060143 2 S px
Vector 13 Occ=1.000000D+00 E=-6.145591D+00
MO Center= 2.2D+00, 1.5D-01, 1.8D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707386 3 S pz 165 0.378399 3 S pz
175 0.058860 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.143620D+00
MO Center= 2.2D+00, 1.5D-01, -1.0D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707216 3 S px 163 0.378179 3 S px
173 0.060484 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141610D+00
MO Center= 2.2D+00, 1.5D-01, -4.4D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707915 3 S py 164 0.377515 3 S py
174 0.059435 3 S py
Vector 16 Occ=1.000000D+00 E=-5.099875D+00
MO Center= 1.6D-02, 1.6D-01, -5.5D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622058 1 Zn s 4 0.315080 1 Zn s
5 -0.146020 1 Zn s 30 0.145888 1 Zn dxx
33 0.145996 1 Zn dyy 35 0.145761 1 Zn dzz
6 0.087489 1 Zn s 48 0.069404 1 Zn dxx
51 0.069110 1 Zn dyy 53 0.069113 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.491286D+00
MO Center= 1.7D-02, 1.6D-01, 3.4D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984763 1 Zn py 19 -0.026559 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.490545D+00
MO Center= 1.7D-02, 1.6D-01, -3.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984897 1 Zn pz 20 -0.026607 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.488928D+00
MO Center= 1.8D-02, 1.6D-01, -4.1D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985632 1 Zn px 18 -0.028103 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.709791D-01
MO Center= -2.0D+00, 1.7D-01, 9.3D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714507 2 S s 123 -0.361480 2 S s
125 0.277010 2 S s 122 -0.220575 2 S s
30 0.136169 1 Zn dxx 121 0.102410 2 S s
154 0.063879 2 S dyy 33 -0.061039 1 Zn dyy
35 -0.061326 1 Zn dzz 139 0.056212 2 S px
Vector 21 Occ=1.000000D+00 E=-8.945629D-01
MO Center= 1.8D+00, 1.5D-01, -4.6D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658038 3 S s 160 -0.341131 3 S s
162 0.296706 3 S s 159 -0.214037 3 S s
30 0.210157 1 Zn dxx 33 -0.101698 1 Zn dyy
124 -0.100510 2 S s 35 -0.098421 1 Zn dzz
158 0.098765 3 S s 188 0.069265 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715671D-01
MO Center= 1.3D-02, 1.6D-01, 2.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631378 1 Zn dxz 50 0.221756 1 Zn dxz
141 -0.042709 2 S pz 178 0.034290 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708251D-01
MO Center= 6.2D-03, 1.6D-01, -3.6D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631330 1 Zn dxy 49 0.224347 1 Zn dxy
140 -0.047919 2 S py 43 0.033789 1 Zn dxy
177 0.025424 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689454D-01
MO Center= 1.9D-02, 1.6D-01, 8.2D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884663 1 Zn dyy 35 -0.758663 1 Zn dzz
30 -0.120003 1 Zn dxx 51 0.111241 1 Zn dyy
53 -0.091287 1 Zn dzz 161 0.028225 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688521D-01
MO Center= 1.7D-02, 1.6D-01, -3.7D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658890 1 Zn dyz 52 0.204352 1 Zn dyz
46 0.035394 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641016D-01
MO Center= 1.0D-01, 1.6D-01, -2.3D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872849 1 Zn dxx 35 -0.565620 1 Zn dzz
33 -0.339189 1 Zn dyy 161 -0.197849 3 S s
124 -0.123848 2 S s 48 0.103788 1 Zn dxx
160 0.096577 3 S s 53 -0.084937 1 Zn dzz
139 0.082718 2 S px 159 0.062407 3 S s
Vector 27 Occ=1.000000D+00 E=-5.843154D-01
MO Center= -1.2D+00, 1.6D-01, -4.0D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.438300 2 S px 4 -0.336962 1 Zn s
136 0.217571 2 S px 125 -0.193408 2 S s
3 -0.163845 1 Zn s 35 0.162286 1 Zn dzz
33 0.153367 1 Zn dyy 129 -0.151172 2 S px
176 -0.144062 3 S px 162 -0.141743 3 S s
Vector 28 Occ=1.000000D+00 E=-5.618255D-01
MO Center= -2.1D+00, 1.7D-01, 1.6D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631376 2 S py 137 0.304845 2 S py
143 0.249393 2 S py 130 -0.207492 2 S py
31 0.194481 1 Zn dxy 127 -0.109021 2 S py
134 -0.076891 2 S py 152 0.055998 2 S dxy
16 0.036923 1 Zn py 19 0.033648 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.464114D-01
MO Center= -2.1D+00, 1.7D-01, -2.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620670 2 S pz 138 0.301425 2 S pz
144 0.259643 2 S pz 131 -0.204818 2 S pz
32 0.169750 1 Zn dxz 128 -0.107793 2 S pz
135 -0.079227 2 S pz 178 0.059998 3 S pz
153 0.053887 2 S dxz 181 0.042627 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.309290D-01
MO Center= 1.1D+00, 1.5D-01, 1.3D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454316 3 S px 139 0.288009 2 S px
173 0.235026 3 S px 179 0.171765 3 S px
166 -0.161570 3 S px 162 0.143988 3 S s
4 0.142888 1 Zn s 136 0.140893 2 S px
161 0.132768 3 S s 15 -0.116147 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.898091D-01
MO Center= 2.0D+00, 1.5D-01, 3.0D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595596 3 S pz 175 0.291707 3 S pz
181 0.285857 3 S pz 32 -0.204401 1 Zn dxz
168 -0.198769 3 S pz 165 -0.104998 3 S pz
141 -0.082865 2 S pz 172 -0.079347 3 S pz
17 0.051897 1 Zn pz 190 -0.048495 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.925191D-01
MO Center= 2.0D+00, 1.5D-01, -4.6D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556050 3 S py 180 0.331242 3 S py
174 0.268381 3 S py 167 -0.187007 3 S py
31 -0.178064 1 Zn dxy 164 -0.099183 3 S py
16 0.083466 1 Zn py 171 -0.083162 3 S py
19 0.073228 1 Zn py 140 -0.050903 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626722D-01
MO Center= -5.4D-02, 1.5D-01, -2.7D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474299 1 Zn s 139 0.322887 2 S px
176 -0.322902 3 S px 7 -0.320245 1 Zn s
30 -0.279248 1 Zn dxx 124 0.228044 2 S s
142 0.227404 2 S px 179 -0.207176 3 S px
161 0.192184 3 S s 173 -0.157981 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108321D-01
MO Center= -2.3D-02, 1.6D-01, -1.9D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585995 1 Zn pz 17 0.392180 1 Zn pz
20 0.329363 1 Zn pz 178 -0.191952 3 S pz
141 -0.178315 2 S pz 144 -0.162310 2 S pz
153 0.160793 2 S dxz 181 -0.161544 3 S pz
190 -0.130290 3 S dxz 175 -0.091217 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106280D-01
MO Center= 9.6D-03, 1.6D-01, 1.9D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587572 1 Zn py 16 0.391271 1 Zn py
19 0.327715 1 Zn py 177 -0.221698 3 S py
180 -0.193289 3 S py 140 -0.177462 2 S py
152 0.169670 2 S dxy 143 -0.167180 2 S py
189 -0.112602 3 S dxy 174 -0.103525 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293945D-01
MO Center= -1.4D+00, 1.6D-01, 1.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.400903 2 S s 7 -1.083987 1 Zn s
8 0.797985 1 Zn s 4 0.599044 1 Zn s
133 0.411884 2 S px 169 0.375501 3 S s
142 0.347838 2 S px 5 0.252224 1 Zn s
24 0.222879 1 Zn px 124 -0.213731 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169726D-01
MO Center= 9.0D-01, 1.5D-01, 5.4D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545465 1 Zn px 169 0.498002 3 S s
8 0.407413 1 Zn s 162 -0.370929 3 S s
24 0.325575 1 Zn px 7 -0.275740 1 Zn s
161 -0.229978 3 S s 4 0.223640 1 Zn s
125 0.221502 2 S s 124 0.216996 2 S s
Vector 38 Occ=0.000000D+00 E=-9.023297D-02
MO Center= -8.3D-01, 1.6D-01, -1.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785068 1 Zn py 134 0.516482 2 S py
25 -0.319761 1 Zn py 16 -0.188176 1 Zn py
152 -0.166234 2 S dxy 19 -0.155667 1 Zn py
171 0.149199 3 S py 140 -0.121552 2 S py
55 0.103681 1 Zn dxy 189 0.083102 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.966888D-02
MO Center= -6.3D-01, 1.6D-01, 9.4D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.803951 1 Zn pz 135 0.476706 2 S pz
26 -0.339429 1 Zn pz 17 -0.186399 1 Zn pz
172 0.184423 3 S pz 20 -0.154376 1 Zn pz
153 -0.151193 2 S dxz 141 -0.114893 2 S pz
190 0.098380 3 S dxz 56 0.071133 1 Zn dxz
Vector 40 Occ=0.000000D+00 E=-7.243194D-02
MO Center= -1.4D+00, 1.7D-01, 1.2D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.679631 2 S px 132 1.478644 2 S s
169 -1.364499 3 S s 24 1.178251 1 Zn px
7 0.568618 1 Zn s 8 -0.515524 1 Zn s
179 0.488744 3 S px 59 -0.402391 1 Zn dzz
170 -0.382631 3 S px 57 -0.345099 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935028D-02
MO Center= 2.4D-01, 1.6D-01, 2.3D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.231773 2 S pz 172 -1.003971 3 S pz
144 -0.307654 2 S pz 181 0.284989 3 S pz
29 -0.270044 1 Zn pz 56 0.194785 1 Zn dxz
141 -0.149983 2 S pz 178 0.144288 3 S pz
153 -0.093378 2 S dxz 138 -0.086230 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849783D-02
MO Center= 2.5D-01, 1.5D-01, -4.7D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.275522 2 S py 171 -0.935125 3 S py
28 -0.384022 1 Zn py 143 -0.302869 2 S py
180 0.297614 3 S py 55 0.200693 1 Zn dxy
140 -0.149074 2 S py 177 0.147842 3 S py
152 -0.103156 2 S dxy 137 -0.086901 2 S py
Vector 43 Occ=0.000000D+00 E=-5.645578D-02
MO Center= 1.6D+00, 1.6D-01, 2.2D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.284657 2 S s 169 -4.801370 3 S s
24 4.195745 1 Zn px 170 2.531859 3 S px
133 1.761968 2 S px 142 0.800484 2 S px
27 0.559276 1 Zn px 8 -0.399325 1 Zn s
15 0.370076 1 Zn px 125 0.305864 2 S s
Vector 44 Occ=0.000000D+00 E=-4.262344D-02
MO Center= -1.1D-01, 1.6D-01, 7.7D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663804 1 Zn dyz 155 0.364456 2 S dyz
192 0.203073 3 S dyz 52 -0.166793 1 Zn dyz
40 -0.145942 1 Zn dyz 34 -0.115971 1 Zn dyz
149 0.088413 2 S dyz 116 -0.053946 1 Zn gyyyz
118 -0.053991 1 Zn gyzzz 186 0.053613 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.209861D-02
MO Center= -1.3D-01, 1.6D-01, -2.1D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854501 1 Zn dyy 59 -0.799056 1 Zn dzz
132 -0.744789 2 S s 169 0.535880 3 S s
24 -0.483410 1 Zn px 133 -0.308841 2 S px
170 -0.254392 3 S px 156 -0.186864 2 S dzz
154 0.175787 2 S dyy 27 -0.101539 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475522D-02
MO Center= -6.3D-01, 1.5D-01, 7.3D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.402841 1 Zn s 8 -3.545620 1 Zn s
169 1.852207 3 S s 54 -1.607164 1 Zn dxx
59 -1.144387 1 Zn dzz 57 -1.120550 1 Zn dyy
133 -0.980468 2 S px 132 0.917430 2 S s
142 0.734688 2 S px 179 -0.723151 3 S px
Vector 47 Occ=0.000000D+00 E=-2.136991D-02
MO Center= 6.0D-01, 1.5D-01, 1.6D-07, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.401652 3 S s 27 2.326493 1 Zn px
132 2.111193 2 S s 7 -1.274042 1 Zn s
125 -1.039491 2 S s 162 0.714015 3 S s
170 -0.689649 3 S px 8 0.675448 1 Zn s
54 0.438968 1 Zn dxx 179 0.358511 3 S px
Vector 48 Occ=0.000000D+00 E=-2.001575D-02
MO Center= 2.4D-01, 1.5D-01, -1.0D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.963660 3 S pz 29 -1.629888 1 Zn pz
135 1.554614 2 S pz 181 -0.644073 3 S pz
26 -0.514929 1 Zn pz 144 -0.303403 2 S pz
56 0.208619 1 Zn dxz 153 -0.166282 2 S dxz
178 -0.127040 3 S pz 141 -0.096492 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.893667D-02
MO Center= 3.7D-01, 1.7D-01, 8.2D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.056335 3 S py 28 -1.609803 1 Zn py
134 1.446791 2 S py 180 -0.742575 3 S py
25 -0.501274 1 Zn py 55 0.280832 1 Zn dxy
143 -0.235429 2 S py 152 -0.186108 2 S dxy
177 -0.143332 3 S py 174 -0.092641 3 S py
Vector 50 Occ=0.000000D+00 E=-1.936550D-03
MO Center= 6.1D-02, 1.5D-01, -3.7D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.259617 1 Zn dxy 143 0.849978 2 S py
180 -0.796719 3 S py 134 -0.588004 2 S py
152 -0.481362 2 S dxy 189 -0.323533 3 S dxy
25 0.261727 1 Zn py 31 -0.196362 1 Zn dxy
28 0.177064 1 Zn py 146 -0.154641 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.616086D-03
MO Center= 4.4D-02, 1.6D-01, 3.6D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267449 1 Zn dxz 144 0.846721 2 S pz
181 -0.814676 3 S pz 135 -0.491955 2 S pz
153 -0.457489 2 S dxz 190 -0.368044 3 S dxz
32 -0.195674 1 Zn dxz 147 -0.149564 2 S dxz
29 0.138370 1 Zn pz 26 0.135471 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163983D-02
MO Center= -8.7D-02, 1.4D-01, -2.5D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.403431 1 Zn s 169 -9.907766 3 S s
132 -7.155020 2 S s 170 3.923576 3 S px
133 -3.793982 2 S px 8 -1.681208 1 Zn s
24 1.077746 1 Zn px 57 -1.006208 1 Zn dyy
59 -0.986667 1 Zn dzz 179 0.690736 3 S px
Vector 53 Occ=0.000000D+00 E= 3.521379D-02
MO Center= 3.1D-01, 1.6D-01, -6.7D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.339186 2 S s 24 5.115749 1 Zn px
7 -4.104642 1 Zn s 169 -3.855171 3 S s
142 1.872982 2 S px 179 1.697928 3 S px
27 1.462043 1 Zn px 125 1.096673 2 S s
170 -1.072589 3 S px 15 0.987334 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.675070D-02
MO Center= 1.7D-02, 1.7D-01, 7.3D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.678132 1 Zn py 16 -0.911364 1 Zn py
171 -0.754665 3 S py 19 -0.742713 1 Zn py
134 -0.665318 2 S py 28 -0.614231 1 Zn py
13 -0.304384 1 Zn py 88 0.278233 1 Zn fyzz
86 0.275599 1 Zn fyyy 81 0.236051 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.821602D-02
MO Center= 2.4D-02, 1.6D-01, -6.2D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684622 1 Zn pz 17 -0.910109 1 Zn pz
20 -0.741636 1 Zn pz 172 -0.742320 3 S pz
135 -0.689330 2 S pz 29 -0.603760 1 Zn pz
14 -0.304255 1 Zn pz 89 0.278258 1 Zn fzzz
87 0.275691 1 Zn fyyz 82 0.235572 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.407884D-02
MO Center= -1.7D+00, 1.7D-01, -5.0D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.274393 1 Zn px 132 14.258117 2 S s
169 -14.282977 3 S s 133 5.590650 2 S px
170 4.263843 3 S px 7 2.194798 1 Zn s
162 -1.334588 3 S s 179 1.247336 3 S px
59 -1.039676 1 Zn dzz 57 -1.004836 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.868410D-02
MO Center= 1.8D+00, 1.5D-01, 3.1D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -7.008877 3 S s 24 6.819024 1 Zn px
132 5.740315 2 S s 170 3.899693 3 S px
7 -2.985811 1 Zn s 162 2.444525 3 S s
125 2.346508 2 S s 57 2.278662 1 Zn dyy
59 2.282386 1 Zn dzz 142 2.102871 2 S px
Vector 58 Occ=0.000000D+00 E= 1.341112D-01
MO Center= -1.6D+00, 1.7D-01, 5.0D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.452098 2 S dyz 58 -0.497221 1 Zn dyz
192 -0.437162 3 S dyz 149 0.332859 2 S dyz
84 -0.126624 1 Zn fxyz 186 -0.093046 3 S dyz
52 0.039765 1 Zn dyz 40 0.036448 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.347133D-01
MO Center= -1.7D+00, 1.7D-01, -1.1D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744987 2 S dyy 156 -0.708439 2 S dzz
7 0.538936 1 Zn s 57 -0.418757 1 Zn dyy
142 -0.254084 2 S px 169 -0.242076 3 S s
162 -0.233937 3 S s 193 0.227180 3 S dzz
179 0.219686 3 S px 4 -0.200652 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587014D-01
MO Center= -1.8D+00, 1.7D-01, 2.1D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.759428 2 S py 134 -2.451595 2 S py
140 -0.816087 2 S py 180 -0.807461 3 S py
28 0.483853 1 Zn py 152 -0.391455 2 S dxy
171 0.391147 3 S py 177 0.331528 3 S py
49 0.147775 1 Zn dxy 25 0.132667 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.618512D-01
MO Center= -1.4D+00, 1.6D-01, -2.0D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.644053 2 S pz 135 -2.273156 2 S pz
181 -1.193850 3 S pz 141 -0.792223 2 S pz
172 0.751246 3 S pz 178 0.419289 3 S pz
29 0.359043 1 Zn pz 153 -0.334018 2 S dxz
50 0.149348 1 Zn dxz 138 -0.124837 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755230D-01
MO Center= -4.5D-01, 1.6D-01, -1.3D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.614993 1 Zn s 54 -7.932398 1 Zn dxx
57 -3.917297 1 Zn dyy 59 -3.901876 1 Zn dzz
142 3.707618 2 S px 179 -3.153538 3 S px
8 -3.042614 1 Zn s 162 3.047759 3 S s
125 2.572683 2 S s 132 2.399513 2 S s
Vector 63 Occ=0.000000D+00 E= 1.925135D-01
MO Center= 1.3D+00, 1.5D-01, 3.3D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.579381 3 S pz 172 2.410637 3 S pz
135 1.275663 2 S pz 144 -1.003372 2 S pz
29 -0.851207 1 Zn pz 178 0.730978 3 S pz
190 -0.634234 3 S dxz 153 0.593647 2 S dxz
141 0.273179 2 S pz 56 0.221475 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.989536D-01
MO Center= 1.6D+00, 1.5D-01, -2.0D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.731381 3 S py 171 -2.443660 3 S py
134 -0.932079 2 S py 177 -0.797785 3 S py
28 0.778901 1 Zn py 189 0.616188 3 S dxy
152 -0.589893 2 S dxy 143 0.569267 2 S py
55 -0.372654 1 Zn dxy 25 0.182700 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.236195D-01
MO Center= 1.7D+00, 1.5D-01, 5.3D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.484157 3 S dyz 58 -0.664155 1 Zn dyz
155 0.407556 2 S dyz 186 0.328753 3 S dyz
149 0.100881 2 S dyz 84 0.093032 1 Zn fxyz
52 0.071649 1 Zn dyz 40 0.049231 1 Zn dyz
109 0.025733 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.276108D-01
MO Center= 1.8D+00, 1.5D-01, 1.7D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.238100 3 S s 24 -0.954096 1 Zn px
7 -0.939217 1 Zn s 193 -0.756178 3 S dzz
191 0.723123 3 S dyy 132 -0.656340 2 S s
59 0.563361 1 Zn dzz 179 -0.513587 3 S px
142 -0.312235 2 S px 156 -0.194719 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.401006D-01
MO Center= 4.4D-01, 1.5D-01, -4.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.584827 1 Zn px 169 -14.305351 3 S s
132 12.248088 2 S s 179 4.270724 3 S px
142 3.496455 2 S px 162 -1.857704 3 S s
27 1.677370 1 Zn px 170 1.576589 3 S px
133 1.305735 2 S px 54 1.010397 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.573069D-01
MO Center= -1.7D-01, 1.6D-01, 1.0D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.684998 2 S pz 181 1.447650 3 S pz
172 -1.256737 3 S pz 135 -1.247935 2 S pz
153 0.988751 2 S dxz 190 -0.762507 3 S dxz
56 0.489714 1 Zn dxz 17 -0.479455 1 Zn pz
29 0.475421 1 Zn pz 178 -0.456426 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574794D-01
MO Center= -2.5D-01, 1.6D-01, -8.2D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.771626 2 S py 180 1.376422 3 S py
134 -1.264379 2 S py 171 -1.261485 3 S py
152 1.029614 2 S dxy 55 0.778816 1 Zn dxy
189 -0.676420 3 S dxy 177 -0.488044 3 S py
28 0.482948 1 Zn py 16 -0.465130 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.795907D-01
MO Center= -4.7D-01, 1.6D-01, 2.4D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.186282 1 Zn s 169 -9.697927 3 S s
125 4.903342 2 S s 24 4.850063 1 Zn px
132 -3.919895 2 S s 170 3.931990 3 S px
57 -2.591233 1 Zn dyy 59 -2.587840 1 Zn dzz
124 -1.662936 2 S s 133 -1.569232 2 S px
Vector 71 Occ=0.000000D+00 E= 3.026001D-01
MO Center= 5.0D-01, 1.5D-01, 1.9D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.355116 1 Zn px 132 9.029022 2 S s
7 -8.292318 1 Zn s 162 -6.227934 3 S s
125 5.054584 2 S s 133 3.213648 2 S px
169 -2.196927 3 S s 161 1.958395 3 S s
188 1.599909 3 S dxx 57 1.319815 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.680083D-01
MO Center= 3.5D-01, 1.6D-01, -3.2D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684323 1 Zn dxz 181 -1.786708 3 S pz
144 1.513436 2 S pz 50 -1.230515 1 Zn dxz
190 1.083546 3 S dxz 153 0.837771 2 S dxz
172 0.597959 3 S pz 32 0.564488 1 Zn dxz
135 -0.452589 2 S pz 38 -0.335472 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.712371D-01
MO Center= 5.6D-01, 1.6D-01, 3.0D-07, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.623812 1 Zn dxy 180 -1.805814 3 S py
143 1.431793 2 S py 49 -1.250337 1 Zn dxy
189 1.148658 3 S dxy 152 0.745485 2 S dxy
171 0.616695 3 S py 31 0.577445 1 Zn dxy
134 -0.410712 2 S py 37 -0.336551 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.901208D-01
MO Center= -1.5D-01, 1.6D-01, 1.1D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.502329 1 Zn dxx 4 2.559894 1 Zn s
5 2.405724 1 Zn s 169 -2.132314 3 S s
132 -1.788058 2 S s 57 1.670395 1 Zn dyy
59 1.648250 1 Zn dzz 133 -1.258698 2 S px
170 1.238634 3 S px 162 -1.002366 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019548D-01
MO Center= 1.7D-02, 1.6D-01, 8.9D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709823 1 Zn dyz 58 -1.548023 1 Zn dyz
34 -1.363294 1 Zn dyz 40 0.659052 1 Zn dyz
109 0.275762 1 Zn gxxyz 116 0.275374 1 Zn gyyyz
118 0.275002 1 Zn gyzzz 46 -0.218605 1 Zn dyz
103 0.025126 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.020905D-01
MO Center= 1.7D-02, 1.6D-01, -1.9D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.369857 1 Zn dyy 53 -1.339538 1 Zn dzz
57 -0.811588 1 Zn dyy 59 0.736578 1 Zn dzz
35 0.697697 1 Zn dzz 33 -0.665226 1 Zn dyy
41 -0.338497 1 Zn dzz 39 0.320365 1 Zn dyy
162 -0.188941 3 S s 108 0.144410 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.385513D-01
MO Center= -9.1D-01, 1.6D-01, -4.0D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.246776 2 S s 162 11.278304 3 S s
54 -8.295793 1 Zn dxx 4 6.045125 1 Zn s
142 4.888629 2 S px 5 4.607408 1 Zn s
179 -2.952222 3 S px 124 -2.921614 2 S s
59 2.139234 1 Zn dzz 57 2.117309 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.609339D-01
MO Center= 9.4D-01, 1.5D-01, -9.7D-09, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.837644 3 S s 179 -3.773526 3 S px
4 3.648843 1 Zn s 5 3.398013 1 Zn s
7 -2.929848 1 Zn s 15 -2.863295 1 Zn px
57 2.296316 1 Zn dyy 59 2.296776 1 Zn dzz
18 -2.211196 1 Zn px 125 -2.194795 2 S s
Vector 79 Occ=0.000000D+00 E= 6.067305D-01
MO Center= 9.3D-02, 1.6D-01, 2.9D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792015 1 Zn dxy 31 -1.293769 1 Zn dxy
55 -1.228559 1 Zn dxy 189 0.802054 3 S dxy
152 0.649465 2 S dxy 37 0.623625 1 Zn dxy
111 0.261382 1 Zn gxyyy 113 0.260854 1 Zn gxyzz
106 0.250453 1 Zn gxxxy 171 0.230560 3 S py
Vector 80 Occ=0.000000D+00 E= 6.086385D-01
MO Center= 6.6D-02, 1.6D-01, -2.7D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.802802 1 Zn dxz 32 -1.297139 1 Zn dxz
56 -1.249673 1 Zn dxz 190 0.773356 3 S dxz
153 0.657996 2 S dxz 38 0.624588 1 Zn dxz
112 0.262390 1 Zn gxyyz 114 0.261856 1 Zn gxzzz
107 0.251571 1 Zn gxxxz 172 0.233117 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.250608D-01
MO Center= 2.2D-01, 1.6D-01, -1.7D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.543048 1 Zn s 54 -12.453747 1 Zn dxx
162 9.342487 3 S s 5 -8.192286 1 Zn s
57 -7.577702 1 Zn dyy 59 -7.582259 1 Zn dzz
125 6.937753 2 S s 4 -6.374910 1 Zn s
179 -3.483741 3 S px 3 -3.276174 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.512819D-01
MO Center= 1.7D-02, 1.6D-01, -1.2D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.567362 1 Zn fxxy 16 1.552683 1 Zn py
25 -1.391402 1 Zn py 86 -1.386685 1 Zn fyyy
88 -1.382436 1 Zn fyzz 19 0.972482 1 Zn py
13 0.878008 1 Zn py 171 0.384715 3 S py
134 0.363167 2 S py 22 -0.353393 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.552649D-01
MO Center= 1.7D-02, 1.6D-01, 1.1D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.567772 1 Zn fxxz 17 1.551953 1 Zn pz
26 -1.388390 1 Zn pz 87 -1.388347 1 Zn fyyz
89 -1.383471 1 Zn fzzz 20 0.971553 1 Zn pz
14 0.877605 1 Zn pz 172 0.382610 3 S pz
135 0.362947 2 S pz 23 -0.353341 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.113736D-01
MO Center= 7.9D-02, 1.6D-01, -5.4D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.527178 1 Zn px 169 -7.135776 3 S s
132 6.261978 2 S s 170 2.193448 3 S px
15 -1.991109 1 Zn px 133 1.862030 2 S px
80 1.705496 1 Zn fxxx 83 1.674955 1 Zn fxyy
85 1.668787 1 Zn fxzz 125 1.622653 2 S s
Vector 85 Occ=0.000000D+00 E= 9.795508D-01
MO Center= 2.4D-02, 1.6D-01, -8.9D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.882790 1 Zn s 5 4.321987 1 Zn s
54 3.457604 1 Zn dxx 132 -2.858582 2 S s
7 2.711805 1 Zn s 48 -2.474456 1 Zn dxx
125 2.479420 2 S s 162 2.438752 3 S s
169 -2.143521 3 S s 57 1.855216 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.264543D+00
MO Center= -4.9D-01, 1.6D-01, 2.3D-09, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.729907 2 S s 162 -6.462404 3 S s
24 3.153993 1 Zn px 151 -3.088510 2 S dxx
154 -3.055838 2 S dyy 156 -3.048352 2 S dzz
191 2.287178 3 S dyy 193 2.291679 3 S dzz
188 2.219152 3 S dxx 123 -1.221773 2 S s
Vector 87 Occ=0.000000D+00 E= 1.341247D+00
MO Center= -7.9D-01, 1.6D-01, 1.1D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.379516 2 S py 143 -1.316407 2 S py
81 1.289298 1 Zn fxxy 137 -1.239683 2 S py
134 0.883336 2 S py 180 -0.714293 3 S py
177 0.607323 3 S py 174 -0.583447 3 S py
171 0.554075 3 S py 86 -0.510919 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.345767D+00
MO Center= -5.2D-01, 1.6D-01, -1.2D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.328116 1 Zn fxxz 141 1.262879 2 S pz
144 -1.223939 2 S pz 138 -1.140249 2 S pz
135 0.835165 2 S pz 181 -0.834411 3 S pz
178 0.751855 3 S pz 175 -0.706960 3 S pz
172 0.621892 3 S pz 87 -0.545894 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.376348D+00
MO Center= 1.7D-02, 1.6D-01, -2.0D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.951072 1 Zn fxyz 74 -0.273813 1 Zn fxyz
149 0.243232 2 S dyz 186 -0.228776 3 S dyz
64 0.108669 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.376393D+00
MO Center= 1.6D-02, 1.6D-01, 9.4D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.987242 1 Zn fxyy 85 -1.963243 1 Zn fxzz
125 0.210314 2 S s 162 0.200966 3 S s
73 -0.137250 1 Zn fxyy 75 0.136496 1 Zn fxzz
7 0.135735 1 Zn s 150 -0.131178 2 S dzz
185 -0.121796 3 S dyy 54 -0.117089 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 1.384847D+00
MO Center= 1.7D-02, 1.6D-01, 2.3D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.458444 1 Zn fyzz 86 -0.822066 1 Zn fyyy
78 -0.166115 1 Zn fyzz 19 0.074297 1 Zn py
16 -0.069105 1 Zn py 68 0.067877 1 Zn fyzz
76 0.055289 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.384849D+00
MO Center= 1.7D-02, 1.6D-01, 2.2D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.447820 1 Zn fyyz 89 -0.832635 1 Zn fzzz
77 -0.167363 1 Zn fyyz 20 0.077659 1 Zn pz
67 0.067596 1 Zn fyyz 17 -0.064528 1 Zn pz
79 0.054037 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.432489D+00
MO Center= 4.7D-01, 1.5D-01, 7.5D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.232688 3 S s 125 12.021245 2 S s
7 6.901294 1 Zn s 54 -6.464552 1 Zn dxx
188 -4.014573 3 S dxx 191 -3.451717 3 S dyy
193 -3.459269 3 S dzz 151 -3.284307 2 S dxx
132 -2.834936 2 S s 154 -2.800461 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.442882D+00
MO Center= 1.8D-01, 1.6D-01, 3.0D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.453327 3 S pz 141 1.352045 2 S pz
175 1.304151 3 S pz 181 1.215733 3 S pz
138 -1.180063 2 S pz 144 -1.072638 2 S pz
172 -0.668808 3 S pz 135 0.563983 2 S pz
82 -0.427576 1 Zn fxxz 50 0.419410 1 Zn dxz
Vector 95 Occ=0.000000D+00 E= 1.446017D+00
MO Center= 2.5D-01, 1.6D-01, -2.5D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.422451 3 S py 140 -1.290704 2 S py
174 -1.295759 3 S py 180 -1.207400 3 S py
137 1.117351 2 S py 143 1.012921 2 S py
171 0.669604 3 S py 81 0.664176 1 Zn fxxy
134 -0.524857 2 S py 49 -0.397736 1 Zn dxy
Vector 96 Occ=0.000000D+00 E= 1.550162D+00
MO Center= -2.8D-01, 1.6D-01, 9.5D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.198154 1 Zn s 5 2.424842 1 Zn s
169 2.235168 3 S s 7 -2.134398 1 Zn s
24 -1.954985 1 Zn px 132 -1.760283 2 S s
54 1.684962 1 Zn dxx 57 1.571779 1 Zn dyy
59 1.572998 1 Zn dzz 142 -1.564064 2 S px
Vector 97 Occ=0.000000D+00 E= 1.597753D+00
MO Center= 1.3D-01, 1.6D-01, -7.8D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.423811 1 Zn s 5 11.204961 1 Zn s
7 -9.432182 1 Zn s 54 8.776935 1 Zn dxx
57 7.409382 1 Zn dyy 59 7.408934 1 Zn dzz
3 6.967926 1 Zn s 48 5.963838 1 Zn dxx
51 5.171428 1 Zn dyy 53 5.168899 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.600748D+00
MO Center= 3.4D-01, 1.6D-01, 6.2D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.755962 1 Zn fxxz 178 -1.253205 3 S pz
175 1.022346 3 S pz 181 0.996927 3 S pz
141 -0.915717 2 S pz 144 0.769884 2 S pz
138 0.735579 2 S pz 172 -0.652104 3 S pz
135 -0.521096 2 S pz 89 -0.511019 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.602275D+00
MO Center= 5.3D-01, 1.6D-01, -6.9D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.710687 1 Zn fxxy 177 -1.345484 3 S py
174 1.110677 3 S py 180 1.067810 3 S py
140 -0.838882 2 S py 143 0.715667 2 S py
171 -0.692450 3 S py 137 0.668741 2 S py
88 -0.497440 1 Zn fyzz 86 -0.492124 1 Zn fyyy
Vector 100 Occ=0.000000D+00 E= 1.832135D+00
MO Center= -1.5D+00, 1.7D-01, 1.3D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.915950 1 Zn dxx 48 1.716006 1 Zn dxx
162 -1.591379 3 S s 139 -1.303543 2 S px
125 -1.255703 2 S s 4 1.249454 1 Zn s
176 1.178585 3 S px 3 0.890559 1 Zn s
148 0.872786 2 S dyy 169 -0.801821 3 S s
Vector 101 Occ=0.000000D+00 E= 1.834616D+00
MO Center= -2.2D+00, 1.7D-01, -2.1D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.901450 2 S dyz 155 -1.221577 2 S dyz
84 -0.588414 1 Zn fxyz 58 0.147140 1 Zn dyz
186 -0.042126 3 S dyz
Vector 102 Occ=0.000000D+00 E= 1.839168D+00
MO Center= -9.3D-01, 1.6D-01, -1.4D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.455840 1 Zn dxx 48 2.328543 1 Zn dxx
162 -2.007065 3 S s 139 -1.774029 2 S px
176 1.618087 3 S px 4 1.555859 1 Zn s
125 -1.530163 2 S s 3 1.145708 1 Zn s
169 -1.047176 3 S s 136 0.924492 2 S px
Vector 103 Occ=0.000000D+00 E= 1.902860D+00
MO Center= 2.2D+00, 1.5D-01, -4.4D-12, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.907042 3 S dyz 192 -1.217941 3 S dyz
84 0.531064 1 Zn fxyz 58 0.151246 1 Zn dyz
149 0.073111 2 S dyz 155 -0.055212 2 S dyz
Vector 104 Occ=0.000000D+00 E= 1.904480D+00
MO Center= 2.2D+00, 1.5D-01, 1.5D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.958364 3 S dzz 185 0.945639 3 S dyy
191 -0.608759 3 S dyy 193 0.607628 3 S dzz
83 0.369856 1 Zn fxyy 24 0.237870 1 Zn px
169 -0.233838 3 S s 85 -0.160529 1 Zn fxzz
132 0.149231 2 S s 139 -0.102684 2 S px
Vector 105 Occ=0.000000D+00 E= 1.962009D+00
MO Center= 4.0D-01, 1.6D-01, 3.2D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.040335 1 Zn px 169 -3.947044 3 S s
132 3.880252 2 S s 125 2.172785 2 S s
85 2.141316 1 Zn fxzz 83 2.118127 1 Zn fxyy
176 -1.850617 3 S px 15 -1.376550 1 Zn px
18 -1.031892 1 Zn px 188 1.004873 3 S dxx
Vector 106 Occ=0.000000D+00 E= 2.000865D+00
MO Center= -1.9D+00, 1.7D-01, -6.0D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.837142 2 S dxy 152 -1.578063 2 S dxy
81 0.899728 1 Zn fxxy 55 -0.457234 1 Zn dxy
49 -0.392385 1 Zn dxy 86 -0.366684 1 Zn fyyy
88 -0.367630 1 Zn fyzz 37 -0.356819 1 Zn dxy
31 0.345101 1 Zn dxy 143 -0.310750 2 S py
Vector 107 Occ=0.000000D+00 E= 2.010270D+00
MO Center= -1.9D+00, 1.7D-01, 2.1D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.821204 2 S dxz 153 -1.560213 2 S dxz
82 0.922459 1 Zn fxxz 56 -0.426834 1 Zn dxz
87 -0.376292 1 Zn fyyz 89 -0.377189 1 Zn fzzz
50 -0.362385 1 Zn dxz 38 -0.327308 1 Zn dxz
32 0.317749 1 Zn dxz 144 -0.292289 2 S pz
Vector 108 Occ=0.000000D+00 E= 2.055919D+00
MO Center= 1.8D+00, 1.5D-01, 1.6D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.842880 3 S dxz 190 -1.642089 3 S dxz
38 -0.952145 1 Zn dxz 32 0.867540 1 Zn dxz
50 -0.866676 1 Zn dxz 82 -0.596929 1 Zn fxxz
56 -0.501306 1 Zn dxz 153 -0.415003 2 S dxz
147 0.410255 2 S dxz 181 0.387526 3 S pz
Vector 109 Occ=0.000000D+00 E= 2.061033D+00
MO Center= 1.9D+00, 1.5D-01, -1.4D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.853040 3 S dxy 189 -1.647425 3 S dxy
37 -0.997192 1 Zn dxy 31 0.903659 1 Zn dxy
49 -0.883420 1 Zn dxy 81 -0.628925 1 Zn fxxy
55 -0.459512 1 Zn dxy 180 0.368868 3 S py
111 -0.355905 1 Zn gxyyy 113 -0.356079 1 Zn gxyzz
Vector 110 Occ=0.000000D+00 E= 2.085253D+00
MO Center= 1.7D-02, 1.6D-01, 2.4D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.677760 1 Zn dyz 34 -3.923599 1 Zn dyz
52 2.359018 1 Zn dyz 109 1.509262 1 Zn gxxyz
116 1.508138 1 Zn gyyyz 118 1.509629 1 Zn gyzzz
46 -1.369721 1 Zn dyz 58 -0.786527 1 Zn dyz
94 0.212954 1 Zn gxxyz 101 0.213384 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.085286D+00
MO Center= 1.7D-02, 1.6D-01, -6.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351122 1 Zn dyy 41 -2.326506 1 Zn dzz
33 -1.969317 1 Zn dyy 35 1.954187 1 Zn dzz
51 1.177091 1 Zn dyy 53 -1.181955 1 Zn dzz
115 0.759268 1 Zn gyyyy 108 0.753571 1 Zn gxxyy
110 -0.755645 1 Zn gxxzz 119 -0.749565 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.161348D+00
MO Center= 6.4D-02, 1.6D-01, 7.8D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.789510 1 Zn dxy 31 -4.063654 1 Zn dxy
49 2.725597 1 Zn dxy 111 1.533425 1 Zn gxyyy
113 1.535206 1 Zn gxyzz 106 1.523935 1 Zn gxxxy
43 -1.405770 1 Zn dxy 55 -1.359764 1 Zn dxy
183 0.319900 3 S dxy 180 0.313671 3 S py
Vector 113 Occ=0.000000D+00 E= 2.164372D+00
MO Center= 5.4D-02, 1.6D-01, -7.7D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.799494 1 Zn dxz 32 -4.073246 1 Zn dxz
50 2.735621 1 Zn dxz 112 1.535555 1 Zn gxyyz
114 1.537344 1 Zn gxzzz 107 1.525837 1 Zn gxxxz
44 -1.408544 1 Zn dxz 56 -1.354776 1 Zn dxz
181 0.308766 3 S pz 144 -0.295996 2 S pz
Vector 114 Occ=0.000000D+00 E= 2.215196D+00
MO Center= -2.6D-01, 1.6D-01, 6.5D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.660186 1 Zn dxx 4 -3.715792 1 Zn s
5 -3.275659 1 Zn s 139 -2.513111 2 S px
125 -2.393306 2 S s 176 2.282545 3 S px
162 -2.154168 3 S s 36 2.097305 1 Zn dxx
35 1.827174 1 Zn dzz 33 1.803774 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.309249D+00
MO Center= 1.5D-01, 1.6D-01, 1.4D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.323830 1 Zn px 162 -2.292644 3 S s
125 1.913257 2 S s 18 1.777475 1 Zn px
83 -1.779601 1 Zn fxyy 85 -1.781089 1 Zn fxzz
176 1.759947 3 S px 188 -1.368526 3 S dxx
124 -1.107461 2 S s 139 1.099598 2 S px
Vector 116 Occ=0.000000D+00 E= 2.472021D+00
MO Center= 2.0D-01, 1.6D-01, 1.1D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.543701 3 S s 125 3.951308 2 S s
54 -3.878860 1 Zn dxx 36 2.445812 1 Zn dxx
7 -2.268556 1 Zn s 30 -2.261887 1 Zn dxx
169 1.823340 3 S s 161 -1.576753 3 S s
179 -1.429436 3 S px 132 1.389900 2 S s
Vector 117 Occ=0.000000D+00 E= 3.564276D+00
MO Center= -8.7D-01, 1.6D-01, 5.2D-12, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.865387 2 S s 124 6.216062 2 S s
161 -4.007157 3 S s 162 -3.418754 3 S s
151 -3.042351 2 S dxx 154 -2.986780 2 S dyy
156 -2.984879 2 S dzz 123 -2.569167 2 S s
145 -2.315225 2 S dxx 148 -2.309823 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.687316D+00
MO Center= 7.9D-01, 1.6D-01, 4.3D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.387303 3 S s 125 7.194545 2 S s
161 5.997916 3 S s 7 5.653836 1 Zn s
124 4.017064 2 S s 54 -3.880059 1 Zn dxx
188 -3.612346 3 S dxx 191 -3.425037 3 S dyy
193 -3.426572 3 S dzz 160 -2.729912 3 S s
Vector 119 Occ=0.000000D+00 E= 3.737223D+00
MO Center= 1.7D-02, 1.6D-01, -8.1D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.464700 1 Zn fxxy 76 1.412990 1 Zn fyyy
78 1.408017 1 Zn fyzz 13 -1.218107 1 Zn py
86 -0.937375 1 Zn fyyy 88 -0.935523 1 Zn fyzz
81 -0.924319 1 Zn fxxy 16 0.544119 1 Zn py
25 -0.510079 1 Zn py 22 -0.398506 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.740230D+00
MO Center= 1.7D-02, 1.6D-01, 7.3D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464899 1 Zn fxxz 77 1.414287 1 Zn fyyz
79 1.409317 1 Zn fzzz 14 -1.216525 1 Zn pz
87 -0.939043 1 Zn fyyz 89 -0.937182 1 Zn fzzz
82 -0.925885 1 Zn fxxz 17 0.544989 1 Zn pz
26 -0.510002 1 Zn pz 23 -0.397469 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940228D+00
MO Center= 8.1D-02, 1.6D-01, -7.9D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.355829 1 Zn px 162 -1.795930 3 S s
132 1.733704 2 S s 161 -1.674971 3 S s
169 -1.599756 3 S s 73 -1.518125 1 Zn fxyy
75 -1.509764 1 Zn fxzz 70 -1.241689 1 Zn fxxx
12 1.180101 1 Zn px 124 1.120228 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192974D+00
MO Center= 1.1D-02, 1.6D-01, 3.2D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.477880 1 Zn s 3 14.642388 1 Zn s
48 11.370594 1 Zn dxx 51 11.010052 1 Zn dyy
53 11.009745 1 Zn dzz 6 -10.601205 1 Zn s
5 9.306668 1 Zn s 7 -6.327417 1 Zn s
54 6.211903 1 Zn dxx 57 6.139582 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665605D+00
MO Center= 1.7D-02, 1.6D-01, -7.6D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.833837 1 Zn fyzz 88 -1.563121 1 Zn fyzz
76 -0.946301 1 Zn fyyy 86 0.526871 1 Zn fyyy
68 0.158665 1 Zn fyzz 66 -0.052998 1 Zn fyyy
19 -0.038937 1 Zn py 16 0.034699 1 Zn py
Vector 124 Occ=0.000000D+00 E= 4.665605D+00
MO Center= 1.7D-02, 1.6D-01, -7.8D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.837005 1 Zn fyyz 87 -1.565291 1 Zn fyyz
79 -0.943134 1 Zn fzzz 89 0.524702 1 Zn fzzz
67 0.158736 1 Zn fyyz 69 -0.052928 1 Zn fzzz
20 -0.038599 1 Zn pz 17 0.034124 1 Zn pz
Vector 125 Occ=0.000000D+00 E= 4.675142D+00
MO Center= 1.7D-02, 1.6D-01, -4.1D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635190 1 Zn fxyz 84 -2.584074 1 Zn fxyz
64 0.259969 1 Zn fxyz 192 0.083447 3 S dyz
155 -0.073626 2 S dyz 186 -0.044371 3 S dyz
149 0.040423 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675152D+00
MO Center= 1.7D-02, 1.6D-01, -9.6D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.318871 1 Zn fxyy 75 -2.316299 1 Zn fxzz
83 -1.294821 1 Zn fxyy 85 1.289266 1 Zn fxzz
63 0.129919 1 Zn fxyy 65 -0.130050 1 Zn fxzz
191 0.043017 3 S dyy 193 -0.040496 3 S dzz
154 -0.038455 2 S dyy 156 0.035171 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790872D+00
MO Center= 2.0D-02, 1.6D-01, 2.4D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.969087 1 Zn fxxy 81 -1.802957 1 Zn fxxy
78 -0.773026 1 Zn fyzz 76 -0.757079 1 Zn fyyy
88 0.563273 1 Zn fyzz 86 0.554388 1 Zn fyyy
189 -0.280399 3 S dxy 152 0.254471 2 S dxy
61 0.169559 1 Zn fxxy 177 0.142308 3 S py
Vector 128 Occ=0.000000D+00 E= 4.792684D+00
MO Center= 1.9D-02, 1.6D-01, -2.4D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.968609 1 Zn fxxz 82 -1.803216 1 Zn fxxz
79 -0.765521 1 Zn fzzz 77 -0.749845 1 Zn fyyz
89 0.559272 1 Zn fzzz 87 0.550540 1 Zn fyyz
190 -0.279956 3 S dxz 153 0.254992 2 S dxz
62 0.169732 1 Zn fxxz 178 0.141865 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092106D+00
MO Center= 1.7D-02, 1.6D-01, 4.6D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.978671 1 Zn fxyy 85 1.984951 1 Zn fxzz
75 -1.717244 1 Zn fxzz 73 -1.706905 1 Zn fxyy
70 1.469544 1 Zn fxxx 15 -1.189927 1 Zn px
24 1.182093 1 Zn px 162 1.080824 3 S s
169 -1.083927 3 S s 132 0.908451 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993273D+00
MO Center= 1.7D-02, 1.6D-01, 1.3D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.290354 1 Zn dyz 40 -3.932916 1 Zn dyz
109 -3.378888 1 Zn gxxyz 116 -3.392420 1 Zn gyyyz
118 -3.388831 1 Zn gyzzz 46 1.671893 1 Zn dyz
52 -1.348253 1 Zn dyz 58 0.400154 1 Zn dyz
94 -0.064855 1 Zn gxxyz 103 -0.062955 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993280D+00
MO Center= 1.7D-02, 1.6D-01, 4.0D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.652696 1 Zn dyy 35 -2.637620 1 Zn dzz
39 -1.979683 1 Zn dyy 41 1.953210 1 Zn dzz
115 -1.705958 1 Zn gyyyy 108 -1.693442 1 Zn gxxyy
110 1.685398 1 Zn gxxzz 119 1.684639 1 Zn gzzzz
45 0.844250 1 Zn dyy 47 -0.827630 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051446D+00
MO Center= 1.6D-02, 1.6D-01, 1.0D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519802 1 Zn dxy 37 -4.161521 1 Zn dxy
111 -3.508779 1 Zn gxyyy 113 -3.505279 1 Zn gxyzz
106 -3.414696 1 Zn gxxxy 43 1.752993 1 Zn dxy
49 -1.620136 1 Zn dxy 55 0.663229 1 Zn dxy
180 -0.110821 3 S py 143 0.108555 2 S py
Vector 133 Occ=0.000000D+00 E= 6.053534D+00
MO Center= 1.6D-02, 1.6D-01, -1.0D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.521169 1 Zn dxz 38 -4.163045 1 Zn dxz
112 -3.510066 1 Zn gxyyz 114 -3.506574 1 Zn gxzzz
107 -3.416123 1 Zn gxxxz 44 1.753479 1 Zn dxz
50 -1.620754 1 Zn dxz 56 0.663258 1 Zn dxz
181 -0.110815 3 S pz 144 0.108558 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213637D+00
MO Center= 1.9D-02, 1.6D-01, 5.7D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.595094 1 Zn dxx 36 -2.868090 1 Zn dxx
54 2.279705 1 Zn dxx 162 -2.191059 3 S s
105 -2.103387 1 Zn gxxxx 117 2.110028 1 Zn gyyzz
125 -1.901192 2 S s 35 -1.810807 1 Zn dzz
33 -1.785827 1 Zn dyy 48 -1.521652 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082669D+00
MO Center= 1.7D-02, 1.6D-01, 8.3D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.878848 1 Zn gyyzz 115 -0.872297 1 Zn gyyyy
102 -0.708948 1 Zn gyyzz 108 0.700183 1 Zn gxxyy
119 -0.664264 1 Zn gzzzz 110 -0.563367 1 Zn gxxzz
4 -0.456537 1 Zn s 48 -0.169160 1 Zn dxx
51 -0.165158 1 Zn dyy 53 -0.165726 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082693D+00
MO Center= 1.7D-02, 1.6D-01, 8.4D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.416981 1 Zn gyyyz 118 -2.996501 1 Zn gyzzz
109 -1.276972 1 Zn gxxyz 101 -0.526113 1 Zn gyyyz
103 0.460442 1 Zn gyzzz 94 0.195978 1 Zn gxxyz
112 0.056408 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084475D+00
MO Center= 1.8D-02, 1.6D-01, 8.7D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.740029 1 Zn gxyzz 111 -2.450880 1 Zn gxyyy
98 -1.035544 1 Zn gxyzz 96 0.378145 1 Zn gxyyy
106 0.216923 1 Zn gxxxy 108 -0.039768 1 Zn gxxyy
110 0.033259 1 Zn gxxzz 91 -0.032131 1 Zn gxxxy
117 -0.028780 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084481D+00
MO Center= 1.8D-02, 1.6D-01, 1.1D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.026623 1 Zn gxyyz 114 -2.169046 1 Zn gxzzz
97 -1.081805 1 Zn gxyyz 99 0.332615 1 Zn gxzzz
107 -0.184179 1 Zn gxxxz 109 0.072915 1 Zn gxxyz
116 -0.031727 1 Zn gyyyz 92 0.027251 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085168D+00
MO Center= 1.8D-02, 1.6D-01, -7.9D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.664512 1 Zn gxxyy 110 -3.613360 1 Zn gxxzz
117 -0.860855 1 Zn gyyzz 119 0.729958 1 Zn gzzzz
93 -0.573819 1 Zn gxxyy 95 0.544910 1 Zn gxxzz
115 -0.478120 1 Zn gyyyy 102 0.123125 1 Zn gyyzz
104 -0.117387 1 Zn gzzzz 4 0.092754 1 Zn s
Vector 140 Occ=0.000000D+00 E= 7.085186D+00
MO Center= 1.8D-02, 1.6D-01, -9.8D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.276252 1 Zn gxxyz 118 -1.770125 1 Zn gyzzz
94 -1.118478 1 Zn gxxyz 116 -0.645516 1 Zn gyyyz
103 0.273200 1 Zn gyzzz 101 0.100223 1 Zn gyyyz
112 -0.080763 1 Zn gxyyz 107 0.032048 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.096050D+00
MO Center= 1.8D-02, 1.6D-01, -2.6D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548392 1 Zn gxxxy 113 -2.952509 1 Zn gxyzz
111 -2.392443 1 Zn gxyyy 91 -0.528774 1 Zn gxxxy
98 0.468685 1 Zn gxyzz 96 0.382657 1 Zn gxyyy
31 -0.145154 1 Zn dxy 37 0.123117 1 Zn dxy
49 0.092338 1 Zn dxy 189 0.084377 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098118D+00
MO Center= 1.8D-02, 1.6D-01, 2.3D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549558 1 Zn gxxxz 114 -2.653700 1 Zn gxzzz
112 -2.178341 1 Zn gxyyz 92 -0.528928 1 Zn gxxxz
99 0.422474 1 Zn gxzzz 97 0.349476 1 Zn gxyyz
32 -0.143950 1 Zn dxz 38 0.122325 1 Zn dxz
50 0.092042 1 Zn dxz 190 0.084268 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178789D+00
MO Center= 1.7D-02, 1.6D-01, -8.2D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.868115 1 Zn gxxzz 108 2.765303 1 Zn gxxyy
105 -1.510584 1 Zn gxxxx 117 -0.977421 1 Zn gyyzz
3 0.742255 1 Zn s 48 -0.670594 1 Zn dxx
4 0.641698 1 Zn s 5 0.644088 1 Zn s
95 -0.607501 1 Zn gxxzz 93 -0.591902 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045933D+00
MO Center= 1.8D-02, 1.6D-01, 3.6D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.382357 1 Zn s 3 27.333508 1 Zn s
6 -24.370874 1 Zn s 48 20.212864 1 Zn dxx
51 19.799676 1 Zn dyy 53 19.799003 1 Zn dzz
108 -17.453913 1 Zn gxxyy 110 -17.454498 1 Zn gxxzz
117 -17.447826 1 Zn gyyzz 39 -11.916805 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200602D+01
MO Center= -1.6D+00, 1.7D-01, 2.5D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.756361 2 S s 125 3.797775 2 S s
122 -2.956523 2 S s 145 -2.263391 2 S dxx
148 -2.252754 2 S dyy 150 -2.253179 2 S dzz
161 -1.950070 3 S s 154 -1.709530 2 S dyy
156 -1.709343 2 S dzz 151 -1.679387 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.208877D+01
MO Center= 1.6D+00, 1.5D-01, -5.9D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.707617 3 S s 162 4.633636 3 S s
159 -2.955686 3 S s 125 2.562942 2 S s
182 -2.300145 3 S dxx 185 -2.295338 3 S dyy
187 -2.293757 3 S dzz 7 2.100158 1 Zn s
188 -1.866984 3 S dxx 124 1.850431 2 S s
Vector 147 Occ=0.000000D+00 E= 1.542199D+01
MO Center= 1.7D-02, 1.6D-01, -2.1D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.519110 1 Zn gxxyy 115 1.510484 1 Zn gyyyy
119 -1.466460 1 Zn gzzzz 110 -1.457353 1 Zn gxxzz
39 1.351972 1 Zn dyy 41 -1.322895 1 Zn dzz
95 0.934208 1 Zn gxxzz 100 -0.924365 1 Zn gyyyy
104 0.926122 1 Zn gzzzz 93 -0.914069 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542200D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.976526 1 Zn gxxyz 116 2.977160 1 Zn gyyyz
118 2.976851 1 Zn gyzzz 40 2.674919 1 Zn dyz
94 -1.848320 1 Zn gxxyz 101 -1.851057 1 Zn gyyyz
103 -1.849993 1 Zn gyzzz 34 -1.482941 1 Zn dyz
52 0.677203 1 Zn dyz 46 0.423780 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546370D+01
MO Center= -1.4D-01, 1.6D-01, -1.3D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.701678 1 Zn py 22 6.567207 1 Zn py
71 -5.340454 1 Zn fxxy 76 -5.325914 1 Zn fyyy
78 -5.324154 1 Zn fyzz 16 3.977643 1 Zn py
81 -3.483367 1 Zn fxxy 86 -3.489022 1 Zn fyyy
88 -3.489732 1 Zn fyzz 19 2.759123 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546466D+01
MO Center= -1.2D-01, 1.6D-01, 1.3D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.527370 1 Zn pz 23 5.565880 1 Zn pz
72 -4.525237 1 Zn fxxz 77 -4.514766 1 Zn fyyz
79 -4.513402 1 Zn fzzz 17 3.371268 1 Zn pz
82 -2.952261 1 Zn fxxz 87 -2.956793 1 Zn fyyz
89 -2.957348 1 Zn fzzz 107 2.710385 1 Zn gxxxz
Vector 151 Occ=0.000000D+00 E= 1.546762D+01
MO Center= 1.8D-01, 1.6D-01, -1.3D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.214493 1 Zn py 22 10.415366 1 Zn py
71 -8.483290 1 Zn fxxy 76 -8.443474 1 Zn fyyy
78 -8.439611 1 Zn fyzz 16 6.306918 1 Zn py
81 -5.522611 1 Zn fxxy 86 -5.533321 1 Zn fyyy
88 -5.534878 1 Zn fyzz 19 4.375011 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.546907D+01
MO Center= 1.6D-01, 1.6D-01, 1.5D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.880355 1 Zn pz 23 10.983264 1 Zn pz
72 -8.944505 1 Zn fxxz 77 -8.906219 1 Zn fyyz
79 -8.902241 1 Zn fzzz 17 6.650799 1 Zn pz
82 -5.824029 1 Zn fxxz 87 -5.834091 1 Zn fyyz
89 -5.835702 1 Zn fzzz 20 4.613635 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556864D+01
MO Center= -3.0D-02, 1.6D-01, 6.9D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.068123 1 Zn px 21 12.084850 1 Zn px
73 -9.985227 1 Zn fxyy 75 -9.957754 1 Zn fxzz
70 -9.678158 1 Zn fxxx 15 7.203031 1 Zn px
80 -6.325737 1 Zn fxxx 83 -6.222626 1 Zn fxyy
85 -6.233912 1 Zn fxzz 18 4.897357 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558465D+01
MO Center= 3.9D-02, 1.6D-01, -4.9D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.214404 1 Zn gyyzz 48 -1.609450 1 Zn dxx
119 1.615342 1 Zn gzzzz 115 1.599177 1 Zn gyyyy
6 1.516274 1 Zn s 36 -1.401903 1 Zn dxx
41 1.377443 1 Zn dzz 39 1.363008 1 Zn dyy
35 -1.261919 1 Zn dzz 33 -1.253595 1 Zn dyy
Vector 155 Occ=0.000000D+00 E= 1.560454D+01
MO Center= 1.7D-02, 1.6D-01, 7.9D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.601932 1 Zn fyzz 78 -1.519972 1 Zn fyzz
66 -0.874760 1 Zn fyyy 88 0.600321 1 Zn fyzz
76 0.483459 1 Zn fyyy 86 -0.220759 1 Zn fyyy
71 -0.030815 1 Zn fxxy 13 0.029255 1 Zn py
Vector 156 Occ=0.000000D+00 E= 1.560454D+01
MO Center= 1.7D-02, 1.6D-01, 6.8D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.613105 1 Zn fyyz 77 -1.485605 1 Zn fyyz
69 -0.863588 1 Zn fzzz 87 0.628941 1 Zn fyyz
79 0.517827 1 Zn fzzz 89 -0.192139 1 Zn fzzz
72 0.030309 1 Zn fxxz 14 -0.028355 1 Zn pz
17 -0.026528 1 Zn pz 23 -0.025113 1 Zn pz
Vector 157 Occ=0.000000D+00 E= 1.561086D+01
MO Center= 1.8D-02, 1.6D-01, 7.4D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258584 1 Zn fxyz 74 -2.459350 1 Zn fxyz
84 1.015235 1 Zn fxyz 192 -0.026464 3 S dyz
Vector 158 Occ=0.000000D+00 E= 1.561086D+01
MO Center= 1.8D-02, 1.6D-01, 7.7D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.132619 1 Zn fxyy 65 -2.125617 1 Zn fxzz
75 1.341254 1 Zn fxzz 73 -1.117898 1 Zn fxyy
83 0.578346 1 Zn fxyy 85 -0.436810 1 Zn fxzz
12 -0.158702 1 Zn px 21 -0.136145 1 Zn px
70 0.109642 1 Zn fxxx 15 -0.081554 1 Zn px
Vector 159 Occ=0.000000D+00 E= 1.564482D+01
MO Center= 4.1D-02, 1.6D-01, 6.8D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.717832 1 Zn gxxyy 110 7.729180 1 Zn gxxzz
117 7.283544 1 Zn gyyzz 6 7.125939 1 Zn s
4 -4.776556 1 Zn s 30 -4.106436 1 Zn dxx
105 4.086477 1 Zn gxxxx 33 -3.797193 1 Zn dyy
35 -3.803293 1 Zn dzz 51 -3.702947 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566866D+01
MO Center= 1.6D-02, 1.6D-01, -2.9D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706742 1 Zn fxxy 71 -1.361975 1 Zn fxxy
81 0.864506 1 Zn fxxy 68 -0.679161 1 Zn fyzz
66 -0.655890 1 Zn fyyy 78 0.651384 1 Zn fyzz
76 0.637949 1 Zn fyyy 13 -0.331254 1 Zn py
22 -0.303760 1 Zn py 16 -0.152280 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.566880D+01
MO Center= 1.6D-02, 1.6D-01, 2.9D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.706836 1 Zn fxxz 72 -1.364715 1 Zn fxxz
82 0.863067 1 Zn fxxz 69 -0.667634 1 Zn fzzz
67 -0.644500 1 Zn fyyz 79 0.642361 1 Zn fzzz
77 0.629007 1 Zn fyyz 14 -0.327865 1 Zn pz
23 -0.300765 1 Zn pz 17 -0.150602 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.583937D+01
MO Center= 1.8D-02, 1.6D-01, -1.0D-11, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.996398 1 Zn px 70 -2.688548 1 Zn fxxx
21 2.341106 1 Zn px 83 -2.046994 1 Zn fxyy
85 -2.047925 1 Zn fxzz 15 1.888045 1 Zn px
63 -1.723072 1 Zn fxyy 65 -1.726455 1 Zn fxzz
18 1.293598 1 Zn px 60 0.989363 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.700839D+01
MO Center= -2.1D+00, 1.7D-01, 2.6D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.356195 2 S py 127 -1.192743 2 S py
137 -0.938663 2 S py 140 0.585384 2 S py
143 -0.411179 2 S py 134 0.251221 2 S py
167 -0.238694 3 S py 164 0.210946 3 S py
174 0.160738 3 S py 71 0.109269 1 Zn fxxy
Vector 164 Occ=0.000000D+00 E= 1.701479D+01
MO Center= -2.0D+00, 1.7D-01, -3.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.343462 2 S pz 128 -1.181462 2 S pz
138 -0.929805 2 S pz 141 0.579313 2 S pz
144 -0.405714 2 S pz 168 -0.302518 3 S pz
165 0.266959 3 S pz 135 0.246392 2 S pz
175 0.204986 3 S pz 178 -0.119233 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.706774D+01
MO Center= 2.0D+00, 1.5D-01, 4.6D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.344109 3 S pz 165 -1.181450 3 S pz
175 -0.933616 3 S pz 178 0.587264 3 S pz
181 -0.419851 3 S pz 131 0.304139 2 S pz
172 0.269764 3 S pz 128 -0.266432 2 S pz
138 -0.215437 2 S pz 72 0.162926 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707479D+01
MO Center= 2.1D+00, 1.5D-01, -1.3D-11, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.356539 3 S py 164 -1.192915 3 S py
174 -0.942477 3 S py 177 0.592126 3 S py
180 -0.422253 3 S py 171 0.269797 3 S py
130 0.240384 2 S py 127 -0.210390 2 S py
137 -0.171268 2 S py 71 0.157397 1 Zn fxxy
Vector 167 Occ=0.000000D+00 E= 1.724994D+01
MO Center= -6.3D-01, 1.6D-01, 2.5D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.124255 2 S px 24 1.047016 1 Zn px
169 -1.013561 3 S s 126 0.971974 2 S px
12 -0.885298 1 Zn px 136 0.870512 2 S px
132 0.847066 2 S s 166 -0.837088 3 S px
139 -0.736362 2 S px 163 0.725798 3 S px
Vector 168 Occ=0.000000D+00 E= 1.744150D+01
MO Center= 6.1D-01, 1.6D-01, 2.3D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.562201 3 S s 125 1.430764 2 S s
166 -1.137449 3 S px 54 -0.988317 1 Zn dxx
176 -0.979297 3 S px 163 0.973005 3 S px
173 0.939595 3 S px 129 0.851103 2 S px
139 0.764972 2 S px 7 -0.733904 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.934761D+01
MO Center= 1.7D-02, 1.6D-01, 1.7D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.701654 1 Zn gyyzz 117 -3.088188 1 Zn gyyzz
100 -1.046064 1 Zn gyyyy 104 -0.852507 1 Zn gzzzz
93 0.587252 1 Zn gxxyy 95 -0.575966 1 Zn gxxzz
115 0.576599 1 Zn gyyyy 119 0.471646 1 Zn gzzzz
110 0.328674 1 Zn gxxzz 108 -0.304805 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934761D+01
MO Center= 1.7D-02, 1.6D-01, 1.7D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.993547 1 Zn gyyyz 103 -3.606819 1 Zn gyzzz
116 -2.173103 1 Zn gyyyz 118 1.963407 1 Zn gyzzz
94 -1.162061 1 Zn gxxyz 109 0.632850 1 Zn gxxyz
97 0.061327 1 Zn gxyyz 112 -0.033376 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.934913D+01
MO Center= 1.7D-02, 1.6D-01, 1.9D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.992914 1 Zn gxyzz 113 -4.351039 1 Zn gxyzz
96 -2.842228 1 Zn gxyyy 111 1.546093 1 Zn gxyyy
91 0.178762 1 Zn gxxxy 106 -0.098342 1 Zn gxxxy
93 -0.042197 1 Zn gxxyy 95 0.037456 1 Zn gxxzz
102 -0.033682 1 Zn gyyzz
Vector 172 Occ=0.000000D+00 E= 1.934913D+01
MO Center= 1.7D-02, 1.6D-01, 1.9D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.251592 1 Zn gxyyz 112 -4.490243 1 Zn gxyyz
99 -2.584930 1 Zn gxzzz 114 1.407640 1 Zn gxzzz
92 -0.166379 1 Zn gxxxz 107 0.091543 1 Zn gxxxz
94 0.079399 1 Zn gxxyz 109 -0.043220 1 Zn gxxyz
101 -0.036062 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, -2.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.339931 1 Zn gxxyy 95 -4.277742 1 Zn gxxzz
108 -2.364978 1 Zn gxxyy 110 2.325874 1 Zn gxxzz
104 0.841886 1 Zn gzzzz 102 -0.778005 1 Zn gyyzz
100 -0.593793 1 Zn gyyyy 119 -0.459571 1 Zn gzzzz
117 0.420205 1 Zn gyyzz 115 0.321307 1 Zn gyyyy
Vector 174 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, -2.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.618132 1 Zn gxxyz 109 -4.691104 1 Zn gxxyz
103 -1.948287 1 Zn gyzzz 118 1.059872 1 Zn gyzzz
101 -0.923229 1 Zn gyyyz 116 0.501969 1 Zn gyyyz
97 -0.092649 1 Zn gxyyz 112 0.050422 1 Zn gxyyz
92 0.038041 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935805D+01
MO Center= 1.7D-02, 1.6D-01, 1.8D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.102665 1 Zn gxxxy 98 -3.419995 1 Zn gxyzz
96 -2.947147 1 Zn gxyyy 106 -2.252634 1 Zn gxxxy
113 1.848523 1 Zn gxyzz 111 1.591073 1 Zn gxyyy
93 -0.093095 1 Zn gxxyy 108 0.050536 1 Zn gxxyy
37 -0.037359 1 Zn dxy 189 -0.035202 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.935874D+01
MO Center= 1.7D-02, 1.6D-01, -2.1D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.103458 1 Zn gxxxz 99 -3.176250 1 Zn gxzzz
97 -2.736134 1 Zn gxyyz 107 -2.253062 1 Zn gxxxz
114 1.716101 1 Zn gxzzz 112 1.476466 1 Zn gxyyz
94 -0.078283 1 Zn gxxyz 109 0.042753 1 Zn gxxyz
38 -0.037204 1 Zn dxz 190 -0.035192 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941123D+01
MO Center= 1.7D-02, 1.6D-01, 1.1D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.894607 1 Zn gxxzz 93 3.822119 1 Zn gxxyy
110 -2.182276 1 Zn gxxzz 108 -2.142658 1 Zn gxxyy
90 -1.324127 1 Zn gxxxx 102 -0.990236 1 Zn gyyzz
105 0.755282 1 Zn gxxxx 104 -0.502140 1 Zn gzzzz
48 0.497560 1 Zn dxx 100 -0.489945 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488808D+01
MO Center= 1.7D-02, 1.6D-01, 1.1D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073226 1 Zn py 71 -4.078359 1 Zn fxxy
76 -4.082903 1 Zn fyyy 78 -4.082931 1 Zn fyzz
61 -3.744927 1 Zn fxxy 66 -3.743199 1 Zn fyyy
68 -3.743201 1 Zn fyzz 22 2.948156 1 Zn py
10 1.761055 1 Zn py 16 1.751412 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.488918D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073813 1 Zn pz 72 -4.078755 1 Zn fxxz
77 -4.083300 1 Zn fyyz 79 -4.083284 1 Zn fzzz
62 -3.744957 1 Zn fxxz 67 -3.743246 1 Zn fyyz
69 -3.743264 1 Zn fzzz 23 2.948595 1 Zn pz
11 1.761101 1 Zn pz 17 1.751679 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502885D+01
MO Center= 1.8D-02, 1.6D-01, -1.2D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.260256 1 Zn px 70 -4.233114 1 Zn fxxx
73 -4.185651 1 Zn fxyy 75 -4.185678 1 Zn fxzz
60 -3.752634 1 Zn fxxx 63 -3.768068 1 Zn fxyy
65 -3.768053 1 Zn fxzz 21 3.085259 1 Zn px
15 1.865546 1 Zn px 9 1.775707 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134604D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.357782 1 Zn dyy 47 -11.232652 1 Zn dzz
33 -8.642089 1 Zn dyy 35 8.541934 1 Zn dzz
95 -7.333832 1 Zn gxxzz 100 7.337654 1 Zn gyyyy
93 7.258999 1 Zn gxxyy 104 -7.255289 1 Zn gzzzz
110 -5.425235 1 Zn gxxzz 115 5.430843 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134605D+01
MO Center= 1.7D-02, 1.6D-01, 7.4D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591452 1 Zn dyz 34 -17.184798 1 Zn dyz
94 14.593487 1 Zn gxxyz 101 14.593580 1 Zn gyyyz
103 14.593622 1 Zn gyzzz 109 10.798957 1 Zn gxxyz
116 10.798885 1 Zn gyyyz 118 10.798852 1 Zn gyzzz
40 -9.562489 1 Zn dyz 52 0.297472 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136482D+01
MO Center= 1.7D-02, 1.6D-01, 1.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581897 1 Zn dxy 31 -17.237852 1 Zn dxy
91 14.593013 1 Zn gxxxy 96 14.595891 1 Zn gxyyy
98 14.595964 1 Zn gxyzz 106 10.828400 1 Zn gxxxy
111 10.824429 1 Zn gxyyy 113 10.824375 1 Zn gxyzz
37 -9.515997 1 Zn dxy 49 0.348064 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136510D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582575 1 Zn dxz 32 -17.238291 1 Zn dxz
92 14.593469 1 Zn gxxxz 97 14.596318 1 Zn gxyyz
99 14.596391 1 Zn gxzzz 107 10.828653 1 Zn gxxxz
112 10.824702 1 Zn gxyyz 114 10.824648 1 Zn gxzzz
38 -9.516357 1 Zn dxz 50 0.348041 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140531D+01
MO Center= 1.7D-02, 1.6D-01, 3.1D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027407 1 Zn dxx 30 -10.009859 1 Zn dxx
102 -8.469320 1 Zn gyyzz 90 8.406434 1 Zn gxxxx
47 -6.610478 1 Zn dzz 45 -6.395796 1 Zn dyy
117 -6.347116 1 Zn gyyzz 105 6.268389 1 Zn gxxxx
36 -5.434342 1 Zn dxx 35 5.133252 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674057D+01
MO Center= 1.7D-02, 1.6D-01, 6.1D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978132 1 Zn gxxyy 110 27.979227 1 Zn gxxzz
117 27.972860 1 Zn gyyzz 30 -21.148325 1 Zn dxx
33 -21.147934 1 Zn dyy 35 -21.149667 1 Zn dzz
93 20.627884 1 Zn gxxyy 95 20.629342 1 Zn gxxzz
102 20.624412 1 Zn gyyzz 6 17.223459 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430595D+01
MO Center= 1.7D-02, 1.6D-01, 9.5D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955936 1 Zn s 30 -26.473458 1 Zn dxx
33 -26.404186 1 Zn dyy 35 -26.404209 1 Zn dzz
108 25.679495 1 Zn gxxyy 110 25.679532 1 Zn gxxzz
117 25.652181 1 Zn gyyzz 3 20.813581 1 Zn s
6 20.207298 1 Zn s 5 -15.779188 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942634D+02
MO Center= -1.5D+00, 1.7D-01, -2.8D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.775620 2 S s 122 -1.582733 2 S s
120 -1.415010 2 S s 124 1.064336 2 S s
125 0.857748 2 S s 158 -0.804796 3 S s
123 0.779578 2 S s 159 0.716395 3 S s
157 0.641476 3 S s 145 -0.535806 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943407D+02
MO Center= 1.4D+00, 1.5D-01, 1.9D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.776013 3 S s 159 -1.584819 3 S s
157 -1.415085 3 S s 162 1.072039 3 S s
161 1.051498 3 S s 121 0.805414 2 S s
160 0.769133 3 S s 122 -0.719668 2 S s
120 -0.641610 2 S s 125 0.637115 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475183D+02
MO Center= 1.7D-02, 1.6D-01, -6.5D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913746D+01
MO Center= -2.2D+00, 1.7D-01, 1.8D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654159 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910704D+01
MO Center= 2.2D+00, 1.5D-01, 7.8D-15, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654163 3 S s 157 0.410920 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246545D+01
MO Center= 1.7D-02, 1.6D-01, -2.2D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986481 1 Zn s 3 -0.045023 1 Zn s
4 0.033533 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744350D+01
MO Center= 1.7D-02, 1.6D-01, 2.5D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998880 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744273D+01
MO Center= 1.7D-02, 1.6D-01, -2.3D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998887 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744119D+01
MO Center= 1.7D-02, 1.6D-01, 2.8D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998855 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.218711D+00
MO Center= -2.2D+00, 1.7D-01, 1.1D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590851 2 S s 122 0.520973 2 S s
121 -0.320536 2 S s 120 -0.119600 2 S s
124 0.026667 2 S s
Vector 9 Occ=1.000000D+00 E=-8.188289D+00
MO Center= 2.2D+00, 1.5D-01, -7.2D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589594 3 S s 159 0.521818 3 S s
158 -0.320638 3 S s 157 -0.119630 3 S s
161 0.026834 3 S s
Vector 10 Occ=1.000000D+00 E=-6.176862D+00
MO Center= -2.2D+00, 1.7D-01, 4.2D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707346 2 S px 126 0.378184 2 S px
136 0.060151 2 S px
Vector 11 Occ=1.000000D+00 E=-6.175549D+00
MO Center= -2.2D+00, 1.7D-01, -8.0D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.708019 2 S py 127 0.377471 2 S py
137 0.059291 2 S py
Vector 12 Occ=1.000000D+00 E=-6.174095D+00
MO Center= -2.2D+00, 1.7D-01, 3.1D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707913 2 S pz 128 0.377807 2 S pz
138 0.058912 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.158831D+00
MO Center= 2.2D+00, 1.5D-01, -2.4D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707005 3 S py 164 0.378305 3 S py
174 0.059796 3 S py
Vector 14 Occ=1.000000D+00 E=-6.145797D+00
MO Center= 2.2D+00, 1.5D-01, -1.1D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707098 3 S px 163 0.378275 3 S px
173 0.060482 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141085D+00
MO Center= 2.2D+00, 1.5D-01, 1.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707591 3 S pz 165 0.378179 3 S pz
175 0.058829 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.098651D+00
MO Center= 1.6D-02, 1.6D-01, -5.0D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621993 1 Zn s 4 0.314984 1 Zn s
5 -0.145997 1 Zn s 30 0.145823 1 Zn dxx
33 0.146255 1 Zn dyy 35 0.145720 1 Zn dzz
6 0.087477 1 Zn s 48 0.069400 1 Zn dxx
51 0.069082 1 Zn dyy 53 0.069095 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.490915D+00
MO Center= 1.7D-02, 1.6D-01, 3.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984682 1 Zn py 19 -0.026564 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.488858D+00
MO Center= 1.7D-02, 1.6D-01, -3.4D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984794 1 Zn pz 20 -0.026582 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.487140D+00
MO Center= 1.8D-02, 1.6D-01, -1.3D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985570 1 Zn px 18 -0.028056 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.249365D-01
MO Center= 1.5D+00, 1.5D-01, 4.3D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.637391 3 S s 160 -0.328182 3 S s
162 0.275734 3 S s 30 0.226453 1 Zn dxx
159 -0.202602 3 S s 124 0.194524 2 S s
35 -0.105717 1 Zn dzz 33 -0.104641 1 Zn dyy
123 -0.102273 2 S s 125 0.099534 2 S s
Vector 21 Occ=1.000000D+00 E=-8.952804D-01
MO Center= -1.5D+00, 1.7D-01, 3.5D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.631697 2 S s 123 -0.326672 2 S s
125 0.281713 2 S s 161 -0.254385 3 S s
122 -0.208456 2 S s 160 0.128511 3 S s
30 0.123243 1 Zn dxx 121 0.095848 2 S s
162 -0.090669 3 S s 159 0.079876 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703194D-01
MO Center= 2.4D-02, 1.6D-01, -4.9D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631740 1 Zn dxy 49 0.226232 1 Zn dxy
177 0.043123 3 S py 43 0.033912 1 Zn dxy
140 -0.025703 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684863D-01
MO Center= 1.6D-02, 1.6D-01, 5.8D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.869102 1 Zn dyy 35 -0.782304 1 Zn dzz
51 0.109393 1 Zn dyy 53 -0.095364 1 Zn dzz
30 -0.082255 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684306D-01
MO Center= 1.7D-02, 1.6D-01, -1.5D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658621 1 Zn dyz 52 0.205659 1 Zn dyz
46 0.035560 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665252D-01
MO Center= 1.7D-02, 1.6D-01, 4.4D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632926 1 Zn dxz 50 0.226951 1 Zn dxz
44 0.034021 1 Zn dxz 178 0.033198 3 S pz
141 -0.030386 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620919D-01
MO Center= -9.5D-03, 1.6D-01, -3.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875864 1 Zn dxx 35 -0.533550 1 Zn dzz
33 -0.379005 1 Zn dyy 124 -0.175971 2 S s
161 -0.163282 3 S s 48 0.105972 1 Zn dxx
123 0.086065 2 S s 53 -0.082435 1 Zn dzz
160 0.077946 3 S s 176 -0.065568 3 S px
Vector 27 Occ=1.000000D+00 E=-5.739237D-01
MO Center= -3.2D-01, 1.6D-01, 1.1D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356380 1 Zn s 139 -0.322769 2 S px
176 0.260903 3 S px 3 0.176528 1 Zn s
125 0.170820 2 S s 136 -0.170511 2 S px
35 -0.158887 1 Zn dzz 162 0.156848 3 S s
33 -0.151731 1 Zn dyy 30 0.134208 1 Zn dxx
Vector 28 Occ=1.000000D+00 E=-5.294865D-01
MO Center= 2.8D-01, 1.6D-01, 1.7D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.419151 3 S px 139 0.365671 2 S px
173 0.209569 3 S px 136 0.189896 2 S px
142 0.152649 2 S px 179 0.149322 3 S px
166 -0.144887 3 S px 162 0.130651 3 S s
15 -0.129488 1 Zn px 129 -0.128912 2 S px
Vector 29 Occ=1.000000D+00 E=-5.268193D-01
MO Center= 2.0D+00, 1.5D-01, -2.2D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616162 3 S py 174 0.296435 3 S py
180 0.262537 3 S py 167 -0.203030 3 S py
31 -0.186354 1 Zn dxy 164 -0.106831 3 S py
171 -0.079789 3 S py 189 -0.058874 3 S dxy
16 0.051494 1 Zn py 19 0.046353 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669084D-01
MO Center= 5.2D-01, 1.6D-01, 7.1D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452728 3 S pz 141 0.337126 2 S pz
181 0.242605 3 S pz 175 0.218393 3 S pz
144 0.197781 2 S pz 138 0.164076 2 S pz
168 -0.150997 3 S pz 131 -0.113406 2 S pz
17 0.095797 1 Zn pz 20 0.084873 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248666D-01
MO Center= -5.4D-01, 1.6D-01, 4.2D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.467115 2 S pz 178 -0.368690 3 S pz
32 0.256750 1 Zn dxz 144 0.255974 2 S pz
138 0.228166 2 S pz 181 -0.183595 3 S pz
175 -0.178730 3 S pz 131 -0.156516 2 S pz
168 0.122644 3 S pz 128 -0.083023 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.101174D-01
MO Center= -2.0D+00, 1.7D-01, -3.8D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563877 2 S py 143 0.334559 2 S py
137 0.274072 2 S py 130 -0.189702 2 S py
31 0.185478 1 Zn dxy 127 -0.100714 2 S py
134 -0.085195 2 S py 16 0.068923 1 Zn py
177 -0.067362 3 S py 19 0.060503 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593391D-01
MO Center= -4.4D-02, 1.5D-01, -2.6D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484352 1 Zn s 7 -0.363560 1 Zn s
139 0.325983 2 S px 176 -0.320435 3 S px
30 -0.290682 1 Zn dxx 142 0.240442 2 S px
124 0.214208 2 S s 179 -0.206762 3 S px
161 0.203189 3 S s 136 0.157888 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115968D-01
MO Center= -4.3D-02, 1.6D-01, 2.1D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587159 1 Zn py 16 0.397338 1 Zn py
19 0.332851 1 Zn py 140 -0.212583 2 S py
143 -0.206657 2 S py 177 -0.186989 3 S py
180 -0.163469 3 S py 189 -0.145430 3 S dxy
152 0.126983 2 S dxy 137 -0.099798 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055727D-01
MO Center= -3.2D-02, 1.6D-01, -1.9D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601180 1 Zn pz 17 0.392483 1 Zn pz
20 0.329108 1 Zn pz 144 -0.212790 2 S pz
141 -0.208911 2 S pz 178 -0.207844 3 S pz
181 -0.188359 3 S pz 153 0.134005 2 S dxz
190 -0.122388 3 S dxz 138 -0.098344 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264979D-01
MO Center= -8.8D-01, 1.6D-01, -1.4D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.101008 2 S s 7 -0.976677 1 Zn s
8 0.888298 1 Zn s 4 0.604998 1 Zn s
169 0.558960 3 S s 133 0.349165 2 S px
142 0.292587 2 S px 5 0.235921 1 Zn s
179 -0.236435 3 S px 170 -0.228897 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164242D-01
MO Center= 5.1D-01, 1.5D-01, -1.6D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.571855 1 Zn px 169 0.565764 3 S s
162 -0.347805 3 S s 125 0.269759 2 S s
132 -0.252649 2 S s 8 0.250063 1 Zn s
161 -0.244279 3 S s 24 0.237950 1 Zn px
124 0.216058 2 S s 7 -0.213062 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.918414D-02
MO Center= -1.6D-01, 1.6D-01, -1.2D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828632 1 Zn py 134 0.372403 2 S py
25 -0.303091 1 Zn py 171 0.252118 3 S py
16 -0.194304 1 Zn py 19 -0.160879 1 Zn py
189 0.121655 3 S dxy 152 -0.109390 2 S dxy
140 -0.102668 2 S py 177 -0.083598 3 S py
Vector 39 Occ=0.000000D+00 E=-8.851380D-02
MO Center= -4.4D-01, 1.6D-01, 2.5D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841599 1 Zn pz 135 0.423675 2 S pz
26 -0.308827 1 Zn pz 17 -0.191359 1 Zn pz
172 0.184938 3 S pz 20 -0.158628 1 Zn pz
153 -0.118506 2 S dxz 141 -0.106396 2 S pz
190 0.095691 3 S dxz 178 -0.072106 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.147734D-02
MO Center= -9.8D-01, 1.6D-01, -3.0D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.595731 2 S px 132 0.972639 2 S s
169 -0.929748 3 S s 24 0.762760 1 Zn px
170 -0.602464 3 S px 179 0.444836 3 S px
7 0.402791 1 Zn s 8 -0.381315 1 Zn s
59 -0.372404 1 Zn dzz 57 -0.348093 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813142D-02
MO Center= 5.6D-02, 1.6D-01, -1.7D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.217939 2 S py 171 -1.094571 3 S py
143 -0.375393 2 S py 180 0.283232 3 S py
55 0.199484 1 Zn dxy 140 -0.156869 2 S py
177 0.144451 3 S py 189 -0.102137 3 S dxy
137 -0.088135 2 S py 174 0.081770 3 S py
Vector 42 Occ=0.000000D+00 E=-5.607809D-02
MO Center= 1.0D-01, 1.6D-01, 6.4D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.302130 2 S pz 172 -1.037602 3 S pz
144 -0.398699 2 S pz 181 0.321299 3 S pz
29 -0.222996 1 Zn pz 56 0.185834 1 Zn dxz
141 -0.153112 2 S pz 178 0.140908 3 S pz
138 -0.088580 2 S pz 190 -0.082796 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.505668D-02
MO Center= 1.1D+00, 1.6D-01, -4.5D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.328416 2 S s 169 -5.177966 3 S s
24 4.402883 1 Zn px 170 2.493921 3 S px
133 2.101384 2 S px 142 0.643264 2 S px
27 0.500502 1 Zn px 179 0.421842 3 S px
15 0.365185 1 Zn px 59 0.209607 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984910D-02
MO Center= 5.1D-02, 1.6D-01, 2.3D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697275 1 Zn dyz 192 0.260557 3 S dyz
155 0.216410 2 S dyz 52 -0.164282 1 Zn dyz
40 -0.146308 1 Zn dyz 34 -0.121630 1 Zn dyz
186 0.066076 3 S dyz 149 0.054442 2 S dyz
116 -0.053987 1 Zn gyyyz 118 -0.054018 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947847D-02
MO Center= 5.1D-02, 1.6D-01, 1.8D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.176072 2 S s 59 -0.986007 1 Zn dzz
7 0.914725 1 Zn s 24 0.696487 1 Zn px
8 -0.682921 1 Zn s 57 0.658769 1 Zn dyy
169 -0.601374 3 S s 170 0.518203 3 S px
54 -0.295994 1 Zn dxx 133 0.234881 2 S px
Vector 46 Occ=0.000000D+00 E=-3.315171D-02
MO Center= -3.8D-01, 1.5D-01, -2.9D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.128884 1 Zn s 8 -3.531344 1 Zn s
54 -1.616152 1 Zn dxx 132 1.591344 2 S s
169 1.423064 3 S s 57 -1.249094 1 Zn dyy
59 -0.914963 1 Zn dzz 142 0.794466 2 S px
179 -0.727363 3 S px 133 -0.568969 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944896D-02
MO Center= 7.7D-02, 1.6D-01, 4.8D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.831983 3 S py 134 1.781108 2 S py
28 -1.641948 1 Zn py 25 -0.557752 1 Zn py
180 -0.499195 3 S py 143 -0.492234 2 S py
189 0.126639 3 S dxy 177 -0.117125 3 S py
152 -0.115940 2 S dxy 140 -0.113269 2 S py
Vector 48 Occ=0.000000D+00 E=-1.898563D-02
MO Center= 3.8D-01, 1.6D-01, 3.3D-07, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366394 1 Zn px 169 -2.356668 3 S s
132 2.036891 2 S s 125 -0.986738 2 S s
162 0.785250 3 S s 170 -0.615251 3 S px
7 -0.531755 1 Zn s 133 -0.389516 2 S px
8 0.368412 1 Zn s 179 0.267574 3 S px
Vector 49 Occ=0.000000D+00 E=-1.793569D-02
MO Center= 2.7D-01, 1.5D-01, -7.0D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.981069 3 S pz 135 1.690874 2 S pz
29 -1.633944 1 Zn pz 181 -0.620189 3 S pz
26 -0.556804 1 Zn pz 144 -0.436653 2 S pz
178 -0.122579 3 S pz 153 -0.120669 2 S dxz
190 0.106997 3 S dxz 141 -0.102487 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.148003D-04
MO Center= 3.7D-02, 1.5D-01, -3.6D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317547 1 Zn dxy 180 -0.866394 3 S py
143 0.853324 2 S py 189 -0.425666 3 S dxy
152 -0.367788 2 S dxy 171 0.337083 3 S py
134 -0.291449 2 S py 31 -0.201905 1 Zn dxy
183 -0.145189 3 S dxy 146 -0.129484 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.896010D-03
MO Center= 3.1D-02, 1.6D-01, 4.9D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.368004 1 Zn dxz 181 -0.889061 3 S pz
144 0.879918 2 S pz 153 -0.397008 2 S dxz
135 -0.380553 2 S pz 190 -0.364702 3 S dxz
172 0.244554 3 S pz 32 -0.195696 1 Zn dxz
147 -0.136313 2 S dxz 184 -0.131622 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.193654D-02
MO Center= -2.0D-01, 1.4D-01, -1.6D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.538218 1 Zn s 169 -9.330098 3 S s
132 -7.777278 2 S s 133 -3.971570 2 S px
170 3.786603 3 S px 8 -1.729464 1 Zn s
59 -1.020895 1 Zn dzz 57 -0.997340 1 Zn dyy
179 0.648358 3 S px 24 0.553009 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.856263D-02
MO Center= 3.5D-01, 1.6D-01, -8.8D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.112958 2 S s 24 5.902468 1 Zn px
169 -4.582422 3 S s 7 -3.340877 1 Zn s
142 1.910572 2 S px 179 1.798442 3 S px
27 1.500227 1 Zn px 162 -1.041921 3 S s
125 1.028033 2 S s 15 1.010953 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.640063D-02
MO Center= 4.8D-02, 1.7D-01, 7.5D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679987 1 Zn py 16 -0.906716 1 Zn py
19 -0.739077 1 Zn py 134 -0.702535 2 S py
171 -0.699384 3 S py 28 -0.625359 1 Zn py
13 -0.303386 1 Zn py 88 0.276545 1 Zn fyzz
86 0.274427 1 Zn fyyy 81 0.233374 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.843517D-02
MO Center= 3.1D-02, 1.6D-01, -6.3D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680443 1 Zn pz 17 -0.912850 1 Zn pz
20 -0.744097 1 Zn pz 172 -0.722488 3 S pz
135 -0.690850 2 S pz 29 -0.620350 1 Zn pz
14 -0.304983 1 Zn pz 89 0.277305 1 Zn fzzz
87 0.275184 1 Zn fyyz 82 0.236133 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.750079D-02
MO Center= -7.3D-01, 1.6D-01, -2.0D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.228358 1 Zn px 169 -15.847948 3 S s
132 14.401777 2 S s 133 5.396358 2 S px
170 5.256596 3 S px 7 2.415859 1 Zn s
18 -0.970869 1 Zn px 179 0.767544 3 S px
162 -0.740628 3 S s 27 0.733000 1 Zn px
Vector 57 Occ=0.000000D+00 E= 9.760172D-02
MO Center= 8.0D-01, 1.6D-01, -2.9D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.747485 3 S s 7 3.647065 1 Zn s
24 -3.349599 1 Zn px 170 -2.748561 3 S px
162 -2.629427 3 S s 125 -2.591701 2 S s
132 -2.588118 2 S s 59 -2.531215 1 Zn dzz
57 -2.477253 1 Zn dyy 142 -2.309774 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679946D-01
MO Center= 5.6D-01, 1.6D-01, 1.8D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.318001 3 S py 171 -1.893715 3 S py
143 -1.762089 2 S py 134 1.285506 2 S py
177 -0.709812 3 S py 140 0.595945 2 S py
189 0.247331 3 S dxy 49 -0.163280 1 Zn dxy
28 0.140977 1 Zn py 174 -0.110771 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747564D-01
MO Center= -7.8D-01, 1.6D-01, -2.9D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.425415 2 S pz 135 -1.956117 2 S pz
181 -1.638065 3 S pz 172 1.169478 3 S pz
141 -0.777338 2 S pz 178 0.548407 3 S pz
153 -0.232851 2 S dxz 29 0.182332 1 Zn pz
50 0.164964 1 Zn dxz 138 -0.115568 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761428D-01
MO Center= -1.8D-01, 1.6D-01, 2.8D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.913086 1 Zn s 54 -7.427422 1 Zn dxx
59 -3.625685 1 Zn dzz 57 -3.548814 1 Zn dyy
142 3.508546 2 S px 179 -3.079095 3 S px
8 -2.836758 1 Zn s 162 2.788934 3 S s
125 2.702294 2 S s 132 2.533533 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775724D-01
MO Center= 7.9D-01, 1.5D-01, -2.7D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.289020 3 S dyz 155 -0.845942 2 S dyz
186 0.285261 3 S dyz 58 -0.203814 1 Zn dyz
149 -0.182800 2 S dyz 84 0.161619 1 Zn fxyz
52 0.025858 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.796163D-01
MO Center= 5.6D-01, 1.6D-01, 5.3D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.033551 1 Zn s 54 -2.913026 1 Zn dxx
57 -1.809839 1 Zn dyy 59 -1.633833 1 Zn dzz
142 1.300370 2 S px 8 -1.200211 1 Zn s
162 0.914994 3 S s 125 0.905039 2 S s
179 -0.792228 3 S px 133 -0.690008 2 S px
Vector 63 Occ=0.000000D+00 E= 1.932971D-01
MO Center= -5.7D-01, 1.5D-01, -3.9D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.274878 2 S py 134 2.204976 2 S py
171 1.779996 3 S py 180 -1.633698 3 S py
28 -0.915070 1 Zn py 140 0.664395 2 S py
152 0.614781 2 S dxy 189 -0.598694 3 S dxy
177 0.451772 3 S py 25 -0.231614 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.025208D-01
MO Center= 7.3D-01, 1.6D-01, 2.3D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.398106 3 S pz 172 2.298710 3 S pz
135 1.707883 2 S pz 144 -1.604617 2 S pz
29 -0.909533 1 Zn pz 178 0.695497 3 S pz
190 -0.582474 3 S dxz 153 0.552531 2 S dxz
141 0.460367 2 S pz 26 -0.232307 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262164D-01
MO Center= -8.5D-01, 1.6D-01, 8.6D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.291366 2 S dyz 192 0.835625 3 S dyz
58 -0.724903 1 Zn dyz 149 0.289273 2 S dyz
186 0.191642 3 S dyz 52 0.071708 1 Zn dyz
40 0.052638 1 Zn dyz 84 -0.031162 1 Zn fxyz
109 0.027675 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.270677D-01
MO Center= -8.2D-01, 1.6D-01, -1.2D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.130308 3 S s 7 -0.857580 1 Zn s
24 -0.779100 1 Zn px 156 0.644495 2 S dzz
154 -0.638163 2 S dyy 57 0.520492 1 Zn dyy
132 -0.461954 2 S s 179 -0.446931 3 S px
191 -0.422241 3 S dyy 193 0.411514 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409691D-01
MO Center= 4.5D-01, 1.5D-01, 1.2D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.560549 1 Zn px 169 -14.187897 3 S s
132 12.298205 2 S s 179 4.251254 3 S px
142 3.510614 2 S px 162 -1.775574 3 S s
27 1.673335 1 Zn px 170 1.533442 3 S px
133 1.337383 2 S px 125 1.026562 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621682D-01
MO Center= 5.7D-02, 1.6D-01, -1.3D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.593786 3 S py 143 1.430968 2 S py
171 -1.220574 3 S py 134 -1.151742 2 S py
189 -0.934252 3 S dxy 152 0.881189 2 S dxy
16 -0.477798 1 Zn py 28 0.449024 1 Zn py
140 -0.421248 2 S py 177 -0.412897 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745419D-01
MO Center= -1.2D-01, 1.6D-01, 3.1D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.470142 2 S pz 181 1.358422 3 S pz
172 -1.096190 3 S pz 135 -1.081555 2 S pz
153 1.001554 2 S dxz 190 -0.869955 3 S dxz
17 -0.467621 1 Zn pz 178 -0.410328 3 S pz
29 0.406939 1 Zn pz 141 -0.383762 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864612D-01
MO Center= -3.0D-01, 1.6D-01, -1.7D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.442465 1 Zn s 169 -8.651765 3 S s
132 -6.302309 2 S s 170 3.534470 3 S px
125 3.439521 2 S s 59 -2.740251 1 Zn dzz
57 -2.714498 1 Zn dyy 133 -2.453472 2 S px
24 2.049025 1 Zn px 124 -1.295154 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016614D-01
MO Center= 2.3D-01, 1.5D-01, -1.9D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.212924 1 Zn px 132 7.574800 2 S s
162 -6.482742 3 S s 125 5.975700 2 S s
169 -4.599573 3 S s 7 -3.841925 1 Zn s
133 2.737381 2 S px 161 1.929734 3 S s
124 -1.543341 2 S s 188 1.538328 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682008D-01
MO Center= -9.5D-02, 1.6D-01, 3.3D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.700059 1 Zn dxy 180 -1.674392 3 S py
143 1.626761 2 S py 49 -1.256905 1 Zn dxy
152 1.014398 2 S dxy 189 0.917160 3 S dxy
31 0.577365 1 Zn dxy 171 0.527320 3 S py
134 -0.519002 2 S py 37 -0.340902 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778832D-01
MO Center= 2.0D-01, 1.6D-01, -3.0D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680521 1 Zn dxz 181 -1.725602 3 S pz
144 1.531128 2 S pz 50 -1.297146 1 Zn dxz
190 1.021161 3 S dxz 153 0.900612 2 S dxz
32 0.599301 1 Zn dxz 172 0.558750 3 S pz
135 -0.463207 2 S pz 38 -0.347073 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966525D-01
MO Center= 1.7D-02, 1.6D-01, -5.3D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.781852 1 Zn dxx 4 2.595468 1 Zn s
5 2.495261 1 Zn s 169 -2.041355 3 S s
59 1.806179 1 Zn dzz 57 1.793485 1 Zn dyy
132 -1.638774 2 S s 170 1.242113 3 S px
133 -1.069830 2 S px 162 -0.910280 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002352D-01
MO Center= 1.6D-02, 1.6D-01, 1.1D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710173 1 Zn dyz 58 -1.551029 1 Zn dyz
34 -1.364303 1 Zn dyz 40 0.659609 1 Zn dyz
109 0.275801 1 Zn gxxyz 116 0.275309 1 Zn gyyyz
118 0.274990 1 Zn gyzzz 46 -0.218784 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025141 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.003628D-01
MO Center= 1.6D-02, 1.6D-01, -2.1D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.367459 1 Zn dyy 53 -1.342283 1 Zn dzz
57 -0.828376 1 Zn dyy 59 0.722818 1 Zn dzz
35 0.701971 1 Zn dzz 33 -0.661976 1 Zn dyy
41 -0.340926 1 Zn dzz 39 0.318509 1 Zn dyy
162 -0.197175 3 S s 108 0.144561 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.435739D-01
MO Center= -4.3D-01, 1.6D-01, -1.2D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.547707 2 S s 162 12.594606 3 S s
54 -7.968553 1 Zn dxx 4 6.780716 1 Zn s
5 5.354735 1 Zn s 142 4.376246 2 S px
179 -3.629348 3 S px 124 -2.714778 2 S s
59 2.698369 1 Zn dzz 57 2.681833 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.640070D-01
MO Center= 3.6D-01, 1.5D-01, -4.7D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.069352 3 S s 125 -4.540012 2 S s
179 -3.318817 3 S px 15 -3.069558 1 Zn px
142 -2.554464 2 S px 18 -2.370859 1 Zn px
24 -1.882470 1 Zn px 4 1.753551 1 Zn s
161 -1.705116 3 S s 5 1.662614 1 Zn s
Vector 79 Occ=0.000000D+00 E= 6.055302D-01
MO Center= 9.7D-03, 1.6D-01, 3.4D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792252 1 Zn dxy 31 -1.293918 1 Zn dxy
55 -1.225160 1 Zn dxy 189 0.749010 3 S dxy
152 0.709780 2 S dxy 37 0.622432 1 Zn dxy
111 0.260695 1 Zn gxyyy 113 0.260260 1 Zn gxyzz
106 0.249726 1 Zn gxxxy 171 0.240461 3 S py
Vector 80 Occ=0.000000D+00 E= 6.139715D-01
MO Center= 4.6D-02, 1.6D-01, -2.8D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.770502 1 Zn dxz 32 -1.280200 1 Zn dxz
56 -1.179577 1 Zn dxz 190 0.789692 3 S dxz
153 0.703897 2 S dxz 38 0.613716 1 Zn dxz
112 0.257760 1 Zn gxyyz 114 0.257322 1 Zn gxzzz
107 0.246255 1 Zn gxxxz 172 0.240993 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.248472D-01
MO Center= 1.2D-01, 1.6D-01, -1.7D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.689118 1 Zn s 54 -12.593270 1 Zn dxx
162 8.988824 3 S s 5 -8.252656 1 Zn s
57 -7.640136 1 Zn dyy 59 -7.639912 1 Zn dzz
125 7.567953 2 S s 4 -6.415218 1 Zn s
3 -3.304197 1 Zn s 179 -3.316490 3 S px
Vector 82 Occ=0.000000D+00 E= 7.502107D-01
MO Center= 1.5D-02, 1.6D-01, -1.2D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.569273 1 Zn fxxy 16 1.553246 1 Zn py
25 -1.392739 1 Zn py 86 -1.386274 1 Zn fyyy
88 -1.382587 1 Zn fyzz 19 0.972850 1 Zn py
13 0.878000 1 Zn py 171 0.381170 3 S py
134 0.366745 2 S py 22 -0.353473 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.538738D-01
MO Center= 1.5D-02, 1.6D-01, 1.1D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.569259 1 Zn fxxz 17 1.552946 1 Zn pz
26 -1.390703 1 Zn pz 87 -1.388107 1 Zn fyyz
89 -1.383821 1 Zn fzzz 20 0.972315 1 Zn pz
14 0.877845 1 Zn pz 172 0.383046 3 S pz
135 0.365690 2 S pz 23 -0.353460 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.124964D-01
MO Center= 4.1D-02, 1.6D-01, -1.4D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.533221 1 Zn px 169 -7.128164 3 S s
132 6.279299 2 S s 170 2.183981 3 S px
15 -1.972769 1 Zn px 133 1.854835 2 S px
80 1.698252 1 Zn fxxx 83 1.667547 1 Zn fxyy
85 1.669325 1 Zn fxzz 125 1.624134 2 S s
Vector 85 Occ=0.000000D+00 E= 9.813589D-01
MO Center= 2.5D-02, 1.6D-01, -2.6D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.926245 1 Zn s 5 4.361455 1 Zn s
54 3.501870 1 Zn dxx 132 -2.815589 2 S s
7 2.637842 1 Zn s 162 2.505182 3 S s
48 -2.470082 1 Zn dxx 125 2.312720 2 S s
169 -2.145837 3 S s 57 1.885655 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.273473D+00
MO Center= -1.6D-01, 1.6D-01, -3.7D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.551303 2 S s 162 -7.694803 3 S s
24 3.154073 1 Zn px 151 -2.785529 2 S dxx
154 -2.787497 2 S dyy 156 -2.787213 2 S dzz
191 2.583632 3 S dyy 188 2.562996 3 S dxx
193 2.567379 3 S dzz 123 -1.138831 2 S s
Vector 87 Occ=0.000000D+00 E= 1.349265D+00
MO Center= 2.4D-01, 1.6D-01, 1.4D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.400341 1 Zn fxxy 180 -1.105656 3 S py
177 1.085298 3 S py 174 -1.000474 3 S py
143 -0.912046 2 S py 140 0.879390 2 S py
137 -0.816213 2 S py 171 0.766878 3 S py
134 0.661660 2 S py 86 -0.550038 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.361547D+00
MO Center= -1.6D-01, 1.6D-01, -1.4D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.446330 1 Zn fxxz 141 1.044207 2 S pz
144 -1.039847 2 S pz 138 -0.963104 2 S pz
181 -0.923455 3 S pz 178 0.864956 3 S pz
175 -0.816286 3 S pz 135 0.726852 2 S pz
172 0.662958 3 S pz 87 -0.596556 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.374644D+00
MO Center= 2.4D-02, 1.6D-01, 4.4D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.956486 1 Zn fxyz 74 -0.275109 1 Zn fxyz
186 -0.235218 3 S dyz 149 0.220557 2 S dyz
64 0.108760 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.374687D+00
MO Center= 2.3D-02, 1.6D-01, -6.8D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.988500 1 Zn fxyy 85 -1.967488 1 Zn fxzz
125 -0.236819 2 S s 7 -0.146765 1 Zn s
162 -0.142588 3 S s 73 -0.137378 1 Zn fxyy
75 0.137664 1 Zn fxzz 54 0.131843 1 Zn dxx
148 0.121977 2 S dyy 187 0.120728 3 S dzz
Vector 91 Occ=0.000000D+00 E= 1.382935D+00
MO Center= 1.7D-02, 1.6D-01, 1.3D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.460354 1 Zn fyzz 86 -0.820614 1 Zn fyyy
78 -0.166866 1 Zn fyzz 19 0.073764 1 Zn py
16 -0.069561 1 Zn py 68 0.067895 1 Zn fyzz
76 0.055329 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.382938D+00
MO Center= 1.7D-02, 1.6D-01, 1.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.443926 1 Zn fyyz 89 -0.836730 1 Zn fzzz
77 -0.167812 1 Zn fyyz 20 0.079020 1 Zn pz
67 0.067498 1 Zn fyyz 17 -0.063306 1 Zn pz
79 0.054362 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.436082D+00
MO Center= 8.1D-02, 1.6D-01, -6.8D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.674202 3 S s 125 12.666595 2 S s
7 6.877794 1 Zn s 54 -6.459951 1 Zn dxx
188 -3.809296 3 S dxx 151 -3.522936 2 S dxx
191 -3.271566 3 S dyy 193 -3.248116 3 S dzz
154 -3.015790 2 S dyy 156 -3.014682 2 S dzz
Vector 94 Occ=0.000000D+00 E= 1.448286D+00
MO Center= -1.5D-01, 1.6D-01, 9.7D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.462125 2 S py 177 -1.394575 3 S py
137 -1.307723 2 S py 174 1.224718 3 S py
143 -1.192715 2 S py 180 1.121969 3 S py
134 0.650701 2 S py 171 -0.597418 3 S py
49 0.432952 1 Zn dxy 55 -0.365999 1 Zn dxy
Vector 95 Occ=0.000000D+00 E= 1.465808D+00
MO Center= -3.2D-02, 1.6D-01, 3.2D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.434122 2 S pz 178 -1.412016 3 S pz
138 -1.269505 2 S pz 175 1.262248 3 S pz
181 1.153462 3 S pz 144 -1.147553 2 S pz
172 -0.622580 3 S pz 135 0.616766 2 S pz
50 0.421832 1 Zn dxz 56 -0.365846 1 Zn dxz
Vector 96 Occ=0.000000D+00 E= 1.554545D+00
MO Center= -1.5D-01, 1.6D-01, -6.1D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.840917 1 Zn s 169 2.215837 3 S s
5 2.173478 1 Zn s 7 -2.060816 1 Zn s
24 -1.915384 1 Zn px 54 1.770666 1 Zn dxx
132 -1.697374 2 S s 142 -1.608032 2 S px
57 1.436347 1 Zn dyy 59 1.434269 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597499D+00
MO Center= 1.2D-01, 1.6D-01, 5.5D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.417377 1 Zn s 5 11.209229 1 Zn s
7 -9.449503 1 Zn s 54 8.741183 1 Zn dxx
57 7.408597 1 Zn dyy 59 7.410684 1 Zn dzz
3 6.953730 1 Zn s 48 5.926961 1 Zn dxx
51 5.160775 1 Zn dyy 53 5.158059 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.599005D+00
MO Center= -9.2D-02, 1.6D-01, -2.7D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.740168 1 Zn fxxy 4 1.534083 1 Zn s
140 -1.126123 2 S py 5 1.115619 1 Zn s
177 -1.068924 3 S py 7 -0.936155 1 Zn s
137 0.926789 2 S py 143 0.927505 2 S py
54 0.861695 1 Zn dxx 174 0.858561 3 S py
Vector 99 Occ=0.000000D+00 E= 1.611674D+00
MO Center= 1.9D-01, 1.6D-01, -1.8D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.716012 1 Zn fxxz 178 -1.219591 3 S pz
141 -1.026988 2 S pz 175 0.996264 3 S pz
181 0.975024 3 S pz 144 0.854799 2 S pz
138 0.838476 2 S pz 172 -0.644876 3 S pz
135 -0.572808 2 S pz 89 -0.497883 1 Zn fzzz
Vector 100 Occ=0.000000D+00 E= 1.842377D+00
MO Center= -7.7D-02, 1.6D-01, 5.4D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.089754 1 Zn dxx 48 2.913570 1 Zn dxx
162 -2.501150 3 S s 139 -2.149814 2 S px
176 2.053058 3 S px 4 2.012753 1 Zn s
125 -1.937904 2 S s 3 1.458239 1 Zn s
136 1.137184 2 S px 173 -1.086486 3 S px
Vector 101 Occ=0.000000D+00 E= 1.879809D+00
MO Center= -1.7D+00, 1.7D-01, 9.1D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.805724 2 S dyz 155 -1.146178 2 S dyz
84 -0.672123 1 Zn fxyz 186 -0.587697 3 S dyz
192 0.369858 3 S dyz 58 0.094162 1 Zn dyz
Vector 102 Occ=0.000000D+00 E= 1.880180D+00
MO Center= -1.9D+00, 1.7D-01, 2.2D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.925450 2 S dyy 150 -0.904905 2 S dzz
154 -0.617800 2 S dyy 156 0.544610 2 S dzz
85 0.379290 1 Zn fxzz 83 -0.272429 1 Zn fxyy
185 -0.251629 3 S dyy 187 0.245582 3 S dzz
193 -0.173253 3 S dzz 169 -0.157427 3 S s
Vector 103 Occ=0.000000D+00 E= 1.887419D+00
MO Center= 1.7D+00, 1.5D-01, 5.6D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.813110 3 S dyz 192 -1.163838 3 S dyz
149 0.615979 2 S dyz 155 -0.399400 2 S dyz
84 0.370337 1 Zn fxyz 58 0.186915 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.888730D+00
MO Center= 1.7D+00, 1.5D-01, -6.7D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.915024 3 S dyy 187 -0.883653 3 S dzz
193 0.632390 3 S dzz 169 0.582767 3 S s
191 -0.521856 3 S dyy 24 -0.482231 1 Zn px
48 -0.447610 1 Zn dxx 139 0.444953 2 S px
85 -0.405469 1 Zn fxzz 7 -0.396654 1 Zn s
Vector 105 Occ=0.000000D+00 E= 1.962233D+00
MO Center= 2.6D-01, 1.6D-01, 5.2D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.086224 1 Zn px 169 -4.051545 3 S s
132 3.839139 2 S s 83 2.170550 1 Zn fxyy
125 2.167375 2 S s 85 2.133930 1 Zn fxzz
176 -1.745187 3 S px 15 -1.396389 1 Zn px
18 -1.047176 1 Zn px 142 0.977670 2 S px
Vector 106 Occ=0.000000D+00 E= 2.023160D+00
MO Center= -6.7D-01, 1.6D-01, 6.3D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.490294 2 S dxy 152 -1.248554 2 S dxy
81 1.074012 1 Zn fxxy 183 -1.029709 3 S dxy
189 0.890928 3 S dxy 86 -0.440691 1 Zn fyyy
88 -0.441733 1 Zn fyzz 16 0.247884 1 Zn py
19 0.230598 1 Zn py 177 -0.154319 3 S py
Vector 107 Occ=0.000000D+00 E= 2.028842D+00
MO Center= -1.7D+00, 1.7D-01, -1.2D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.786549 2 S dxz 153 -1.519241 2 S dxz
82 0.945236 1 Zn fxxz 184 -0.441711 3 S dxz
87 -0.386833 1 Zn fyyz 89 -0.387693 1 Zn fzzz
56 -0.368963 1 Zn dxz 190 0.364722 3 S dxz
50 -0.310899 1 Zn dxz 38 -0.280883 1 Zn dxz
Vector 108 Occ=0.000000D+00 E= 2.041400D+00
MO Center= 6.5D-01, 1.6D-01, -2.7D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.557195 3 S dxy 189 -1.400971 3 S dxy
146 1.131790 2 S dxy 152 -1.018878 2 S dxy
37 -0.968545 1 Zn dxy 49 -0.919323 1 Zn dxy
31 0.892426 1 Zn dxy 55 -0.641930 1 Zn dxy
180 0.449760 3 S py 143 -0.405054 2 S py
Vector 109 Occ=0.000000D+00 E= 2.063277D+00
MO Center= 1.7D+00, 1.5D-01, 1.6D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.809929 3 S dxz 190 -1.614962 3 S dxz
38 -1.059267 1 Zn dxz 32 0.961207 1 Zn dxz
50 -0.940258 1 Zn dxz 147 0.552556 2 S dxz
153 -0.539199 2 S dxz 82 -0.515206 1 Zn fxxz
56 -0.506040 1 Zn dxz 181 0.398747 3 S pz
Vector 110 Occ=0.000000D+00 E= 2.084242D+00
MO Center= 1.8D-02, 1.6D-01, 5.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.678398 1 Zn dyz 34 -3.924007 1 Zn dyz
52 2.358954 1 Zn dyz 109 1.509836 1 Zn gxxyz
116 1.508783 1 Zn gyyyz 118 1.510171 1 Zn gyzzz
46 -1.369988 1 Zn dyz 58 -0.786670 1 Zn dyz
94 0.212869 1 Zn gxxyz 101 0.213409 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.084286D+00
MO Center= 1.8D-02, 1.6D-01, -7.9D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.347354 1 Zn dyy 41 -2.330965 1 Zn dzz
33 -1.966853 1 Zn dyy 35 1.957104 1 Zn dzz
51 1.176929 1 Zn dyy 53 -1.182085 1 Zn dzz
115 0.757633 1 Zn gyyyy 108 0.753344 1 Zn gxxyy
110 -0.756461 1 Zn gxxzz 119 -0.751807 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.160157D+00
MO Center= 3.9D-02, 1.6D-01, 7.8D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.809499 1 Zn dxy 31 -4.081495 1 Zn dxy
49 2.742488 1 Zn dxy 111 1.540876 1 Zn gxyyy
113 1.542555 1 Zn gxyzz 106 1.530350 1 Zn gxxxy
43 -1.411800 1 Zn dxy 55 -1.354956 1 Zn dxy
180 0.304829 3 S py 143 -0.299004 2 S py
Vector 113 Occ=0.000000D+00 E= 2.165280D+00
MO Center= 6.0D-02, 1.6D-01, -7.6D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.781732 1 Zn dxz 32 -4.056594 1 Zn dxz
50 2.720534 1 Zn dxz 112 1.529823 1 Zn gxyyz
114 1.531501 1 Zn gxzzz 107 1.521136 1 Zn gxxxz
44 -1.403427 1 Zn dxz 56 -1.367756 1 Zn dxz
184 0.321987 3 S dxz 181 0.316689 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.219222D+00
MO Center= -2.7D-02, 1.6D-01, -1.6D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.722024 1 Zn dxx 4 -3.708812 1 Zn s
5 -3.264567 1 Zn s 176 2.423487 3 S px
139 -2.404796 2 S px 162 -2.330424 3 S s
125 -2.215191 2 S s 36 2.151408 1 Zn dxx
35 1.840820 1 Zn dzz 33 1.821746 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.313979D+00
MO Center= 6.0D-02, 1.6D-01, -4.6D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.330202 1 Zn px 162 -2.272055 3 S s
125 2.043149 2 S s 18 1.780880 1 Zn px
85 -1.787304 1 Zn fxzz 83 -1.777310 1 Zn fxyy
176 1.583784 3 S px 139 1.279335 2 S px
188 -1.264631 3 S dxx 161 1.109763 3 S s
Vector 116 Occ=0.000000D+00 E= 2.473793D+00
MO Center= 4.6D-02, 1.6D-01, 4.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.433473 3 S s 125 4.165236 2 S s
54 -3.899828 1 Zn dxx 36 2.437335 1 Zn dxx
30 -2.245855 1 Zn dxx 7 -2.233672 1 Zn s
169 1.814573 3 S s 161 -1.537860 3 S s
179 -1.382742 3 S px 132 1.373924 2 S s
Vector 117 Occ=0.000000D+00 E= 3.578181D+00
MO Center= -2.0D-01, 1.6D-01, 1.7D-11, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.520982 2 S s 124 5.477672 2 S s
161 -4.924416 3 S s 162 -4.940172 3 S s
151 -2.563811 2 S dxx 154 -2.516935 2 S dyy
156 -2.516916 2 S dzz 188 2.314665 3 S dxx
191 2.262886 3 S dyy 193 2.258543 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.692127D+00
MO Center= 1.4D-01, 1.6D-01, 6.0D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.741727 3 S s 125 8.150726 2 S s
7 5.769426 1 Zn s 161 5.290360 3 S s
124 4.965957 2 S s 54 -3.926983 1 Zn dxx
188 -3.283539 3 S dxx 191 -3.120303 3 S dyy
193 -3.115834 3 S dzz 151 -3.087736 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.736665D+00
MO Center= 1.7D-02, 1.6D-01, -9.4D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.465409 1 Zn fxxy 76 1.413126 1 Zn fyyy
78 1.408522 1 Zn fyzz 13 -1.218669 1 Zn py
86 -0.937079 1 Zn fyyy 88 -0.935163 1 Zn fyzz
81 -0.923846 1 Zn fxxy 16 0.543856 1 Zn py
25 -0.510123 1 Zn py 22 -0.398865 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.739812D+00
MO Center= 1.7D-02, 1.6D-01, 8.5D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.465083 1 Zn fxxz 77 1.414889 1 Zn fyyz
79 1.410281 1 Zn fzzz 14 -1.217798 1 Zn pz
87 -0.938404 1 Zn fyyz 89 -0.936478 1 Zn fzzz
82 -0.925063 1 Zn fxxz 17 0.544338 1 Zn pz
26 -0.510032 1 Zn pz 23 -0.398272 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940704D+00
MO Center= 6.0D-02, 1.6D-01, -7.8D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.359372 1 Zn px 132 1.693552 2 S s
162 -1.650903 3 S s 169 -1.640102 3 S s
161 -1.592582 3 S s 73 -1.519782 1 Zn fxyy
75 -1.511345 1 Zn fxzz 70 -1.240813 1 Zn fxxx
124 1.237860 2 S s 125 1.238651 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192748D+00
MO Center= 9.7D-03, 1.6D-01, 2.4D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.476911 1 Zn s 3 14.641338 1 Zn s
48 11.370575 1 Zn dxx 51 11.008752 1 Zn dyy
53 11.008499 1 Zn dzz 6 -10.599964 1 Zn s
5 9.306281 1 Zn s 7 -6.326353 1 Zn s
54 6.208970 1 Zn dxx 57 6.138977 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665328D+00
MO Center= 1.7D-02, 1.6D-01, -7.2D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836241 1 Zn fyyz 87 -1.564347 1 Zn fyyz
79 -0.943941 1 Zn fzzz 89 0.525015 1 Zn fzzz
67 0.158603 1 Zn fyyz 69 -0.052947 1 Zn fzzz
20 -0.038668 1 Zn pz 17 0.034102 1 Zn pz
74 0.025232 1 Zn fxyz
Vector 124 Occ=0.000000D+00 E= 4.665328D+00
MO Center= 1.7D-02, 1.6D-01, -7.0D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.834641 1 Zn fyzz 88 -1.563107 1 Zn fyzz
76 -0.945540 1 Zn fyyy 86 0.526254 1 Zn fyyy
68 0.158626 1 Zn fyzz 66 -0.052924 1 Zn fyyy
19 -0.038839 1 Zn py 16 0.034696 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.675367D+00
MO Center= 1.7D-02, 1.6D-01, -3.8D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635306 1 Zn fxyz 84 -2.583029 1 Zn fxyz
64 0.259642 1 Zn fxyz 192 0.083178 3 S dyz
155 -0.074313 2 S dyz 186 -0.044198 3 S dyz
149 0.040869 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675377D+00
MO Center= 1.7D-02, 1.6D-01, -1.2D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.319660 1 Zn fxyy 75 -2.315619 1 Zn fxzz
83 -1.295594 1 Zn fxyy 85 1.287442 1 Zn fxzz
63 0.129853 1 Zn fxyy 65 -0.129789 1 Zn fxzz
191 0.044160 3 S dyy 193 -0.039031 3 S dzz
154 -0.038477 2 S dyy 156 0.035849 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790587D+00
MO Center= 1.8D-02, 1.6D-01, 2.4D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.968996 1 Zn fxxy 81 -1.802208 1 Zn fxxy
78 -0.770063 1 Zn fyzz 76 -0.758239 1 Zn fyyy
88 0.561608 1 Zn fyzz 86 0.555039 1 Zn fyyy
189 -0.278741 3 S dxy 152 0.256302 2 S dxy
61 0.169468 1 Zn fxxy 177 0.140862 3 S py
Vector 128 Occ=0.000000D+00 E= 4.793621D+00
MO Center= 1.9D-02, 1.6D-01, -2.4D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.969144 1 Zn fxxz 82 -1.803367 1 Zn fxxz
79 -0.764113 1 Zn fzzz 77 -0.752651 1 Zn fyyz
89 0.558782 1 Zn fzzz 87 0.552419 1 Zn fyyz
190 -0.280114 3 S dxz 153 0.256223 2 S dxz
62 0.169526 1 Zn fxxz 178 0.141982 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092511D+00
MO Center= 1.6D-02, 1.6D-01, 1.1D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.977728 1 Zn fxyy 85 1.985120 1 Zn fxzz
75 -1.717787 1 Zn fxzz 73 -1.704934 1 Zn fxyy
70 1.470071 1 Zn fxxx 15 -1.190078 1 Zn px
24 1.181437 1 Zn px 169 -1.080536 3 S s
162 1.069299 3 S s 132 0.911748 2 S s
Vector 130 Occ=0.000000D+00 E= 5.992992D+00
MO Center= 1.8D-02, 1.6D-01, 1.1D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.289767 1 Zn dyz 40 -3.932306 1 Zn dyz
109 -3.377525 1 Zn gxxyz 116 -3.392699 1 Zn gyyyz
118 -3.388723 1 Zn gyzzz 46 1.671720 1 Zn dyz
52 -1.348070 1 Zn dyz 58 0.400145 1 Zn dyz
94 -0.064924 1 Zn gxxyz 103 -0.062749 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993004D+00
MO Center= 1.8D-02, 1.6D-01, 3.4D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.650320 1 Zn dyy 35 -2.639437 1 Zn dzz
39 -1.978180 1 Zn dyy 41 1.954125 1 Zn dzz
115 -1.704827 1 Zn gyyyy 108 -1.694391 1 Zn gxxyy
110 1.683099 1 Zn gxxzz 119 1.685871 1 Zn gzzzz
45 0.843797 1 Zn dyy 47 -0.827919 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051129D+00
MO Center= 1.6D-02, 1.6D-01, 1.0D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519256 1 Zn dxy 37 -4.160940 1 Zn dxy
111 -3.509202 1 Zn gxyyy 113 -3.504073 1 Zn gxyzz
106 -3.414449 1 Zn gxxxy 43 1.752825 1 Zn dxy
49 -1.620044 1 Zn dxy 55 0.663304 1 Zn dxy
180 -0.110868 3 S py 143 0.108562 2 S py
Vector 133 Occ=0.000000D+00 E= 6.054348D+00
MO Center= 1.7D-02, 1.6D-01, -1.0D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.520419 1 Zn dxz 38 -4.162106 1 Zn dxz
112 -3.511418 1 Zn gxyyz 114 -3.506285 1 Zn gxzzz
107 -3.415635 1 Zn gxxxz 44 1.753290 1 Zn dxz
50 -1.620800 1 Zn dxz 56 0.663537 1 Zn dxz
181 -0.110848 3 S pz 144 0.108674 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213401D+00
MO Center= 1.9D-02, 1.6D-01, 4.4D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.596092 1 Zn dxx 36 -2.869639 1 Zn dxx
54 2.281235 1 Zn dxx 162 -2.190724 3 S s
105 -2.104737 1 Zn gxxxx 117 2.107210 1 Zn gyyzz
125 -1.905978 2 S s 35 -1.806456 1 Zn dzz
33 -1.787477 1 Zn dyy 48 -1.519486 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082411D+00
MO Center= 1.7D-02, 1.6D-01, 7.6D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.910023 1 Zn gyyzz 115 -0.851966 1 Zn gyyyy
102 -0.713347 1 Zn gyyzz 119 -0.693231 1 Zn gzzzz
108 0.552386 1 Zn gxxyy 4 -0.460791 1 Zn s
110 -0.416317 1 Zn gxxzz 48 -0.170489 1 Zn dxx
51 -0.166848 1 Zn dyy 53 -0.167497 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082436D+00
MO Center= 1.7D-02, 1.6D-01, 7.7D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.387349 1 Zn gyyyz 118 -3.066967 1 Zn gyzzz
109 -0.977604 1 Zn gxxyz 101 -0.521653 1 Zn gyyyz
103 0.471365 1 Zn gyzzz 94 0.150006 1 Zn gxxyz
112 0.056995 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084426D+00
MO Center= 1.8D-02, 1.6D-01, 1.0D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.735941 1 Zn gxyzz 111 -2.454180 1 Zn gxyyy
98 -1.035154 1 Zn gxyzz 96 0.378861 1 Zn gxyyy
106 0.223394 1 Zn gxxxy 108 -0.043577 1 Zn gxxyy
110 0.036752 1 Zn gxxzz 91 -0.033010 1 Zn gxxxy
117 -0.030922 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084433D+00
MO Center= 1.8D-02, 1.6D-01, 1.2D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.027127 1 Zn gxyyz 114 -2.168454 1 Zn gxzzz
97 -1.082305 1 Zn gxyyz 99 0.332550 1 Zn gxzzz
107 -0.186585 1 Zn gxxxz 109 0.079976 1 Zn gxxyz
116 -0.034321 1 Zn gyyyz 92 0.027527 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085048D+00
MO Center= 1.8D-02, 1.6D-01, -1.7D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.695084 1 Zn gxxyy 110 -3.628474 1 Zn gxxzz
119 0.703216 1 Zn gzzzz 117 -0.661092 1 Zn gyyzz
93 -0.575802 1 Zn gxxyy 95 0.550226 1 Zn gxxzz
115 -0.511750 1 Zn gyyyy 104 -0.111879 1 Zn gzzzz
102 0.095325 1 Zn gyyzz 100 0.076077 1 Zn gyyyy
Vector 140 Occ=0.000000D+00 E= 7.085068D+00
MO Center= 1.8D-02, 1.6D-01, -2.7D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.323208 1 Zn gxxyz 118 -1.645164 1 Zn gyzzz
94 -1.125974 1 Zn gxxyz 116 -0.784661 1 Zn gyyyz
103 0.254121 1 Zn gyzzz 101 0.121773 1 Zn gyyyz
112 -0.089221 1 Zn gxyyz 107 0.032410 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.095822D+00
MO Center= 1.8D-02, 1.6D-01, -2.6D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548195 1 Zn gxxxy 113 -2.963599 1 Zn gxyzz
111 -2.388300 1 Zn gxyyy 91 -0.528813 1 Zn gxxxy
98 0.470528 1 Zn gxyzz 96 0.382090 1 Zn gxyyy
31 -0.145346 1 Zn dxy 37 0.123273 1 Zn dxy
49 0.092386 1 Zn dxy 189 0.084023 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098099D+00
MO Center= 1.8D-02, 1.6D-01, 2.3D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549933 1 Zn gxxxz 114 -2.654521 1 Zn gxzzz
112 -2.174515 1 Zn gxyyz 92 -0.529134 1 Zn gxxxz
99 0.422817 1 Zn gxzzz 97 0.349042 1 Zn gxyyz
32 -0.144554 1 Zn dxz 38 0.122821 1 Zn dxz
50 0.092358 1 Zn dxz 190 0.084390 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178728D+00
MO Center= 1.7D-02, 1.6D-01, -1.1D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.869967 1 Zn gxxzz 108 2.759536 1 Zn gxxyy
105 -1.511546 1 Zn gxxxx 117 -0.979487 1 Zn gyyzz
3 0.745603 1 Zn s 48 -0.668758 1 Zn dxx
4 0.646515 1 Zn s 5 0.645120 1 Zn s
95 -0.608997 1 Zn gxxzz 93 -0.592124 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045212D+00
MO Center= 1.8D-02, 1.6D-01, 2.8D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.383777 1 Zn s 3 27.334134 1 Zn s
6 -24.371955 1 Zn s 48 20.214186 1 Zn dxx
51 19.800141 1 Zn dyy 53 19.799656 1 Zn dzz
108 -17.454305 1 Zn gxxyy 110 -17.455805 1 Zn gxxzz
117 -17.448959 1 Zn gyyzz 39 -11.917475 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.202396D+01
MO Center= -9.1D-01, 1.6D-01, 1.4D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.318811 2 S s 125 3.234076 2 S s
161 -2.811832 3 S s 122 -2.675552 2 S s
145 -2.040105 2 S dxx 148 -2.031253 2 S dyy
150 -2.030911 2 S dzz 159 1.727216 3 S s
162 -1.676705 3 S s 154 -1.512290 2 S dyy
Vector 146 Occ=0.000000D+00 E= 1.208665D+01
MO Center= 9.0D-01, 1.5D-01, -9.1D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.395789 3 S s 161 4.247783 3 S s
125 3.238281 2 S s 124 2.726225 2 S s
159 -2.675507 3 S s 7 2.235148 1 Zn s
182 -2.090418 3 S dxx 185 -2.085187 3 S dyy
187 -2.086704 3 S dzz 188 -1.738309 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542232D+01
MO Center= 1.7D-02, 1.6D-01, -2.2D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.530637 1 Zn gxxyy 115 1.515238 1 Zn gyyyy
119 -1.461542 1 Zn gzzzz 110 -1.445181 1 Zn gxxzz
39 1.354325 1 Zn dyy 41 -1.320302 1 Zn dzz
95 0.935394 1 Zn gxxzz 104 0.927633 1 Zn gzzzz
100 -0.922966 1 Zn gyyyy 93 -0.912258 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542233D+01
MO Center= 1.7D-02, 1.6D-01, -7.3D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.975894 1 Zn gxxyz 116 2.977083 1 Zn gyyyz
118 2.976625 1 Zn gyzzz 40 2.674689 1 Zn dyz
94 -1.847702 1 Zn gxxyz 101 -1.851277 1 Zn gyyyz
103 -1.850011 1 Zn gyzzz 34 -1.482615 1 Zn dyz
52 0.677143 1 Zn dyz 46 0.423855 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546405D+01
MO Center= -1.4D-01, 1.6D-01, -1.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.929947 1 Zn py 22 6.761720 1 Zn py
71 -5.500575 1 Zn fxxy 76 -5.483027 1 Zn fyyy
78 -5.481688 1 Zn fyzz 16 4.095456 1 Zn py
81 -3.585853 1 Zn fxxy 86 -3.592646 1 Zn fyyy
88 -3.593191 1 Zn fyzz 19 2.840861 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546612D+01
MO Center= -1.5D-01, 1.6D-01, 1.3D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.270750 1 Zn pz 23 7.052379 1 Zn pz
72 -5.738334 1 Zn fxxz 77 -5.719080 1 Zn fyyz
79 -5.717706 1 Zn fzzz 17 4.271491 1 Zn pz
82 -3.739555 1 Zn fxxz 87 -3.746931 1 Zn fyyz
89 -3.747495 1 Zn fzzz 20 2.963021 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.546771D+01
MO Center= 1.8D-01, 1.6D-01, -1.3D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.067464 1 Zn py 22 10.290039 1 Zn py
71 -8.380967 1 Zn fxxy 76 -8.341564 1 Zn fyyy
78 -8.339200 1 Zn fyzz 16 6.231018 1 Zn py
81 -5.456306 1 Zn fxxy 86 -5.466859 1 Zn fyyy
88 -5.467810 1 Zn fyzz 19 4.322375 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547023D+01
MO Center= 1.8D-01, 1.6D-01, 1.5D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.836075 1 Zn pz 23 10.092767 1 Zn pz
72 -8.221722 1 Zn fxxz 77 -8.182468 1 Zn fyyz
79 -8.180174 1 Zn fzzz 17 6.111496 1 Zn pz
82 -5.351082 1 Zn fxxz 87 -5.361695 1 Zn fyyz
89 -5.362625 1 Zn fzzz 20 4.239539 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556929D+01
MO Center= -3.6D-02, 1.6D-01, 3.0D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.045835 1 Zn px 21 12.065751 1 Zn px
73 -9.963633 1 Zn fxyy 75 -9.947908 1 Zn fxzz
70 -9.662696 1 Zn fxxx 15 7.191458 1 Zn px
80 -6.315749 1 Zn fxxx 83 -6.215048 1 Zn fxyy
85 -6.221519 1 Zn fxzz 18 4.889465 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558495D+01
MO Center= 4.3D-02, 1.6D-01, 1.1D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.239928 1 Zn gyyzz 48 -1.621567 1 Zn dxx
119 1.627238 1 Zn gzzzz 115 1.612808 1 Zn gyyyy
6 1.543979 1 Zn s 12 1.418133 1 Zn px
36 -1.389573 1 Zn dxx 41 1.382828 1 Zn dzz
39 1.369991 1 Zn dyy 35 -1.275179 1 Zn dzz
Vector 155 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, 6.5D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.609986 1 Zn fyyz 77 -1.490492 1 Zn fyyz
69 -0.866783 1 Zn fzzz 87 0.623619 1 Zn fyyz
79 0.512833 1 Zn fzzz 89 -0.197367 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, 5.1D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.605119 1 Zn fyzz 78 -1.514935 1 Zn fyzz
66 -0.871649 1 Zn fyyy 88 0.605464 1 Zn fyzz
76 0.488390 1 Zn fyyy 86 -0.215522 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.561270D+01
MO Center= 1.8D-02, 1.6D-01, 1.1D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.137981 1 Zn fxyy 65 -2.120463 1 Zn fxzz
75 1.299993 1 Zn fxzz 73 -1.158875 1 Zn fxyy
83 0.557796 1 Zn fxyy 85 -0.457151 1 Zn fxzz
12 -0.106885 1 Zn px 21 -0.090585 1 Zn px
70 0.076168 1 Zn fxxx 15 -0.056191 1 Zn px
Vector 158 Occ=0.000000D+00 E= 1.561270D+01
MO Center= 1.8D-02, 1.6D-01, 5.0D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258591 1 Zn fxyz 74 -2.458950 1 Zn fxyz
84 1.014980 1 Zn fxyz 192 -0.026438 3 S dyz
Vector 159 Occ=0.000000D+00 E= 1.564531D+01
MO Center= 4.3D-02, 1.6D-01, 9.3D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.712219 1 Zn gxxyy 110 7.727671 1 Zn gxxzz
117 7.271869 1 Zn gyyzz 6 7.119076 1 Zn s
4 -4.770887 1 Zn s 30 -4.107241 1 Zn dxx
105 4.088962 1 Zn gxxxx 33 -3.791671 1 Zn dyy
35 -3.799938 1 Zn dzz 51 -3.700700 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566908D+01
MO Center= 1.6D-02, 1.6D-01, -2.9D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706988 1 Zn fxxy 71 -1.358104 1 Zn fxxy
81 0.866929 1 Zn fxxy 68 -0.668232 1 Zn fyzz
66 -0.659306 1 Zn fyyy 78 0.648978 1 Zn fyzz
76 0.643793 1 Zn fyyy 13 -0.336714 1 Zn py
22 -0.308470 1 Zn py 16 -0.155182 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.567117D+01
MO Center= 1.6D-02, 1.6D-01, 2.8D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707653 1 Zn fxxz 72 -1.348486 1 Zn fxxz
82 0.873575 1 Zn fxxz 69 -0.663186 1 Zn fzzz
67 -0.654631 1 Zn fyyz 79 0.656206 1 Zn fzzz
77 0.651236 1 Zn fyyz 14 -0.350891 1 Zn pz
23 -0.320597 1 Zn pz 17 -0.162570 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.584043D+01
MO Center= 1.8D-02, 1.6D-01, -1.8D-11, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.999814 1 Zn px 70 -2.690852 1 Zn fxxx
21 2.344077 1 Zn px 83 -2.046721 1 Zn fxyy
85 -2.051227 1 Zn fxzz 15 1.889860 1 Zn px
65 -1.734130 1 Zn fxzz 63 -1.715465 1 Zn fxyy
18 1.294846 1 Zn px 60 0.989192 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.703149D+01
MO Center= -1.0D+00, 1.6D-01, 4.8D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.178352 2 S py 127 -1.036975 2 S py
137 -0.814867 2 S py 167 -0.711481 3 S py
164 0.626490 3 S py 140 0.504205 2 S py
174 0.489073 3 S py 143 -0.345471 2 S py
177 -0.298587 3 S py 134 0.199708 2 S py
Vector 164 Occ=0.000000D+00 E= 1.703497D+01
MO Center= -1.8D+00, 1.7D-01, -3.6D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.311803 2 S pz 128 -1.153947 2 S pz
138 -0.908365 2 S pz 141 0.564632 2 S pz
168 -0.418143 3 S pz 144 -0.393128 2 S pz
165 0.368625 3 S pz 175 0.285373 3 S pz
135 0.235952 2 S pz 178 -0.169823 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.705718D+01
MO Center= 1.0D+00, 1.5D-01, -2.3D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.179590 3 S py 164 -1.036702 3 S py
174 -0.820534 3 S py 130 0.712753 2 S py
127 -0.626056 2 S py 177 0.519416 3 S py
137 -0.498538 2 S py 180 -0.378298 3 S py
140 0.319324 2 S py 171 0.253166 3 S py
Vector 166 Occ=0.000000D+00 E= 1.707418D+01
MO Center= 1.8D+00, 1.5D-01, 1.1D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.312652 3 S pz 165 -1.153833 3 S pz
175 -0.912346 3 S pz 178 0.574633 3 S pz
131 0.419700 2 S pz 181 -0.412636 3 S pz
128 -0.368137 2 S pz 138 -0.295686 2 S pz
172 0.267892 3 S pz 141 0.193513 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.725399D+01
MO Center= -5.1D-01, 1.6D-01, -5.0D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.099474 2 S px 24 1.049178 1 Zn px
169 -1.006190 3 S s 126 0.950867 2 S px
12 -0.889805 1 Zn px 166 -0.869237 3 S px
132 0.858263 2 S s 136 0.850127 2 S px
163 0.753287 3 S px 139 -0.714218 2 S px
Vector 168 Occ=0.000000D+00 E= 1.744265D+01
MO Center= 4.9D-01, 1.6D-01, 1.2D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.563666 3 S s 125 1.438152 2 S s
166 -1.113078 3 S px 54 -0.990416 1 Zn dxx
176 -0.963795 3 S px 163 0.951876 3 S px
173 0.920785 3 S px 129 0.882848 2 S px
139 0.785805 2 S px 126 -0.753423 2 S px
Vector 169 Occ=0.000000D+00 E= 1.934793D+01
MO Center= 1.7D-02, 1.6D-01, 1.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.748002 1 Zn gyyzz 117 -3.113097 1 Zn gyyzz
100 -0.988699 1 Zn gyyyy 104 -0.924892 1 Zn gzzzz
115 0.545464 1 Zn gyyyy 119 0.511120 1 Zn gzzzz
93 0.197006 1 Zn gxxyy 95 -0.187954 1 Zn gxxzz
110 0.117626 1 Zn gxxzz 108 -0.092216 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934793D+01
MO Center= 1.7D-02, 1.6D-01, 1.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.894390 1 Zn gyyyz 103 -3.767262 1 Zn gyzzz
116 -2.119069 1 Zn gyyyz 118 2.050644 1 Zn gyzzz
94 -0.383502 1 Zn gxxyz 109 0.209048 1 Zn gxxyz
97 0.058161 1 Zn gxyyz 112 -0.031650 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.935024D+01
MO Center= 1.7D-02, 1.6D-01, 1.6D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.932608 1 Zn gxyzz 113 -4.318212 1 Zn gxyzz
96 -2.892632 1 Zn gxyyy 111 1.573149 1 Zn gxyyy
91 0.250055 1 Zn gxxxy 106 -0.137558 1 Zn gxxxy
93 -0.042622 1 Zn gxxyy 102 -0.037199 1 Zn gyyzz
95 0.035937 1 Zn gxxzz
Vector 172 Occ=0.000000D+00 E= 1.935025D+01
MO Center= 1.7D-02, 1.6D-01, 1.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.276737 1 Zn gxyyz 112 -4.503461 1 Zn gxyyz
99 -2.555073 1 Zn gxzzz 114 1.391476 1 Zn gxzzz
92 -0.205287 1 Zn gxxxz 107 0.112974 1 Zn gxxxz
94 0.077665 1 Zn gxxyz 109 -0.042275 1 Zn gxxyz
101 -0.038283 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935145D+01
MO Center= 1.7D-02, 1.6D-01, 9.7D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.412592 1 Zn gxxyy 95 -4.273767 1 Zn gxxzz
108 -2.403278 1 Zn gxxyy 110 2.324734 1 Zn gxxzz
104 0.756977 1 Zn gzzzz 100 -0.689879 1 Zn gyyyy
119 -0.412905 1 Zn gzzzz 115 0.373920 1 Zn gyyyy
102 -0.272623 1 Zn gyyzz 117 0.145937 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935147D+01
MO Center= 1.7D-02, 1.6D-01, 4.9D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.687862 1 Zn gxxyz 109 -4.728831 1 Zn gxxyz
103 -1.616311 1 Zn gyzzz 101 -1.277901 1 Zn gyyyz
118 0.879066 1 Zn gyzzz 116 0.694857 1 Zn gyyyz
97 -0.094801 1 Zn gxyyz 112 0.051592 1 Zn gxyyz
92 0.037670 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935835D+01
MO Center= 1.7D-02, 1.6D-01, 1.5D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.098947 1 Zn gxxxy 98 -3.557953 1 Zn gxyzz
96 -2.897455 1 Zn gxyyy 106 -2.250532 1 Zn gxxxy
113 1.923507 1 Zn gxyzz 111 1.563981 1 Zn gxyyy
93 -0.091717 1 Zn gxxyy 108 0.049784 1 Zn gxxyy
37 -0.037348 1 Zn dxy 189 -0.035131 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.936013D+01
MO Center= 1.7D-02, 1.6D-01, -2.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.101765 1 Zn gxxxz 99 -3.200364 1 Zn gxzzz
97 -2.658142 1 Zn gxyyz 107 -2.251992 1 Zn gxxxz
114 1.729062 1 Zn gxzzz 112 1.433904 1 Zn gxyyz
94 -0.076258 1 Zn gxxyz 109 0.041648 1 Zn gxxyz
38 -0.037307 1 Zn dxz 190 -0.035193 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941198D+01
MO Center= 1.7D-02, 1.6D-01, -3.0D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.936836 1 Zn gxxzz 93 3.778742 1 Zn gxxyy
110 -2.205435 1 Zn gxxzz 108 -2.119305 1 Zn gxxyy
90 -1.323952 1 Zn gxxxx 102 -0.990216 1 Zn gyyzz
105 0.754990 1 Zn gxxxx 104 -0.509152 1 Zn gzzzz
48 0.497682 1 Zn dxx 100 -0.482874 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488829D+01
MO Center= 1.7D-02, 1.6D-01, 1.1D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073107 1 Zn py 71 -4.078262 1 Zn fxxy
76 -4.082824 1 Zn fyyy 78 -4.082838 1 Zn fyzz
61 -3.744936 1 Zn fxxy 66 -3.743186 1 Zn fyyy
68 -3.743207 1 Zn fyzz 22 2.948060 1 Zn py
10 1.761050 1 Zn py 16 1.751355 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.489007D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073532 1 Zn pz 72 -4.078540 1 Zn fxxz
77 -4.083120 1 Zn fyyz 79 -4.083089 1 Zn fzzz
62 -3.744982 1 Zn fxxz 67 -3.743212 1 Zn fyyz
69 -3.743248 1 Zn fzzz 23 2.948370 1 Zn pz
11 1.761091 1 Zn pz 17 1.751545 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502982D+01
MO Center= 1.8D-02, 1.6D-01, -1.1D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.259972 1 Zn px 70 -4.232921 1 Zn fxxx
73 -4.185458 1 Zn fxyy 75 -4.185445 1 Zn fxzz
60 -3.752617 1 Zn fxxx 63 -3.768036 1 Zn fxyy
65 -3.768081 1 Zn fxzz 21 3.085021 1 Zn px
15 1.865416 1 Zn px 9 1.775696 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134649D+01
MO Center= 1.7D-02, 1.6D-01, 4.0D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.347365 1 Zn dyy 47 -11.243392 1 Zn dzz
33 -8.634554 1 Zn dyy 35 8.549745 1 Zn dzz
95 -7.325741 1 Zn gxxzz 100 7.331008 1 Zn gyyyy
93 7.267250 1 Zn gxxyy 104 -7.262154 1 Zn gzzzz
110 -5.418748 1 Zn gxxzz 115 5.426156 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134649D+01
MO Center= 1.7D-02, 1.6D-01, 6.5D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591446 1 Zn dyz 34 -17.184823 1 Zn dyz
94 14.593436 1 Zn gxxyz 101 14.593593 1 Zn gyyyz
103 14.593622 1 Zn gyzzz 109 10.799006 1 Zn gxxyz
116 10.798891 1 Zn gyyyz 118 10.798867 1 Zn gyzzz
40 -9.562471 1 Zn dyz 52 0.297482 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136529D+01
MO Center= 1.7D-02, 1.6D-01, 1.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581893 1 Zn dxy 31 -17.237883 1 Zn dxy
91 14.593013 1 Zn gxxxy 96 14.595908 1 Zn gxyyy
98 14.595919 1 Zn gxyzz 106 10.828419 1 Zn gxxxy
111 10.824436 1 Zn gxyyy 113 10.824424 1 Zn gxyzz
37 -9.515978 1 Zn dxy 49 0.348080 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136705D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582556 1 Zn dxz 32 -17.238393 1 Zn dxz
92 14.593444 1 Zn gxxxz 97 14.596357 1 Zn gxyyz
99 14.596368 1 Zn gxzzz 107 10.828731 1 Zn gxxxz
112 10.824738 1 Zn gxyyz 114 10.824725 1 Zn gxzzz
38 -9.516279 1 Zn dxz 50 0.348084 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140571D+01
MO Center= 1.7D-02, 1.6D-01, 2.7D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027283 1 Zn dxx 30 -10.009435 1 Zn dxx
102 -8.470074 1 Zn gyyzz 90 8.406247 1 Zn gxxxx
47 -6.591547 1 Zn dzz 45 -6.415543 1 Zn dyy
117 -6.348098 1 Zn gyyzz 105 6.268067 1 Zn gxxxx
36 -5.434296 1 Zn dxx 35 5.119231 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674087D+01
MO Center= 1.7D-02, 1.6D-01, 7.3D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978284 1 Zn gxxyy 110 27.979933 1 Zn gxxzz
117 27.972999 1 Zn gyyzz 30 -21.148980 1 Zn dxx
33 -21.147677 1 Zn dyy 35 -21.150285 1 Zn dzz
93 20.627838 1 Zn gxxyy 95 20.630043 1 Zn gxxzz
102 20.624336 1 Zn gyyzz 6 17.223760 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430593D+01
MO Center= 1.7D-02, 1.6D-01, 8.4D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955797 1 Zn s 30 -26.473117 1 Zn dxx
33 -26.403935 1 Zn dyy 35 -26.403861 1 Zn dzz
108 25.679104 1 Zn gxxyy 110 25.679059 1 Zn gxxzz
117 25.651790 1 Zn gyyzz 3 20.813536 1 Zn s
6 20.207053 1 Zn s 5 -15.779067 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942704D+02
MO Center= -1.2D+00, 1.6D-01, 6.9D-16, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.715855 2 S s 122 -1.529343 2 S s
120 -1.367380 2 S s 124 1.029539 2 S s
158 -0.925369 3 S s 159 0.823991 3 S s
125 0.811748 2 S s 123 0.754262 2 S s
157 0.737549 3 S s 161 -0.563827 3 S s
Vector 189 Occ=0.000000D+00 E= 1.943400D+02
MO Center= 1.2D+00, 1.5D-01, -1.3D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.716272 3 S s 159 -1.531628 3 S s
157 -1.367476 3 S s 162 1.053285 3 S s
161 1.015000 3 S s 121 0.925969 2 S s
122 -0.827125 2 S s 160 0.742373 3 S s
120 -0.737671 2 S s 125 0.694751 2 S s
Line search:
step= 1.00 grad=-2.9D-05 hess= 1.3D-05 energy= -2575.577854 mode=downhill
new step= 1.10 predicted energy= -2575.577854
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Zn 30.0000 0.01682741 0.15615820 0.00000000
2 S 16.0000 -2.21544232 0.16881092 0.00000000
3 S 16.0000 2.19861492 0.14922443 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 260.8961653713
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4451886535 18.4688807901 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.54D-06 2.51D-06 2.51D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5778539565 7.67D-04 2.93D-04 66495.9
2 -2575.5778542793 1.83D-04 1.10D-04 66579.3
Total DFT energy = -2575.577854279315
One electron energy = -4088.168800869033
Coulomb energy = 1373.976939087275
Exchange-Corr. energy = -122.282157868898
Nuclear repulsion energy = 260.896165371342
Numeric. integr. density = 60.999999956266
Total iterative time = 96.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475182D+02
MO Center= 1.7D-02, 1.6D-01, -9.7D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914759D+01
MO Center= -2.2D+00, 1.7D-01, 1.4D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654166 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910376D+01
MO Center= 2.2D+00, 1.5D-01, -2.9D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654161 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246625D+01
MO Center= 1.7D-02, 1.6D-01, -2.5D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986445 1 Zn s 3 -0.045041 1 Zn s
4 0.033504 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744372D+01
MO Center= 1.7D-02, 1.6D-01, 3.1D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998884 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744353D+01
MO Center= 1.7D-02, 1.6D-01, -2.9D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998892 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744205D+01
MO Center= 1.7D-02, 1.6D-01, -5.0D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998861 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.227857D+00
MO Center= -2.2D+00, 1.7D-01, 1.1D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588992 2 S s 122 0.522343 2 S s
121 -0.320713 2 S s 120 -0.119651 2 S s
124 0.026781 2 S s
Vector 9 Occ=1.000000D+00 E=-8.185262D+00
MO Center= 2.2D+00, 1.5D-01, -1.3D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590234 3 S s 159 0.521364 3 S s
158 -0.320583 3 S s 157 -0.119614 3 S s
161 0.026772 3 S s
Vector 10 Occ=1.000000D+00 E=-6.196698D+00
MO Center= -2.2D+00, 1.7D-01, -1.1D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.706893 2 S py 127 0.378457 2 S py
137 0.059699 2 S py
Vector 11 Occ=1.000000D+00 E=-6.190212D+00
MO Center= -2.2D+00, 1.7D-01, 3.0D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707053 2 S pz 128 0.378568 2 S pz
138 0.059197 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.182797D+00
MO Center= -2.2D+00, 1.7D-01, -2.6D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707023 2 S px 126 0.378461 2 S px
136 0.060147 2 S px
Vector 13 Occ=1.000000D+00 E=-6.145779D+00
MO Center= 2.2D+00, 1.5D-01, 6.4D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707386 3 S pz 165 0.378399 3 S pz
175 0.058861 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.143779D+00
MO Center= 2.2D+00, 1.5D-01, -5.5D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707216 3 S px 163 0.378180 3 S px
173 0.060482 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141773D+00
MO Center= 2.2D+00, 1.5D-01, -7.8D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707916 3 S py 164 0.377516 3 S py
174 0.059435 3 S py
Vector 16 Occ=1.000000D+00 E=-5.099908D+00
MO Center= 1.6D-02, 1.6D-01, -5.9D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622055 1 Zn s 4 0.315079 1 Zn s
5 -0.146022 1 Zn s 30 0.145890 1 Zn dxx
33 0.145995 1 Zn dyy 35 0.145761 1 Zn dzz
6 0.087491 1 Zn s 48 0.069403 1 Zn dxx
51 0.069109 1 Zn dyy 53 0.069111 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.491317D+00
MO Center= 1.6D-02, 1.6D-01, 4.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984764 1 Zn py 19 -0.026560 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.490576D+00
MO Center= 1.7D-02, 1.6D-01, -4.1D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984898 1 Zn pz 20 -0.026607 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.488965D+00
MO Center= 1.7D-02, 1.6D-01, -4.5D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985634 1 Zn px 18 -0.028102 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.709130D-01
MO Center= -2.0D+00, 1.7D-01, 4.3D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714332 2 S s 123 -0.361414 2 S s
125 0.277044 2 S s 122 -0.220534 2 S s
30 0.136556 1 Zn dxx 121 0.102391 2 S s
154 0.063850 2 S dyy 33 -0.061221 1 Zn dyy
35 -0.061512 1 Zn dzz 139 0.056299 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947003D-01
MO Center= 1.8D+00, 1.5D-01, -5.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658149 3 S s 160 -0.341171 3 S s
162 0.296685 3 S s 159 -0.214060 3 S s
30 0.209755 1 Zn dxx 33 -0.101509 1 Zn dyy
124 -0.100815 2 S s 158 0.098776 3 S s
35 -0.098235 1 Zn dzz 188 0.069258 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.716072D-01
MO Center= 1.2D-02, 1.6D-01, 3.8D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631350 1 Zn dxz 50 0.221761 1 Zn dxz
141 -0.042751 2 S pz 178 0.034306 3 S pz
44 0.033414 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708656D-01
MO Center= 5.8D-03, 1.6D-01, -4.6D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631296 1 Zn dxy 49 0.224354 1 Zn dxy
140 -0.047981 2 S py 43 0.033788 1 Zn dxy
177 0.025427 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689737D-01
MO Center= 1.9D-02, 1.6D-01, 1.1D-09, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884821 1 Zn dyy 35 -0.758394 1 Zn dzz
30 -0.120413 1 Zn dxx 51 0.111272 1 Zn dyy
53 -0.091240 1 Zn dzz 161 0.028288 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688800D-01
MO Center= 1.7D-02, 1.6D-01, -3.5D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658888 1 Zn dyz 52 0.204349 1 Zn dyz
46 0.035392 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641438D-01
MO Center= 1.0D-01, 1.6D-01, -3.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872806 1 Zn dxx 35 -0.565986 1 Zn dzz
33 -0.338790 1 Zn dyy 161 -0.197640 3 S s
124 -0.124106 2 S s 48 0.103713 1 Zn dxx
160 0.096467 3 S s 53 -0.085016 1 Zn dzz
139 0.082756 2 S px 159 0.062334 3 S s
Vector 27 Occ=1.000000D+00 E=-5.843024D-01
MO Center= -1.2D+00, 1.6D-01, -4.9D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437934 2 S px 4 -0.337189 1 Zn s
136 0.217402 2 S px 125 -0.193520 2 S s
3 -0.163985 1 Zn s 35 0.162407 1 Zn dzz
33 0.153470 1 Zn dyy 129 -0.151060 2 S px
176 -0.144550 3 S px 162 -0.141784 3 S s
Vector 28 Occ=1.000000D+00 E=-5.617373D-01
MO Center= -2.1D+00, 1.7D-01, 1.8D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631317 2 S py 137 0.304802 2 S py
143 0.249387 2 S py 130 -0.207471 2 S py
31 0.194740 1 Zn dxy 127 -0.109010 2 S py
134 -0.076892 2 S py 152 0.056049 2 S dxy
16 0.037001 1 Zn py 19 0.033719 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.462760D-01
MO Center= -2.1D+00, 1.7D-01, -3.0D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620526 2 S pz 138 0.301345 2 S pz
144 0.259659 2 S pz 131 -0.204772 2 S pz
32 0.169823 1 Zn dxz 128 -0.107770 2 S pz
135 -0.079238 2 S pz 178 0.060468 3 S pz
153 0.053935 2 S dxz 181 0.042836 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.310021D-01
MO Center= 1.1D+00, 1.5D-01, 1.8D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454295 3 S px 139 0.288373 2 S px
173 0.235010 3 S px 179 0.171737 3 S px
166 -0.161554 3 S px 162 0.143888 3 S s
4 0.142334 1 Zn s 136 0.141078 2 S px
161 0.132600 3 S s 15 -0.116218 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.899896D-01
MO Center= 2.0D+00, 1.5D-01, 3.6D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595641 3 S pz 175 0.291728 3 S pz
181 0.285749 3 S pz 32 -0.204571 1 Zn dxz
168 -0.198778 3 S pz 165 -0.105002 3 S pz
141 -0.083343 2 S pz 172 -0.079322 3 S pz
17 0.051770 1 Zn pz 190 -0.048471 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926365D-01
MO Center= 2.0D+00, 1.5D-01, -5.8D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556132 3 S py 180 0.331224 3 S py
174 0.268417 3 S py 167 -0.187029 3 S py
31 -0.178100 1 Zn dxy 164 -0.099194 3 S py
16 0.083368 1 Zn py 171 -0.083170 3 S py
19 0.073144 1 Zn py 140 -0.050978 2 S py
Vector 33 Occ=0.000000D+00 E=-2.625866D-01
MO Center= -5.3D-02, 1.5D-01, -2.6D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474321 1 Zn s 139 0.322840 2 S px
176 -0.322920 3 S px 7 -0.320804 1 Zn s
30 -0.279335 1 Zn dxx 124 0.228097 2 S s
142 0.227247 2 S px 179 -0.207325 3 S px
161 0.192404 3 S s 173 -0.157967 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108253D-01
MO Center= -2.3D-02, 1.6D-01, -2.4D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.586093 1 Zn pz 17 0.392232 1 Zn pz
20 0.329406 1 Zn pz 178 -0.191909 3 S pz
141 -0.178454 2 S pz 144 -0.162479 2 S pz
181 -0.161610 3 S pz 153 0.160754 2 S dxz
190 -0.130407 3 S dxz 175 -0.091197 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106283D-01
MO Center= 9.5D-03, 1.6D-01, 2.4D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587657 1 Zn py 16 0.391348 1 Zn py
19 0.327778 1 Zn py 177 -0.221639 3 S py
180 -0.193338 3 S py 140 -0.177598 2 S py
152 0.169656 2 S dxy 143 -0.167364 2 S py
189 -0.112679 3 S dxy 174 -0.103497 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293641D-01
MO Center= -1.4D+00, 1.6D-01, 3.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.399465 2 S s 7 -1.085795 1 Zn s
8 0.798796 1 Zn s 4 0.599575 1 Zn s
133 0.411958 2 S px 169 0.378333 3 S s
142 0.347499 2 S px 5 0.252428 1 Zn s
24 0.221248 1 Zn px 124 -0.213221 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169823D-01
MO Center= 9.0D-01, 1.5D-01, 8.4D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545714 1 Zn px 169 0.500559 3 S s
8 0.406239 1 Zn s 162 -0.370519 3 S s
24 0.323631 1 Zn px 7 -0.276400 1 Zn s
161 -0.230133 3 S s 4 0.223209 1 Zn s
125 0.221563 2 S s 124 0.217192 2 S s
Vector 38 Occ=0.000000D+00 E=-9.023294D-02
MO Center= -8.2D-01, 1.6D-01, -1.6D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785234 1 Zn py 134 0.515488 2 S py
25 -0.319609 1 Zn py 16 -0.188236 1 Zn py
152 -0.166162 2 S dxy 19 -0.155717 1 Zn py
171 0.149935 3 S py 140 -0.121417 2 S py
55 0.103386 1 Zn dxy 189 0.083184 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.966732D-02
MO Center= -6.2D-01, 1.6D-01, 1.2D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804058 1 Zn pz 135 0.475566 2 S pz
26 -0.339348 1 Zn pz 17 -0.186448 1 Zn pz
172 0.185456 3 S pz 20 -0.154417 1 Zn pz
153 -0.151079 2 S dxz 141 -0.114735 2 S pz
190 0.098524 3 S dxz 178 -0.071443 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.242156D-02
MO Center= -1.4D+00, 1.7D-01, 1.5D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.677384 2 S px 132 1.473420 2 S s
169 -1.358480 3 S s 24 1.173210 1 Zn px
7 0.567765 1 Zn s 8 -0.515119 1 Zn s
179 0.488624 3 S px 59 -0.402782 1 Zn dzz
170 -0.386444 3 S px 57 -0.345408 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935440D-02
MO Center= 2.4D-01, 1.6D-01, 3.0D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.231081 2 S pz 172 -1.005370 3 S pz
144 -0.307443 2 S pz 181 0.285183 3 S pz
29 -0.268015 1 Zn pz 56 0.195047 1 Zn dxz
141 -0.149964 2 S pz 178 0.144336 3 S pz
153 -0.093438 2 S dxz 190 -0.086664 3 S dxz
Vector 42 Occ=0.000000D+00 E=-5.850047D-02
MO Center= 2.5D-01, 1.5D-01, -6.0D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274945 2 S py 171 -0.936444 3 S py
28 -0.382339 1 Zn py 143 -0.302629 2 S py
180 0.297871 3 S py 55 0.200894 1 Zn dxy
140 -0.149048 2 S py 177 0.147885 3 S py
152 -0.103227 2 S dxy 132 -0.089174 2 S s
Vector 43 Occ=0.000000D+00 E=-5.647460D-02
MO Center= 1.6D+00, 1.6D-01, 2.8D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.289275 2 S s 169 -4.805131 3 S s
24 4.198834 1 Zn px 170 2.531351 3 S px
133 1.765762 2 S px 142 0.799683 2 S px
27 0.559005 1 Zn px 8 -0.396621 1 Zn s
15 0.370409 1 Zn px 125 0.305940 2 S s
Vector 44 Occ=0.000000D+00 E=-4.264818D-02
MO Center= -1.1D-01, 1.6D-01, 7.7D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663748 1 Zn dyz 155 0.364265 2 S dyz
192 0.203252 3 S dyz 52 -0.166747 1 Zn dyz
40 -0.145928 1 Zn dyz 34 -0.116007 1 Zn dyz
149 0.088387 2 S dyz 116 -0.053940 1 Zn gyyyz
118 -0.053985 1 Zn gyzzz 186 0.053645 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.212165D-02
MO Center= -1.3D-01, 1.6D-01, -2.7D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854391 1 Zn dyy 59 -0.799041 1 Zn dzz
132 -0.748006 2 S s 169 0.539074 3 S s
24 -0.486185 1 Zn px 133 -0.310320 2 S px
170 -0.255754 3 S px 156 -0.186758 2 S dzz
154 0.175677 2 S dyy 27 -0.101592 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475448D-02
MO Center= -6.3D-01, 1.5D-01, 9.7D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.404668 1 Zn s 8 -3.546704 1 Zn s
169 1.851478 3 S s 54 -1.607744 1 Zn dxx
59 -1.144336 1 Zn dzz 57 -1.120659 1 Zn dyy
133 -0.979144 2 S px 132 0.918455 2 S s
142 0.735499 2 S px 179 -0.724140 3 S px
Vector 47 Occ=0.000000D+00 E=-2.136358D-02
MO Center= 6.0D-01, 1.5D-01, 2.1D-07, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.403860 3 S s 27 2.327721 1 Zn px
132 2.113918 2 S s 7 -1.266711 1 Zn s
125 -1.037732 2 S s 162 0.714932 3 S s
170 -0.688939 3 S px 8 0.671865 1 Zn s
54 0.436170 1 Zn dxx 179 0.358058 3 S px
Vector 48 Occ=0.000000D+00 E=-2.002158D-02
MO Center= 2.4D-01, 1.5D-01, -1.3D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.962254 3 S pz 29 -1.630435 1 Zn pz
135 1.556538 2 S pz 181 -0.642722 3 S pz
26 -0.515111 1 Zn pz 144 -0.304551 2 S pz
56 0.206973 1 Zn dxz 153 -0.165965 2 S dxz
178 -0.126901 3 S pz 141 -0.096619 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894540D-02
MO Center= 3.7D-01, 1.7D-01, 1.0D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.055252 3 S py 28 -1.610369 1 Zn py
134 1.448543 2 S py 180 -0.741352 3 S py
25 -0.501559 1 Zn py 55 0.279210 1 Zn dxy
143 -0.236392 2 S py 152 -0.185781 2 S dxy
177 -0.143190 3 S py 174 -0.092548 3 S py
Vector 50 Occ=0.000000D+00 E=-1.914356D-03
MO Center= 6.0D-02, 1.5D-01, -4.7D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.260396 1 Zn dxy 143 0.851117 2 S py
180 -0.797332 3 S py 134 -0.587974 2 S py
152 -0.481162 2 S dxy 189 -0.323779 3 S dxy
25 0.261676 1 Zn py 31 -0.196457 1 Zn dxy
28 0.175993 1 Zn py 146 -0.154638 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.594396D-03
MO Center= 4.4D-02, 1.6D-01, 4.6D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.268221 1 Zn dxz 144 0.847820 2 S pz
181 -0.815247 3 S pz 135 -0.491646 2 S pz
153 -0.457196 2 S dxz 190 -0.368409 3 S dxz
32 -0.195753 1 Zn dxz 147 -0.149540 2 S dxz
29 0.137279 1 Zn pz 26 0.134954 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.166020D-02
MO Center= -8.0D-02, 1.4D-01, -3.1D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.440631 1 Zn s 169 -9.882076 3 S s
132 -7.206842 2 S s 170 3.930463 3 S px
133 -3.798604 2 S px 8 -1.685780 1 Zn s
24 1.043067 1 Zn px 57 -1.009014 1 Zn dyy
59 -0.989881 1 Zn dzz 179 0.679937 3 S px
Vector 53 Occ=0.000000D+00 E= 3.527390D-02
MO Center= 3.0D-01, 1.6D-01, -8.5D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.298066 2 S s 24 5.124466 1 Zn px
7 -3.974764 1 Zn s 169 -3.915660 3 S s
142 1.874069 2 S px 179 1.703092 3 S px
27 1.463216 1 Zn px 125 1.100933 2 S s
170 -1.047952 3 S px 15 0.989814 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674202D-02
MO Center= 1.6D-02, 1.7D-01, 9.3D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.678665 1 Zn py 16 -0.911261 1 Zn py
171 -0.755064 3 S py 19 -0.742644 1 Zn py
134 -0.666239 2 S py 28 -0.613824 1 Zn py
13 -0.304361 1 Zn py 88 0.278208 1 Zn fyzz
86 0.275571 1 Zn fyyy 81 0.235999 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.820719D-02
MO Center= 2.3D-02, 1.6D-01, -8.0D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.685155 1 Zn pz 17 -0.910038 1 Zn pz
20 -0.741587 1 Zn pz 172 -0.742673 3 S pz
135 -0.690393 2 S pz 29 -0.603343 1 Zn pz
14 -0.304240 1 Zn pz 89 0.278241 1 Zn fzzz
87 0.275672 1 Zn fyyz 82 0.235532 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.407813D-02
MO Center= -1.7D+00, 1.7D-01, -6.5D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.291990 1 Zn px 132 14.287162 2 S s
169 -14.291562 3 S s 133 5.595956 2 S px
170 4.268617 3 S px 7 2.172808 1 Zn s
162 -1.330133 3 S s 179 1.244619 3 S px
59 -1.037937 1 Zn dzz 57 -1.003042 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864796D-02
MO Center= 1.8D+00, 1.5D-01, 3.8D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.989311 3 S s 24 6.802619 1 Zn px
132 5.730177 2 S s 170 3.892999 3 S px
7 -3.000746 1 Zn s 162 2.444666 3 S s
125 2.350355 2 S s 57 2.280729 1 Zn dyy
59 2.284442 1 Zn dzz 142 2.103534 2 S px
Vector 58 Occ=0.000000D+00 E= 1.342244D-01
MO Center= -1.6D+00, 1.7D-01, 1.9D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451734 2 S dyz 58 -0.496624 1 Zn dyz
192 -0.438739 3 S dyz 149 0.332739 2 S dyz
84 -0.126859 1 Zn fxyz 186 -0.093392 3 S dyz
52 0.039883 1 Zn dyz 40 0.036429 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.348300D-01
MO Center= -1.7D+00, 1.7D-01, -1.4D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744871 2 S dyy 156 -0.708232 2 S dzz
7 0.539541 1 Zn s 57 -0.418477 1 Zn dyy
142 -0.254845 2 S px 169 -0.242925 3 S s
162 -0.234345 3 S s 193 0.227948 3 S dzz
179 0.220304 3 S px 4 -0.201190 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587321D-01
MO Center= -1.8D+00, 1.7D-01, 2.7D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758920 2 S py 134 -2.450892 2 S py
140 -0.815964 2 S py 180 -0.809644 3 S py
28 0.483336 1 Zn py 171 0.393261 3 S py
152 -0.391033 2 S dxy 177 0.332127 3 S py
49 0.147961 1 Zn dxy 25 0.132343 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.618836D-01
MO Center= -1.4D+00, 1.7D-01, -2.6D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.642173 2 S pz 135 -2.270831 2 S pz
181 -1.198495 3 S pz 141 -0.791762 2 S pz
172 0.755758 3 S pz 178 0.420529 3 S pz
29 0.357560 1 Zn pz 153 -0.333160 2 S dxz
50 0.149552 1 Zn dxz 138 -0.124757 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755286D-01
MO Center= -4.4D-01, 1.6D-01, -1.7D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.603404 1 Zn s 54 -7.934129 1 Zn dxx
57 -3.915852 1 Zn dyy 59 -3.900319 1 Zn dzz
142 3.706861 2 S px 179 -3.158032 3 S px
8 -3.042218 1 Zn s 162 3.048994 3 S s
125 2.578033 2 S s 132 2.395284 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924629D-01
MO Center= 1.3D+00, 1.5D-01, 4.3D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.577760 3 S pz 172 2.410101 3 S pz
135 1.280363 2 S pz 144 -1.009125 2 S pz
29 -0.852235 1 Zn pz 178 0.730521 3 S pz
190 -0.634046 3 S dxz 153 0.593339 2 S dxz
141 0.274729 2 S pz 56 0.219914 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.989081D-01
MO Center= 1.6D+00, 1.5D-01, -2.6D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.731426 3 S py 171 -2.444256 3 S py
134 -0.934896 2 S py 177 -0.797889 3 S py
28 0.779717 1 Zn py 189 0.615935 3 S dxy
152 -0.589244 2 S dxy 143 0.572708 2 S py
55 -0.371299 1 Zn dxy 25 0.182899 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234900D-01
MO Center= 1.7D+00, 1.5D-01, 2.5D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483647 3 S dyz 58 -0.664841 1 Zn dyz
155 0.409150 2 S dyz 186 0.328676 3 S dyz
149 0.101233 2 S dyz 84 0.092777 1 Zn fxyz
52 0.071706 1 Zn dyz 40 0.049282 1 Zn dyz
109 0.025757 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274819D-01
MO Center= 1.8D+00, 1.5D-01, -6.1D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.225994 3 S s 24 -0.942815 1 Zn px
7 -0.937252 1 Zn s 193 -0.755806 3 S dzz
191 0.723122 3 S dyy 132 -0.648712 2 S s
59 0.564188 1 Zn dzz 179 -0.510441 3 S px
142 -0.310534 2 S px 156 -0.195657 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.401224D-01
MO Center= 4.3D-01, 1.5D-01, -5.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.580545 1 Zn px 169 -14.286129 3 S s
132 12.267933 2 S s 179 4.267218 3 S px
142 3.500269 2 S px 162 -1.850822 3 S s
27 1.678431 1 Zn px 170 1.570731 3 S px
133 1.308430 2 S px 54 1.000929 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.573801D-01
MO Center= -1.7D-01, 1.6D-01, 1.3D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.684203 2 S pz 181 1.447560 3 S pz
172 -1.255783 3 S pz 135 -1.247814 2 S pz
153 0.988439 2 S dxz 190 -0.763915 3 S dxz
56 0.486267 1 Zn dxz 17 -0.479992 1 Zn pz
29 0.475098 1 Zn pz 178 -0.455839 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.575546D-01
MO Center= -2.5D-01, 1.6D-01, -1.1D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.771297 2 S py 180 1.375513 3 S py
134 -1.264352 2 S py 171 -1.260093 3 S py
152 1.029623 2 S dxy 55 0.776797 1 Zn dxy
189 -0.677647 3 S dxy 177 -0.487358 3 S py
28 0.482530 1 Zn py 16 -0.465709 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796869D-01
MO Center= -4.6D-01, 1.6D-01, 3.1D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.208875 1 Zn s 169 -9.714025 3 S s
125 4.892110 2 S s 24 4.852864 1 Zn px
132 -3.920911 2 S s 170 3.933024 3 S px
57 -2.595478 1 Zn dyy 59 -2.592047 1 Zn dzz
124 -1.660678 2 S s 133 -1.574416 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025776D-01
MO Center= 5.0D-01, 1.5D-01, 2.8D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.381321 1 Zn px 132 9.044287 2 S s
7 -8.270038 1 Zn s 162 -6.234068 3 S s
125 5.065705 2 S s 133 3.216517 2 S px
169 -2.226038 3 S s 161 1.959053 3 S s
188 1.600184 3 S dxx 57 1.313930 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679755D-01
MO Center= 3.5D-01, 1.6D-01, -4.1D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.686037 1 Zn dxz 181 -1.785961 3 S pz
144 1.515822 2 S pz 50 -1.230892 1 Zn dxz
190 1.082666 3 S dxz 153 0.838498 2 S dxz
172 0.597391 3 S pz 32 0.564697 1 Zn dxz
135 -0.453651 2 S pz 38 -0.335551 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.712001D-01
MO Center= 5.5D-01, 1.6D-01, 3.8D-07, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.625537 1 Zn dxy 180 -1.805357 3 S py
143 1.433878 2 S py 49 -1.250676 1 Zn dxy
189 1.148088 3 S dxy 152 0.745917 2 S dxy
171 0.616310 3 S py 31 0.577622 1 Zn dxy
134 -0.411654 2 S py 37 -0.336629 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.902325D-01
MO Center= -1.5D-01, 1.6D-01, 1.4D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.507105 1 Zn dxx 4 2.563111 1 Zn s
5 2.409128 1 Zn s 169 -2.130071 3 S s
132 -1.793312 2 S s 57 1.673461 1 Zn dyy
59 1.651295 1 Zn dzz 133 -1.260182 2 S px
170 1.237718 3 S px 162 -0.998295 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019330D-01
MO Center= 1.6D-02, 1.6D-01, 1.0D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709821 1 Zn dyz 58 -1.547993 1 Zn dyz
34 -1.363292 1 Zn dyz 40 0.659053 1 Zn dyz
109 0.275764 1 Zn gxxyz 116 0.275376 1 Zn gyyyz
118 0.275003 1 Zn gyzzz 46 -0.218605 1 Zn dyz
103 0.025126 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.020687D-01
MO Center= 1.6D-02, 1.6D-01, -2.6D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.369887 1 Zn dyy 53 -1.339506 1 Zn dzz
57 -0.811458 1 Zn dyy 59 0.736678 1 Zn dzz
35 0.697679 1 Zn dzz 33 -0.665243 1 Zn dyy
41 -0.338499 1 Zn dzz 39 0.320364 1 Zn dyy
162 -0.188567 3 S s 125 -0.145348 2 S s
Vector 77 Occ=0.000000D+00 E= 5.386538D-01
MO Center= -9.0D-01, 1.6D-01, -4.9D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.252846 2 S s 162 11.284152 3 S s
54 -8.290935 1 Zn dxx 4 6.060307 1 Zn s
142 4.886969 2 S px 5 4.622354 1 Zn s
179 -2.956198 3 S px 124 -2.920983 2 S s
59 2.148871 1 Zn dzz 57 2.126908 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.609602D-01
MO Center= 9.3D-01, 1.5D-01, -1.2D-08, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.836729 3 S s 179 -3.774912 3 S px
4 3.623724 1 Zn s 5 3.372390 1 Zn s
7 -2.898896 1 Zn s 15 -2.868325 1 Zn px
57 2.276825 1 Zn dyy 59 2.277125 1 Zn dzz
18 -2.215106 1 Zn px 125 -2.206914 2 S s
Vector 79 Occ=0.000000D+00 E= 6.068244D-01
MO Center= 9.2D-02, 1.6D-01, 3.7D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792164 1 Zn dxy 31 -1.293702 1 Zn dxy
55 -1.227656 1 Zn dxy 189 0.801819 3 S dxy
152 0.650811 2 S dxy 37 0.623601 1 Zn dxy
111 0.261372 1 Zn gxyyy 113 0.260843 1 Zn gxyzz
106 0.250431 1 Zn gxxxy 171 0.230530 3 S py
Vector 80 Occ=0.000000D+00 E= 6.087361D-01
MO Center= 6.5D-02, 1.6D-01, -3.5D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.802970 1 Zn dxz 32 -1.297082 1 Zn dxz
56 -1.248834 1 Zn dxz 190 0.773069 3 S dxz
153 0.659436 2 S dxz 38 0.624570 1 Zn dxz
112 0.262383 1 Zn gxyyz 114 0.261849 1 Zn gxzzz
107 0.251552 1 Zn gxxxz 172 0.233074 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.250301D-01
MO Center= 2.1D-01, 1.6D-01, -1.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.546540 1 Zn s 54 -12.460436 1 Zn dxx
162 9.332451 3 S s 5 -8.194406 1 Zn s
57 -7.580312 1 Zn dyy 59 -7.584862 1 Zn dzz
125 6.959044 2 S s 4 -6.375856 1 Zn s
179 -3.478718 3 S px 3 -3.277222 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.512568D-01
MO Center= 1.7D-02, 1.6D-01, -1.5D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.567437 1 Zn fxxy 16 1.552772 1 Zn py
25 -1.391649 1 Zn py 86 -1.386706 1 Zn fyyy
88 -1.382453 1 Zn fyzz 19 0.972557 1 Zn py
13 0.878048 1 Zn py 171 0.384796 3 S py
134 0.363593 2 S py 22 -0.353402 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.552433D-01
MO Center= 1.6D-02, 1.6D-01, 1.5D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.567844 1 Zn fxxz 17 1.552040 1 Zn pz
26 -1.388631 1 Zn pz 87 -1.388369 1 Zn fyyz
89 -1.383490 1 Zn fzzz 20 0.971623 1 Zn pz
14 0.877644 1 Zn pz 172 0.382686 3 S pz
135 0.363390 2 S pz 23 -0.353350 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.114765D-01
MO Center= 7.8D-02, 1.6D-01, -6.2D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.530445 1 Zn px 169 -7.130329 3 S s
132 6.274681 2 S s 170 2.190047 3 S px
15 -1.989877 1 Zn px 133 1.865803 2 S px
80 1.705187 1 Zn fxxx 83 1.675128 1 Zn fxyy
85 1.668947 1 Zn fxzz 125 1.620542 2 S s
Vector 85 Occ=0.000000D+00 E= 9.797280D-01
MO Center= 2.4D-02, 1.5D-01, -1.1D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.885183 1 Zn s 5 4.323213 1 Zn s
54 3.457588 1 Zn dxx 132 -2.854668 2 S s
7 2.718023 1 Zn s 48 -2.476867 1 Zn dxx
125 2.483256 2 S s 162 2.439679 3 S s
169 -2.153232 3 S s 57 1.855385 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.264617D+00
MO Center= -4.8D-01, 1.6D-01, 2.9D-09, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.722581 2 S s 162 -6.475652 3 S s
24 3.161399 1 Zn px 151 -3.086874 2 S dxx
154 -3.053728 2 S dyy 156 -3.046222 2 S dzz
191 2.290404 3 S dyy 193 2.294932 3 S dzz
188 2.222989 3 S dxx 123 -1.221063 2 S s
Vector 87 Occ=0.000000D+00 E= 1.341319D+00
MO Center= -7.9D-01, 1.6D-01, 1.4D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.378773 2 S py 143 -1.316082 2 S py
81 1.289104 1 Zn fxxy 137 -1.239201 2 S py
134 0.883179 2 S py 180 -0.714937 3 S py
177 0.608307 3 S py 174 -0.584277 3 S py
171 0.554476 3 S py 86 -0.511136 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.345839D+00
MO Center= -5.2D-01, 1.6D-01, -1.5D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.327924 1 Zn fxxz 141 1.261573 2 S pz
144 -1.223192 2 S pz 138 -1.139287 2 S pz
135 0.834791 2 S pz 181 -0.835611 3 S pz
178 0.753536 3 S pz 175 -0.708390 3 S pz
172 0.622606 3 S pz 87 -0.546177 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.376320D+00
MO Center= 1.6D-02, 1.6D-01, -2.5D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.950963 1 Zn fxyz 74 -0.273810 1 Zn fxyz
149 0.243490 2 S dyz 186 -0.228777 3 S dyz
64 0.108667 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.376365D+00
MO Center= 1.6D-02, 1.6D-01, 1.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.987157 1 Zn fxyy 85 -1.963216 1 Zn fxzz
125 0.210291 2 S s 162 0.200494 3 S s
73 -0.137253 1 Zn fxyy 7 0.135841 1 Zn s
75 0.136489 1 Zn fxzz 150 -0.131303 2 S dzz
185 -0.121766 3 S dyy 54 -0.117224 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 1.384834D+00
MO Center= 1.7D-02, 1.6D-01, 2.6D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.458465 1 Zn fyzz 86 -0.822039 1 Zn fyyy
78 -0.166112 1 Zn fyzz 19 0.074288 1 Zn py
16 -0.069114 1 Zn py 68 0.067878 1 Zn fyzz
76 0.055290 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.384835D+00
MO Center= 1.7D-02, 1.6D-01, 2.5D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.447786 1 Zn fyyz 89 -0.832664 1 Zn fzzz
77 -0.167363 1 Zn fyyz 20 0.077669 1 Zn pz
67 0.067596 1 Zn fyyz 17 -0.064517 1 Zn pz
79 0.054035 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.432594D+00
MO Center= 4.7D-01, 1.5D-01, 9.9D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.229132 3 S s 125 12.039187 2 S s
7 6.908184 1 Zn s 54 -6.471923 1 Zn dxx
188 -4.012924 3 S dxx 191 -3.449944 3 S dyy
193 -3.457528 3 S dzz 151 -3.289152 2 S dxx
132 -2.829776 2 S s 154 -2.804105 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.442899D+00
MO Center= 1.8D-01, 1.6D-01, 3.8D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.454046 3 S pz 141 1.352385 2 S pz
175 1.304605 3 S pz 181 1.215970 3 S pz
138 -1.180358 2 S pz 144 -1.072952 2 S pz
172 -0.668944 3 S pz 135 0.564195 2 S pz
82 -0.424579 1 Zn fxxz 50 0.420140 1 Zn dxz
Vector 95 Occ=0.000000D+00 E= 1.446048D+00
MO Center= 2.6D-01, 1.6D-01, -3.2D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.423443 3 S py 140 -1.290773 2 S py
174 -1.296493 3 S py 180 -1.207902 3 S py
137 1.117352 2 S py 143 1.012855 2 S py
171 0.669939 3 S py 81 0.662096 1 Zn fxxy
134 -0.524807 2 S py 49 -0.398503 1 Zn dxy
Vector 96 Occ=0.000000D+00 E= 1.550475D+00
MO Center= -2.8D-01, 1.6D-01, 1.2D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.166599 1 Zn s 5 2.400260 1 Zn s
169 2.235015 3 S s 7 -2.111613 1 Zn s
24 -1.959024 1 Zn px 132 -1.766116 2 S s
54 1.666132 1 Zn dxx 57 1.555962 1 Zn dyy
59 1.557194 1 Zn dzz 142 -1.562694 2 S px
Vector 97 Occ=0.000000D+00 E= 1.597693D+00
MO Center= 1.3D-01, 1.6D-01, -8.7D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.425455 1 Zn s 5 11.206259 1 Zn s
7 -9.433682 1 Zn s 54 8.775737 1 Zn dxx
57 7.410156 1 Zn dyy 59 7.409713 1 Zn dzz
3 6.968412 1 Zn s 48 5.965636 1 Zn dxx
51 5.171660 1 Zn dyy 53 5.169129 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.600808D+00
MO Center= 3.4D-01, 1.6D-01, 4.7D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.756883 1 Zn fxxz 178 -1.251384 3 S pz
175 1.020749 3 S pz 181 0.995726 3 S pz
141 -0.917234 2 S pz 144 0.770786 2 S pz
138 0.736685 2 S pz 172 -0.651364 3 S pz
135 -0.521648 2 S pz 89 -0.511379 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.602324D+00
MO Center= 5.3D-01, 1.6D-01, 9.6D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.711229 1 Zn fxxy 177 -1.343583 3 S py
174 1.109017 3 S py 180 1.066503 3 S py
140 -0.839918 2 S py 143 0.716269 2 S py
171 -0.691627 3 S py 137 0.669458 2 S py
4 0.590750 1 Zn s 88 -0.497709 1 Zn fyzz
Vector 100 Occ=0.000000D+00 E= 1.832349D+00
MO Center= -1.5D+00, 1.7D-01, 1.7D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.902525 1 Zn dxx 48 1.704603 1 Zn dxx
162 -1.578614 3 S s 139 -1.293150 2 S px
125 -1.251518 2 S s 4 1.239511 1 Zn s
176 1.170315 3 S px 3 0.884233 1 Zn s
148 0.875719 2 S dyy 169 -0.790742 3 S s
Vector 101 Occ=0.000000D+00 E= 1.834804D+00
MO Center= -2.2D+00, 1.7D-01, -2.0D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.901415 2 S dyz 155 -1.221639 2 S dyz
84 -0.589214 1 Zn fxyz 58 0.147159 1 Zn dyz
186 -0.042333 3 S dyz
Vector 102 Occ=0.000000D+00 E= 1.839429D+00
MO Center= -9.2D-01, 1.6D-01, -1.8D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.470414 1 Zn dxx 48 2.343929 1 Zn dxx
162 -2.016520 3 S s 139 -1.783637 2 S px
176 1.628370 3 S px 4 1.563109 1 Zn s
125 -1.544891 2 S s 3 1.152336 1 Zn s
169 -1.046307 3 S s 136 0.928634 2 S px
Vector 103 Occ=0.000000D+00 E= 1.902678D+00
MO Center= 2.2D+00, 1.5D-01, -1.2D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.907033 3 S dyz 192 -1.217942 3 S dyz
84 0.530950 1 Zn fxyz 58 0.151285 1 Zn dyz
149 0.073349 2 S dyz 155 -0.055352 2 S dyz
Vector 104 Occ=0.000000D+00 E= 1.904299D+00
MO Center= 2.2D+00, 1.5D-01, 1.9D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.958328 3 S dzz 185 0.945646 3 S dyy
191 -0.608991 3 S dyy 193 0.607382 3 S dzz
83 0.369761 1 Zn fxyy 24 0.237577 1 Zn px
169 -0.233982 3 S s 85 -0.160529 1 Zn fxzz
132 0.148745 2 S s 139 -0.104002 2 S px
Vector 105 Occ=0.000000D+00 E= 1.962086D+00
MO Center= 4.0D-01, 1.5D-01, 5.8D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.044354 1 Zn px 169 -3.948703 3 S s
132 3.886380 2 S s 125 2.160706 2 S s
85 2.143738 1 Zn fxzz 83 2.120612 1 Zn fxyy
176 -1.843932 3 S px 15 -1.378584 1 Zn px
18 -1.033402 1 Zn px 188 1.003467 3 S dxx
Vector 106 Occ=0.000000D+00 E= 2.001069D+00
MO Center= -1.9D+00, 1.7D-01, -7.4D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.836811 2 S dxy 152 -1.578679 2 S dxy
81 0.900543 1 Zn fxxy 55 -0.455928 1 Zn dxy
49 -0.394699 1 Zn dxy 86 -0.367020 1 Zn fyyy
88 -0.367968 1 Zn fyzz 37 -0.359954 1 Zn dxy
31 0.347712 1 Zn dxy 143 -0.310580 2 S py
Vector 107 Occ=0.000000D+00 E= 2.010497D+00
MO Center= -1.9D+00, 1.7D-01, 2.4D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.820419 2 S dxz 153 -1.560384 2 S dxz
82 0.923803 1 Zn fxxz 56 -0.424944 1 Zn dxz
87 -0.376845 1 Zn fyyz 89 -0.377744 1 Zn fzzz
50 -0.364099 1 Zn dxz 38 -0.329914 1 Zn dxz
32 0.319856 1 Zn dxz 144 -0.291756 2 S pz
Vector 108 Occ=0.000000D+00 E= 2.055769D+00
MO Center= 1.8D+00, 1.5D-01, 2.1D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.842300 3 S dxz 190 -1.641570 3 S dxz
38 -0.952891 1 Zn dxz 32 0.868257 1 Zn dxz
50 -0.867439 1 Zn dxz 82 -0.595226 1 Zn fxxz
56 -0.502256 1 Zn dxz 153 -0.417936 2 S dxz
147 0.413618 2 S dxz 181 0.387896 3 S pz
Vector 109 Occ=0.000000D+00 E= 2.060909D+00
MO Center= 1.9D+00, 1.5D-01, -1.7D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.852838 3 S dxy 189 -1.647188 3 S dxy
37 -0.997559 1 Zn dxy 31 0.904020 1 Zn dxy
49 -0.883783 1 Zn dxy 81 -0.628056 1 Zn fxxy
55 -0.460131 1 Zn dxy 180 0.369067 3 S py
111 -0.356060 1 Zn gxyyy 113 -0.356235 1 Zn gxyzz
Vector 110 Occ=0.000000D+00 E= 2.085234D+00
MO Center= 1.7D-02, 1.6D-01, 2.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.677759 1 Zn dyz 34 -3.923599 1 Zn dyz
52 2.359016 1 Zn dyz 109 1.509253 1 Zn gxxyz
116 1.508136 1 Zn gyyyz 118 1.509629 1 Zn gyzzz
46 -1.369721 1 Zn dyz 58 -0.786513 1 Zn dyz
94 0.212956 1 Zn gxxyz 101 0.213383 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.085267D+00
MO Center= 1.7D-02, 1.6D-01, -9.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351132 1 Zn dyy 41 -2.326495 1 Zn dzz
33 -1.969330 1 Zn dyy 35 1.954174 1 Zn dzz
51 1.177108 1 Zn dyy 53 -1.181937 1 Zn dzz
115 0.759268 1 Zn gyyyy 108 0.753556 1 Zn gxxyy
110 -0.755653 1 Zn gxxzz 119 -0.749564 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.161363D+00
MO Center= 6.4D-02, 1.6D-01, 9.9D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.789376 1 Zn dxy 31 -4.063547 1 Zn dxy
49 2.725638 1 Zn dxy 111 1.533364 1 Zn gxyyy
113 1.535146 1 Zn gxyzz 106 1.523881 1 Zn gxxxy
43 -1.405731 1 Zn dxy 55 -1.360452 1 Zn dxy
183 0.319617 3 S dxy 180 0.313901 3 S py
Vector 113 Occ=0.000000D+00 E= 2.164389D+00
MO Center= 5.3D-02, 1.6D-01, -9.8D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.799347 1 Zn dxz 32 -4.073126 1 Zn dxz
50 2.735640 1 Zn dxz 112 1.535488 1 Zn gxyyz
114 1.537278 1 Zn gxzzz 107 1.525779 1 Zn gxxxz
44 -1.408501 1 Zn dxz 56 -1.355458 1 Zn dxz
181 0.308993 3 S pz 144 -0.296430 2 S pz
Vector 114 Occ=0.000000D+00 E= 2.215125D+00
MO Center= -2.6D-01, 1.6D-01, 8.5D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.663077 1 Zn dxx 4 -3.721585 1 Zn s
5 -3.278165 1 Zn s 139 -2.516818 2 S px
125 -2.395050 2 S s 176 2.283873 3 S px
162 -2.150936 3 S s 36 2.098931 1 Zn dxx
35 1.828109 1 Zn dzz 33 1.804669 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.309088D+00
MO Center= 1.5D-01, 1.6D-01, 1.8D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.324619 1 Zn px 162 -2.292859 3 S s
125 1.918570 2 S s 18 1.778219 1 Zn px
83 -1.778708 1 Zn fxyy 85 -1.780201 1 Zn fxzz
176 1.758093 3 S px 188 -1.367356 3 S dxx
124 -1.109285 2 S s 139 1.102746 2 S px
Vector 116 Occ=0.000000D+00 E= 2.472048D+00
MO Center= 2.0D-01, 1.6D-01, 1.3D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.543017 3 S s 125 3.956668 2 S s
54 -3.878700 1 Zn dxx 36 2.445033 1 Zn dxx
7 -2.273947 1 Zn s 30 -2.262441 1 Zn dxx
169 1.820874 3 S s 161 -1.576181 3 S s
179 -1.429136 3 S px 132 1.396626 2 S s
Vector 117 Occ=0.000000D+00 E= 3.564295D+00
MO Center= -8.6D-01, 1.6D-01, 5.1D-12, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.860687 2 S s 124 6.209825 2 S s
161 -4.012972 3 S s 162 -3.426427 3 S s
151 -3.040033 2 S dxx 154 -2.984179 2 S dyy
156 -2.982274 2 S dzz 123 -2.566774 2 S s
145 -2.313184 2 S dxx 148 -2.307571 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.687276D+00
MO Center= 7.8D-01, 1.6D-01, 5.5D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.385565 3 S s 125 7.205256 2 S s
161 5.994699 3 S s 7 5.659012 1 Zn s
124 4.021631 2 S s 54 -3.883890 1 Zn dxx
188 -3.611446 3 S dxx 191 -3.423943 3 S dyy
193 -3.425485 3 S dzz 160 -2.728790 3 S s
Vector 119 Occ=0.000000D+00 E= 3.737203D+00
MO Center= 1.7D-02, 1.6D-01, -1.0D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.464694 1 Zn fxxy 76 1.412976 1 Zn fyyy
78 1.407999 1 Zn fyzz 13 -1.218079 1 Zn py
86 -0.937384 1 Zn fyyy 88 -0.935531 1 Zn fyzz
81 -0.924348 1 Zn fxxy 16 0.544143 1 Zn py
25 -0.510152 1 Zn py 22 -0.398500 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.740211D+00
MO Center= 1.7D-02, 1.6D-01, 9.4D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464899 1 Zn fxxz 77 1.414280 1 Zn fyyz
79 1.409307 1 Zn fzzz 14 -1.216503 1 Zn pz
87 -0.939056 1 Zn fyyz 89 -0.937195 1 Zn fzzz
82 -0.925915 1 Zn fxxz 17 0.545016 1 Zn pz
26 -0.510075 1 Zn pz 23 -0.397463 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940352D+00
MO Center= 8.0D-02, 1.6D-01, -8.9D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.357444 1 Zn px 162 -1.794256 3 S s
132 1.734221 2 S s 161 -1.673140 3 S s
169 -1.601566 3 S s 73 -1.518243 1 Zn fxyy
75 -1.509875 1 Zn fxzz 70 -1.241447 1 Zn fxxx
12 1.180229 1 Zn px 124 1.127100 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192899D+00
MO Center= 1.0D-02, 1.6D-01, 3.4D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.478839 1 Zn s 3 14.642424 1 Zn s
48 11.371407 1 Zn dxx 51 11.009999 1 Zn dyy
53 11.009691 1 Zn dzz 6 -10.601756 1 Zn s
5 9.306546 1 Zn s 7 -6.324905 1 Zn s
54 6.209476 1 Zn dxx 57 6.139137 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665585D+00
MO Center= 1.7D-02, 1.6D-01, -8.3D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.833838 1 Zn fyzz 88 -1.563123 1 Zn fyzz
76 -0.946300 1 Zn fyyy 86 0.526871 1 Zn fyyy
68 0.158667 1 Zn fyzz 66 -0.052999 1 Zn fyyy
19 -0.038937 1 Zn py 16 0.034699 1 Zn py
Vector 124 Occ=0.000000D+00 E= 4.665585D+00
MO Center= 1.7D-02, 1.6D-01, -8.5D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.837004 1 Zn fyyz 87 -1.565291 1 Zn fyyz
79 -0.943135 1 Zn fzzz 89 0.524703 1 Zn fzzz
67 0.158737 1 Zn fyyz 69 -0.052928 1 Zn fzzz
20 -0.038599 1 Zn pz 17 0.034124 1 Zn pz
Vector 125 Occ=0.000000D+00 E= 4.675130D+00
MO Center= 1.7D-02, 1.6D-01, -4.2D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635202 1 Zn fxyz 84 -2.584118 1 Zn fxyz
64 0.259973 1 Zn fxyz 192 0.083410 3 S dyz
155 -0.073785 2 S dyz 186 -0.044356 3 S dyz
149 0.040485 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675140D+00
MO Center= 1.7D-02, 1.6D-01, -1.1D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.318876 1 Zn fxyy 75 -2.316306 1 Zn fxzz
83 -1.294842 1 Zn fxyy 85 1.289288 1 Zn fxzz
63 0.129920 1 Zn fxyy 65 -0.130052 1 Zn fxzz
191 0.042997 3 S dyy 193 -0.040479 3 S dzz
154 -0.038540 2 S dyy 156 0.035245 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790943D+00
MO Center= 1.9D-02, 1.6D-01, 3.0D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.969157 1 Zn fxxy 81 -1.803190 1 Zn fxxy
78 -0.773036 1 Zn fyzz 76 -0.757091 1 Zn fyyy
88 0.563378 1 Zn fyzz 86 0.554495 1 Zn fyyy
189 -0.280269 3 S dxy 152 0.254844 2 S dxy
61 0.169566 1 Zn fxxy 177 0.142250 3 S py
Vector 128 Occ=0.000000D+00 E= 4.792755D+00
MO Center= 1.9D-02, 1.6D-01, -3.0D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.968677 1 Zn fxxz 82 -1.803445 1 Zn fxxz
79 -0.765531 1 Zn fzzz 77 -0.749858 1 Zn fyyz
89 0.559376 1 Zn fzzz 87 0.550645 1 Zn fyyz
190 -0.279823 3 S dxz 153 0.255379 2 S dxz
62 0.169739 1 Zn fxxz 178 0.141804 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092202D+00
MO Center= 1.7D-02, 1.6D-01, 1.7D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.978882 1 Zn fxyy 85 1.985165 1 Zn fxzz
75 -1.717086 1 Zn fxzz 73 -1.706744 1 Zn fxyy
70 1.469771 1 Zn fxxx 15 -1.190480 1 Zn px
24 1.182065 1 Zn px 162 1.080067 3 S s
169 -1.082481 3 S s 132 0.910648 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993252D+00
MO Center= 1.7D-02, 1.6D-01, 1.4D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.290357 1 Zn dyz 40 -3.932920 1 Zn dyz
109 -3.378887 1 Zn gxxyz 116 -3.392421 1 Zn gyyyz
118 -3.388831 1 Zn gyzzz 46 1.671894 1 Zn dyz
52 -1.348254 1 Zn dyz 58 0.400150 1 Zn dyz
94 -0.064858 1 Zn gxxyz 103 -0.062957 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993259D+00
MO Center= 1.7D-02, 1.6D-01, 2.6D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.652703 1 Zn dyy 35 -2.637617 1 Zn dzz
39 -1.979694 1 Zn dyy 41 1.953204 1 Zn dzz
115 -1.705966 1 Zn gyyyy 108 -1.693446 1 Zn gxxyy
110 1.685393 1 Zn gxxzz 119 1.684631 1 Zn gzzzz
45 0.844256 1 Zn dyy 47 -0.827625 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051439D+00
MO Center= 1.6D-02, 1.6D-01, 1.3D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519930 1 Zn dxy 37 -4.161647 1 Zn dxy
111 -3.508859 1 Zn gxyyy 113 -3.505359 1 Zn gxyzz
106 -3.414692 1 Zn gxxxy 43 1.753035 1 Zn dxy
49 -1.620319 1 Zn dxy 55 0.663404 1 Zn dxy
180 -0.110864 3 S py 143 0.108649 2 S py
Vector 133 Occ=0.000000D+00 E= 6.053528D+00
MO Center= 1.6D-02, 1.6D-01, -1.3D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.521296 1 Zn dxz 38 -4.163170 1 Zn dxz
112 -3.510145 1 Zn gxyyz 114 -3.506653 1 Zn gxzzz
107 -3.416120 1 Zn gxxxz 44 1.753521 1 Zn dxz
50 -1.620934 1 Zn dxz 56 0.663427 1 Zn dxz
181 -0.110856 3 S pz 144 0.108654 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213604D+00
MO Center= 1.9D-02, 1.6D-01, 6.2D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.595228 1 Zn dxx 36 -2.868105 1 Zn dxx
54 2.281094 1 Zn dxx 162 -2.191151 3 S s
105 -2.103215 1 Zn gxxxx 117 2.110355 1 Zn gyyzz
125 -1.907264 2 S s 35 -1.810688 1 Zn dzz
33 -1.785691 1 Zn dyy 48 -1.522035 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082652D+00
MO Center= 1.7D-02, 1.6D-01, 9.3D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.878420 1 Zn gyyzz 115 -0.872539 1 Zn gyyyy
102 -0.708879 1 Zn gyyzz 108 0.702092 1 Zn gxxyy
119 -0.663878 1 Zn gzzzz 110 -0.565246 1 Zn gxxzz
4 -0.456518 1 Zn s 48 -0.169163 1 Zn dxx
51 -0.165153 1 Zn dyy 53 -0.165722 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082676D+00
MO Center= 1.7D-02, 1.6D-01, 9.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.417325 1 Zn gyyyz 118 -2.995569 1 Zn gyzzz
109 -1.280819 1 Zn gxxyz 101 -0.526166 1 Zn gyyyz
103 0.460297 1 Zn gyzzz 94 0.196569 1 Zn gxxyz
112 0.055260 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084455D+00
MO Center= 1.7D-02, 1.6D-01, 9.7D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.740170 1 Zn gxyzz 111 -2.450792 1 Zn gxyyy
98 -1.035564 1 Zn gxyzz 96 0.378131 1 Zn gxyyy
106 0.216792 1 Zn gxxxy 108 -0.038584 1 Zn gxxyy
91 -0.032110 1 Zn gxxxy 110 0.032132 1 Zn gxxzz
117 -0.028224 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084461D+00
MO Center= 1.7D-02, 1.6D-01, 1.1D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.026587 1 Zn gxyyz 114 -2.169127 1 Zn gxzzz
97 -1.081798 1 Zn gxyyz 99 0.332626 1 Zn gxzzz
107 -0.184090 1 Zn gxxxz 109 0.070589 1 Zn gxxyz
116 -0.030969 1 Zn gyyyz 92 0.027237 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085145D+00
MO Center= 1.7D-02, 1.6D-01, -4.4D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.664129 1 Zn gxxyy 110 -3.613115 1 Zn gxxzz
117 -0.863391 1 Zn gyyzz 119 0.730295 1 Zn gzzzz
93 -0.573789 1 Zn gxxyy 95 0.544841 1 Zn gxxzz
115 -0.477677 1 Zn gyyyy 102 0.123484 1 Zn gyyzz
104 -0.117454 1 Zn gzzzz 4 0.093027 1 Zn s
Vector 140 Occ=0.000000D+00 E= 7.085163D+00
MO Center= 1.7D-02, 1.6D-01, -8.3D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.275605 1 Zn gxxyz 118 -1.771700 1 Zn gyzzz
94 -1.118377 1 Zn gxxyz 116 -0.643723 1 Zn gyyyz
103 0.273442 1 Zn gyzzz 101 0.099947 1 Zn gyyyz
112 -0.078565 1 Zn gxyyz 107 0.031789 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.096044D+00
MO Center= 1.7D-02, 1.6D-01, -3.4D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548486 1 Zn gxxxy 113 -2.952153 1 Zn gxyzz
111 -2.392471 1 Zn gxyyy 91 -0.528769 1 Zn gxxxy
98 0.468645 1 Zn gxyzz 96 0.382677 1 Zn gxyyy
31 -0.145324 1 Zn dxy 37 0.123266 1 Zn dxy
49 0.092490 1 Zn dxy 189 0.084365 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098113D+00
MO Center= 1.7D-02, 1.6D-01, 2.9D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549646 1 Zn gxxxz 114 -2.653561 1 Zn gxzzz
112 -2.178474 1 Zn gxyyz 92 -0.528921 1 Zn gxxxz
99 0.422467 1 Zn gxzzz 97 0.349511 1 Zn gxyyz
32 -0.144118 1 Zn dxz 38 0.122472 1 Zn dxz
50 0.092193 1 Zn dxz 190 0.084255 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178872D+00
MO Center= 1.7D-02, 1.6D-01, -1.5D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.866803 1 Zn gxxzz 108 2.764047 1 Zn gxxyy
105 -1.511291 1 Zn gxxxx 117 -0.978607 1 Zn gyyzz
3 0.743877 1 Zn s 48 -0.670558 1 Zn dxx
4 0.644343 1 Zn s 5 0.644658 1 Zn s
95 -0.607951 1 Zn gxxzz 93 -0.592361 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045783D+00
MO Center= 1.8D-02, 1.6D-01, 5.0D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.381722 1 Zn s 3 27.332638 1 Zn s
6 -24.370495 1 Zn s 48 20.213070 1 Zn dxx
51 19.799183 1 Zn dyy 53 19.798508 1 Zn dzz
108 -17.453927 1 Zn gxxyy 110 -17.454513 1 Zn gxxzz
117 -17.447523 1 Zn gyyzz 39 -11.916679 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200624D+01
MO Center= -1.6D+00, 1.7D-01, 2.1D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.752626 2 S s 125 3.795068 2 S s
122 -2.954182 2 S s 145 -2.261656 2 S dxx
148 -2.250992 2 S dyy 150 -2.251418 2 S dzz
161 -1.959430 3 S s 154 -1.708240 2 S dyy
156 -1.708053 2 S dzz 151 -1.677873 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.208867D+01
MO Center= 1.6D+00, 1.5D-01, 1.5D-14, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.703771 3 S s 162 4.632374 3 S s
159 -2.953346 3 S s 125 2.572111 2 S s
182 -2.298430 3 S dxx 185 -2.293650 3 S dyy
187 -2.292069 3 S dzz 7 2.102858 1 Zn s
124 1.859489 2 S s 188 -1.866249 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542196D+01
MO Center= 1.6D-02, 1.6D-01, -2.4D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.519126 1 Zn gxxyy 115 1.510494 1 Zn gyyyy
119 -1.466453 1 Zn gzzzz 110 -1.457343 1 Zn gxxzz
39 1.351977 1 Zn dyy 41 -1.322891 1 Zn dzz
95 0.934212 1 Zn gxxzz 100 -0.924364 1 Zn gyyyy
104 0.926121 1 Zn gzzzz 93 -0.914065 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542197D+01
MO Center= 1.6D-02, 1.6D-01, -1.1D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.976531 1 Zn gxxyz 116 2.977163 1 Zn gyyyz
118 2.976854 1 Zn gyzzz 40 2.674920 1 Zn dyz
94 -1.848321 1 Zn gxxyz 101 -1.851054 1 Zn gyyyz
103 -1.849991 1 Zn gyzzz 34 -1.482947 1 Zn dyz
52 0.677203 1 Zn dyz 46 0.423782 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546369D+01
MO Center= -1.4D-01, 1.6D-01, -1.6D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.698365 1 Zn py 22 6.564389 1 Zn py
71 -5.338326 1 Zn fxxy 76 -5.323585 1 Zn fyyy
78 -5.321821 1 Zn fyzz 16 3.975919 1 Zn py
81 -3.481830 1 Zn fxxy 86 -3.487526 1 Zn fyyy
88 -3.488238 1 Zn fyzz 19 2.757925 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546465D+01
MO Center= -1.2D-01, 1.6D-01, 1.6D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.516141 1 Zn pz 23 5.556311 1 Zn pz
72 -4.517623 1 Zn fxxz 77 -4.506962 1 Zn fyyz
79 -4.505596 1 Zn fzzz 17 3.365455 1 Zn pz
82 -2.947142 1 Zn fxxz 87 -2.951712 1 Zn fyyz
89 -2.952268 1 Zn fzzz 107 2.711604 1 Zn gxxxz
Vector 151 Occ=0.000000D+00 E= 1.546760D+01
MO Center= 1.7D-01, 1.6D-01, -1.7D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.216588 1 Zn py 22 10.417156 1 Zn py
71 -8.484566 1 Zn fxxy 76 -8.444972 1 Zn fyyy
78 -8.441107 1 Zn fyzz 16 6.308002 1 Zn py
81 -5.523599 1 Zn fxxy 86 -5.534256 1 Zn fyyy
88 -5.535813 1 Zn fyzz 19 4.375756 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.546905D+01
MO Center= 1.6D-01, 1.6D-01, 1.9D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.886049 1 Zn pz 23 10.988124 1 Zn pz
72 -8.948295 1 Zn fxxz 77 -8.910204 1 Zn fyyz
79 -8.906222 1 Zn fzzz 17 6.653742 1 Zn pz
82 -5.826641 1 Zn fxxz 87 -5.836657 1 Zn fyyz
89 -5.838269 1 Zn fzzz 20 4.615670 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556863D+01
MO Center= -3.0D-02, 1.6D-01, 7.5D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.067965 1 Zn px 21 12.084730 1 Zn px
73 -9.985379 1 Zn fxyy 75 -9.957873 1 Zn fxzz
70 -9.677910 1 Zn fxxx 15 7.202944 1 Zn px
80 -6.325701 1 Zn fxxx 83 -6.222435 1 Zn fxyy
85 -6.233733 1 Zn fxzz 18 4.897268 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558464D+01
MO Center= 3.9D-02, 1.6D-01, -6.7D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.216838 1 Zn gyyzz 48 -1.610724 1 Zn dxx
119 1.616563 1 Zn gzzzz 115 1.600390 1 Zn gyyyy
6 1.518530 1 Zn s 36 -1.401353 1 Zn dxx
41 1.378009 1 Zn dzz 39 1.363566 1 Zn dyy
35 -1.263054 1 Zn dzz 33 -1.254726 1 Zn dyy
Vector 155 Occ=0.000000D+00 E= 1.560451D+01
MO Center= 1.7D-02, 1.6D-01, 8.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.601934 1 Zn fyzz 78 -1.520003 1 Zn fyzz
66 -0.874759 1 Zn fyyy 88 0.600304 1 Zn fyzz
76 0.483431 1 Zn fyyy 86 -0.220777 1 Zn fyyy
71 -0.030836 1 Zn fxxy 13 0.029294 1 Zn py
Vector 156 Occ=0.000000D+00 E= 1.560451D+01
MO Center= 1.7D-02, 1.6D-01, 7.1D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.613105 1 Zn fyyz 77 -1.485579 1 Zn fyyz
69 -0.863589 1 Zn fzzz 87 0.628959 1 Zn fyyz
79 0.517855 1 Zn fzzz 89 -0.192123 1 Zn fzzz
72 0.030330 1 Zn fxxz 14 -0.028393 1 Zn pz
17 -0.026547 1 Zn pz 23 -0.025145 1 Zn pz
Vector 157 Occ=0.000000D+00 E= 1.561083D+01
MO Center= 1.7D-02, 1.6D-01, 8.4D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258588 1 Zn fxyz 74 -2.459363 1 Zn fxyz
84 1.015254 1 Zn fxyz 192 -0.026453 3 S dyz
Vector 158 Occ=0.000000D+00 E= 1.561083D+01
MO Center= 1.7D-02, 1.6D-01, 8.9D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.132616 1 Zn fxyy 65 -2.125623 1 Zn fxzz
75 1.341393 1 Zn fxzz 73 -1.117772 1 Zn fxyy
83 0.578432 1 Zn fxyy 85 -0.436742 1 Zn fxzz
12 -0.158882 1 Zn px 21 -0.136301 1 Zn px
70 0.109764 1 Zn fxxx 15 -0.081646 1 Zn px
Vector 159 Occ=0.000000D+00 E= 1.564480D+01
MO Center= 4.0D-02, 1.6D-01, 7.4D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.717581 1 Zn gxxyy 110 7.728928 1 Zn gxxzz
117 7.282332 1 Zn gyyzz 6 7.125271 1 Zn s
4 -4.775857 1 Zn s 30 -4.106706 1 Zn dxx
105 4.086836 1 Zn gxxxx 33 -3.796816 1 Zn dyy
35 -3.802916 1 Zn dzz 51 -3.702739 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566868D+01
MO Center= 1.6D-02, 1.6D-01, -3.8D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706714 1 Zn fxxy 71 -1.362490 1 Zn fxxy
81 0.864297 1 Zn fxxy 68 -0.679173 1 Zn fyzz
66 -0.655917 1 Zn fyyy 78 0.650927 1 Zn fyzz
76 0.637500 1 Zn fyyy 13 -0.330573 1 Zn py
22 -0.303198 1 Zn py 16 -0.151902 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.566882D+01
MO Center= 1.6D-02, 1.6D-01, 3.8D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.706826 1 Zn fxxz 72 -1.365213 1 Zn fxxz
82 0.862875 1 Zn fxxz 69 -0.667657 1 Zn fzzz
67 -0.644536 1 Zn fyyz 79 0.641936 1 Zn fzzz
77 0.628589 1 Zn fyyz 14 -0.327219 1 Zn pz
23 -0.300233 1 Zn pz 17 -0.150243 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.583946D+01
MO Center= 1.8D-02, 1.6D-01, -1.3D-11, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.999978 1 Zn px 70 -2.691001 1 Zn fxxx
21 2.344002 1 Zn px 83 -2.048724 1 Zn fxyy
85 -2.049654 1 Zn fxzz 15 1.890118 1 Zn px
63 -1.723137 1 Zn fxyy 65 -1.726513 1 Zn fxzz
18 1.295055 1 Zn px 60 0.989215 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.700855D+01
MO Center= -2.1D+00, 1.7D-01, 3.4D-10, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.356009 2 S py 127 -1.192578 2 S py
137 -0.938547 2 S py 140 0.585337 2 S py
143 -0.411112 2 S py 134 0.251173 2 S py
167 -0.239757 3 S py 164 0.211880 3 S py
174 0.161479 3 S py 71 0.109253 1 Zn fxxy
Vector 164 Occ=0.000000D+00 E= 1.701496D+01
MO Center= -2.0D+00, 1.7D-01, -3.9D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.343017 2 S pz 128 -1.181070 2 S pz
138 -0.929508 2 S pz 141 0.579146 2 S pz
144 -0.405546 2 S pz 168 -0.304498 3 S pz
165 0.268699 3 S pz 135 0.246260 2 S pz
175 0.206364 3 S pz 178 -0.120101 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.706756D+01
MO Center= 2.0D+00, 1.5D-01, 5.8D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.343661 3 S pz 165 -1.181055 3 S pz
175 -0.933309 3 S pz 178 0.587078 3 S pz
181 -0.419760 3 S pz 131 0.306119 2 S pz
172 0.269750 3 S pz 128 -0.268172 2 S pz
138 -0.216812 2 S pz 72 0.163110 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707463D+01
MO Center= 2.1D+00, 1.5D-01, -1.7D-11, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.356352 3 S py 164 -1.192749 3 S py
174 -0.942348 3 S py 177 0.592046 3 S py
180 -0.422221 3 S py 171 0.269799 3 S py
130 0.241447 2 S py 127 -0.211325 2 S py
137 -0.172006 2 S py 71 0.157512 1 Zn fxxy
Vector 167 Occ=0.000000D+00 E= 1.725008D+01
MO Center= -6.2D-01, 1.6D-01, 3.4D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.122889 2 S px 24 1.046981 1 Zn px
169 -1.012501 3 S s 126 0.970791 2 S px
12 -0.886808 1 Zn px 136 0.869503 2 S px
132 0.848424 2 S s 166 -0.838946 3 S px
139 -0.735791 2 S px 163 0.727395 3 S px
Vector 168 Occ=0.000000D+00 E= 1.744164D+01
MO Center= 6.1D-01, 1.6D-01, 3.8D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.562632 3 S s 125 1.433571 2 S s
166 -1.136078 3 S px 54 -0.989715 1 Zn dxx
176 -0.978604 3 S px 163 0.971810 3 S px
173 0.938586 3 S px 129 0.852983 2 S px
139 0.766992 2 S px 7 -0.734820 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.934758D+01
MO Center= 1.7D-02, 1.6D-01, 1.9D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.701469 1 Zn gyyzz 117 -3.088089 1 Zn gyyzz
100 -1.046214 1 Zn gyyyy 104 -0.852296 1 Zn gzzzz
93 0.588339 1 Zn gxxyy 95 -0.577047 1 Zn gxxzz
115 0.576681 1 Zn gyyyy 119 0.471531 1 Zn gzzzz
110 0.329262 1 Zn gxxzz 108 -0.305398 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934758D+01
MO Center= 1.7D-02, 1.6D-01, 1.9D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.993785 1 Zn gyyyz 103 -3.606335 1 Zn gyzzz
116 -2.173234 1 Zn gyyyz 118 1.963144 1 Zn gyzzz
94 -1.164229 1 Zn gxxyz 109 0.634030 1 Zn gxxyz
97 0.059570 1 Zn gxyyz 112 -0.032419 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.934910D+01
MO Center= 1.7D-02, 1.6D-01, 2.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.993098 1 Zn gxyzz 113 -4.351141 1 Zn gxyzz
96 -2.842091 1 Zn gxyyy 111 1.546019 1 Zn gxyyy
91 0.178564 1 Zn gxxxy 106 -0.098235 1 Zn gxxxy
93 -0.041678 1 Zn gxxyy 95 0.036969 1 Zn gxxzz
102 -0.032538 1 Zn gyyzz
Vector 172 Occ=0.000000D+00 E= 1.934910D+01
MO Center= 1.7D-02, 1.6D-01, 2.1D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.251502 1 Zn gxyyz 112 -4.490195 1 Zn gxyyz
99 -2.585062 1 Zn gxzzz 114 1.407713 1 Zn gxzzz
92 -0.166216 1 Zn gxxxz 107 0.091454 1 Zn gxxxz
94 0.078388 1 Zn gxxyz 109 -0.042670 1 Zn gxxyz
101 -0.035129 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935039D+01
MO Center= 1.7D-02, 1.6D-01, -3.5D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.339749 1 Zn gxxyy 95 -4.277645 1 Zn gxxzz
108 -2.364886 1 Zn gxxyy 110 2.325817 1 Zn gxxzz
104 0.842105 1 Zn gzzzz 102 -0.779415 1 Zn gyyzz
100 -0.593529 1 Zn gyyyy 119 -0.459692 1 Zn gzzzz
117 0.420967 1 Zn gyyzz 115 0.321160 1 Zn gyyyy
Vector 174 Occ=0.000000D+00 E= 1.935039D+01
MO Center= 1.7D-02, 1.6D-01, -3.6D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.617852 1 Zn gxxyz 109 -4.690954 1 Zn gxxyz
103 -1.949187 1 Zn gyzzz 118 1.060362 1 Zn gyzzz
101 -0.922236 1 Zn gyyyz 116 0.501429 1 Zn gyyyz
97 -0.091793 1 Zn gxyyz 112 0.049956 1 Zn gxyyz
92 0.037854 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935803D+01
MO Center= 1.7D-02, 1.6D-01, 2.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.102686 1 Zn gxxxy 98 -3.419594 1 Zn gxyzz
96 -2.947287 1 Zn gxyyy 106 -2.252671 1 Zn gxxxy
113 1.848292 1 Zn gxyzz 111 1.591136 1 Zn gxyyy
93 -0.092760 1 Zn gxxyy 108 0.050360 1 Zn gxxyy
37 -0.037406 1 Zn dxy 189 -0.035197 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.935872D+01
MO Center= 1.7D-02, 1.6D-01, -2.7D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.103474 1 Zn gxxxz 99 -3.176141 1 Zn gxzzz
97 -2.736471 1 Zn gxyyz 107 -2.253097 1 Zn gxxxz
114 1.716029 1 Zn gxzzz 112 1.476636 1 Zn gxyyz
94 -0.077917 1 Zn gxxyz 109 0.042553 1 Zn gxxyz
38 -0.037252 1 Zn dxz 190 -0.035187 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941127D+01
MO Center= 1.7D-02, 1.6D-01, 4.8D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.894520 1 Zn gxxzz 93 3.822133 1 Zn gxxyy
110 -2.182476 1 Zn gxxzz 108 -2.142912 1 Zn gxxyy
90 -1.324159 1 Zn gxxxx 102 -0.990285 1 Zn gyyzz
105 0.755231 1 Zn gxxxx 104 -0.502156 1 Zn gzzzz
48 0.498455 1 Zn dxx 100 -0.489977 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488805D+01
MO Center= 1.7D-02, 1.6D-01, 1.4D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073236 1 Zn py 71 -4.078371 1 Zn fxxy
76 -4.082910 1 Zn fyyy 78 -4.082938 1 Zn fyzz
61 -3.744927 1 Zn fxxy 66 -3.743201 1 Zn fyyy
68 -3.743203 1 Zn fyzz 22 2.948166 1 Zn py
10 1.761056 1 Zn py 16 1.751413 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.488916D+01
MO Center= 1.7D-02, 1.6D-01, -1.4D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073821 1 Zn pz 72 -4.078767 1 Zn fxxz
77 -4.083307 1 Zn fyyz 79 -4.083291 1 Zn fzzz
62 -3.744956 1 Zn fxxz 67 -3.743248 1 Zn fyyz
69 -3.743265 1 Zn fzzz 23 2.948605 1 Zn pz
11 1.761102 1 Zn pz 17 1.751680 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502891D+01
MO Center= 1.7D-02, 1.6D-01, -1.4D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.260457 1 Zn px 70 -4.233239 1 Zn fxxx
73 -4.185712 1 Zn fxyy 75 -4.185739 1 Zn fxzz
60 -3.752637 1 Zn fxxx 63 -3.768092 1 Zn fxyy
65 -3.768077 1 Zn fxzz 21 3.085334 1 Zn px
15 1.865755 1 Zn px 9 1.775721 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134601D+01
MO Center= 1.7D-02, 1.6D-01, -5.6D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.357797 1 Zn dyy 47 -11.232640 1 Zn dzz
33 -8.642101 1 Zn dyy 35 8.541924 1 Zn dzz
95 -7.333841 1 Zn gxxzz 100 7.337664 1 Zn gyyyy
93 7.258991 1 Zn gxxyy 104 -7.255281 1 Zn gzzzz
110 -5.425241 1 Zn gxxzz 115 5.430851 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134602D+01
MO Center= 1.7D-02, 1.6D-01, 5.2D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591454 1 Zn dyz 34 -17.184799 1 Zn dyz
94 14.593488 1 Zn gxxyz 101 14.593581 1 Zn gyyyz
103 14.593624 1 Zn gyzzz 109 10.798958 1 Zn gxxyz
116 10.798885 1 Zn gyyyz 118 10.798852 1 Zn gyzzz
40 -9.562490 1 Zn dyz 52 0.297472 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136479D+01
MO Center= 1.7D-02, 1.6D-01, 1.7D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581893 1 Zn dxy 31 -17.237882 1 Zn dxy
91 14.593013 1 Zn gxxxy 96 14.595895 1 Zn gxyyy
98 14.595968 1 Zn gxyzz 106 10.828417 1 Zn gxxxy
111 10.824441 1 Zn gxyyy 113 10.824387 1 Zn gxyzz
37 -9.515973 1 Zn dxy 49 0.348097 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136507D+01
MO Center= 1.7D-02, 1.6D-01, -1.7D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582572 1 Zn dxz 32 -17.238320 1 Zn dxz
92 14.593469 1 Zn gxxxz 97 14.596322 1 Zn gxyyz
99 14.596394 1 Zn gxzzz 107 10.828670 1 Zn gxxxz
112 10.824714 1 Zn gxyyz 114 10.824660 1 Zn gxzzz
38 -9.516333 1 Zn dxz 50 0.348074 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140527D+01
MO Center= 1.7D-02, 1.6D-01, 3.9D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027364 1 Zn dxx 30 -10.009844 1 Zn dxx
102 -8.469367 1 Zn gyyzz 90 8.406411 1 Zn gxxxx
47 -6.610538 1 Zn dzz 45 -6.395813 1 Zn dyy
117 -6.347175 1 Zn gyyzz 105 6.268363 1 Zn gxxxx
36 -5.434284 1 Zn dxx 35 5.133296 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674053D+01
MO Center= 1.7D-02, 1.6D-01, 6.5D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978015 1 Zn gxxyy 110 27.979110 1 Zn gxxzz
117 27.972687 1 Zn gyyzz 30 -21.148389 1 Zn dxx
33 -21.147958 1 Zn dyy 35 -21.149691 1 Zn dzz
93 20.627836 1 Zn gxxyy 95 20.629294 1 Zn gxxzz
102 20.624346 1 Zn gyyzz 6 17.223288 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430598D+01
MO Center= 1.7D-02, 1.6D-01, 9.9D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955959 1 Zn s 30 -26.473562 1 Zn dxx
33 -26.404247 1 Zn dyy 35 -26.404270 1 Zn dzz
108 25.679480 1 Zn gxxyy 110 25.679517 1 Zn gxxzz
117 25.652139 1 Zn gyyzz 3 20.813672 1 Zn s
6 20.207259 1 Zn s 5 -15.779055 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942636D+02
MO Center= -1.5D+00, 1.7D-01, 5.1D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.773787 2 S s 122 -1.581103 2 S s
120 -1.413549 2 S s 124 1.063253 2 S s
125 0.856806 2 S s 158 -0.808829 3 S s
123 0.778782 2 S s 159 0.719995 3 S s
157 0.644689 3 S s 145 -0.535262 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943406D+02
MO Center= 1.4D+00, 1.5D-01, 1.8D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.774180 3 S s 159 -1.583188 3 S s
157 -1.413624 3 S s 162 1.071585 3 S s
161 1.050375 3 S s 121 0.809447 2 S s
160 0.768302 3 S s 122 -0.723267 2 S s
120 -0.644823 2 S s 125 0.639487 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475183D+02
MO Center= 1.7D-02, 1.6D-01, -8.4D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913732D+01
MO Center= -2.2D+00, 1.7D-01, -1.8D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654159 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910721D+01
MO Center= 2.2D+00, 1.5D-01, -1.5D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654163 3 S s 157 0.410920 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246548D+01
MO Center= 1.7D-02, 1.6D-01, -2.3D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986481 1 Zn s 3 -0.045023 1 Zn s
4 0.033533 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744353D+01
MO Center= 1.7D-02, 1.6D-01, 3.1D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998881 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744276D+01
MO Center= 1.7D-02, 1.6D-01, -3.0D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998887 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744122D+01
MO Center= 1.7D-02, 1.6D-01, 2.5D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998855 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.218581D+00
MO Center= -2.2D+00, 1.7D-01, 9.3D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590850 2 S s 122 0.520973 2 S s
121 -0.320536 2 S s 120 -0.119600 2 S s
124 0.026666 2 S s
Vector 9 Occ=1.000000D+00 E=-8.188451D+00
MO Center= 2.2D+00, 1.5D-01, -4.2D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589595 3 S s 159 0.521817 3 S s
158 -0.320638 3 S s 157 -0.119630 3 S s
161 0.026833 3 S s
Vector 10 Occ=1.000000D+00 E=-6.176736D+00
MO Center= -2.2D+00, 1.7D-01, 3.6D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707344 2 S px 126 0.378183 2 S px
136 0.060154 2 S px
Vector 11 Occ=1.000000D+00 E=-6.175422D+00
MO Center= -2.2D+00, 1.7D-01, -6.3D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.708018 2 S py 127 0.377471 2 S py
137 0.059292 2 S py
Vector 12 Occ=1.000000D+00 E=-6.173962D+00
MO Center= -2.2D+00, 1.7D-01, 2.0D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707912 2 S pz 128 0.377808 2 S pz
138 0.058913 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.158993D+00
MO Center= 2.2D+00, 1.5D-01, -2.9D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707006 3 S py 164 0.378306 3 S py
174 0.059795 3 S py
Vector 14 Occ=1.000000D+00 E=-6.145952D+00
MO Center= 2.2D+00, 1.5D-01, -1.1D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707099 3 S px 163 0.378276 3 S px
173 0.060481 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141249D+00
MO Center= 2.2D+00, 1.5D-01, 1.8D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707592 3 S pz 165 0.378178 3 S pz
175 0.058829 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.098680D+00
MO Center= 1.6D-02, 1.6D-01, -5.4D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621990 1 Zn s 4 0.314983 1 Zn s
5 -0.145999 1 Zn s 30 0.145825 1 Zn dxx
33 0.146255 1 Zn dyy 35 0.145720 1 Zn dzz
6 0.087479 1 Zn s 48 0.069399 1 Zn dxx
51 0.069080 1 Zn dyy 53 0.069094 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.490943D+00
MO Center= 1.7D-02, 1.6D-01, 4.1D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984683 1 Zn py 19 -0.026564 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.488885D+00
MO Center= 1.7D-02, 1.6D-01, -4.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984795 1 Zn pz 20 -0.026582 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.487171D+00
MO Center= 1.7D-02, 1.6D-01, -1.1D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985572 1 Zn px 18 -0.028055 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.250304D-01
MO Center= 1.5D+00, 1.5D-01, 1.5D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.637583 3 S s 160 -0.328272 3 S s
162 0.275791 3 S s 30 0.226348 1 Zn dxx
159 -0.202663 3 S s 124 0.194080 2 S s
35 -0.105671 1 Zn dzz 33 -0.104598 1 Zn dyy
123 -0.102052 2 S s 125 0.099389 2 S s
Vector 21 Occ=1.000000D+00 E=-8.952872D-01
MO Center= -1.5D+00, 1.7D-01, 5.0D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.631695 2 S s 123 -0.326686 2 S s
125 0.281772 2 S s 161 -0.254058 3 S s
122 -0.208453 2 S s 160 0.128338 3 S s
30 0.123868 1 Zn dxx 121 0.095848 2 S s
162 -0.090505 3 S s 159 0.079771 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703504D-01
MO Center= 2.4D-02, 1.6D-01, -6.3D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631725 1 Zn dxy 49 0.226241 1 Zn dxy
177 0.043129 3 S py 43 0.033911 1 Zn dxy
140 -0.025745 2 S py
Vector 23 Occ=1.000000D+00 E=-7.685124D-01
MO Center= 1.6D-02, 1.6D-01, 7.4D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.869057 1 Zn dyy 35 -0.782366 1 Zn dzz
51 0.109387 1 Zn dyy 53 -0.095370 1 Zn dzz
30 -0.082153 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684568D-01
MO Center= 1.6D-02, 1.6D-01, -2.0D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658620 1 Zn dyz 52 0.205656 1 Zn dyz
46 0.035558 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665546D-01
MO Center= 1.7D-02, 1.6D-01, 5.6D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632903 1 Zn dxz 50 0.226964 1 Zn dxz
44 0.034021 1 Zn dxz 178 0.033196 3 S pz
141 -0.030443 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.621141D-01
MO Center= -1.1D-02, 1.6D-01, -3.8D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875801 1 Zn dxx 35 -0.533436 1 Zn dzz
33 -0.379074 1 Zn dyy 124 -0.176299 2 S s
161 -0.163148 3 S s 48 0.105890 1 Zn dxx
123 0.086222 2 S s 53 -0.082454 1 Zn dzz
160 0.077879 3 S s 176 -0.065610 3 S px
Vector 27 Occ=1.000000D+00 E=-5.739454D-01
MO Center= -3.1D-01, 1.6D-01, 7.2D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356542 1 Zn s 139 -0.322265 2 S px
176 0.261470 3 S px 3 0.176632 1 Zn s
125 0.170865 2 S s 136 -0.170269 2 S px
35 -0.158949 1 Zn dzz 162 0.156969 3 S s
33 -0.151795 1 Zn dyy 30 0.134266 1 Zn dxx
Vector 28 Occ=1.000000D+00 E=-5.295265D-01
MO Center= 2.7D-01, 1.6D-01, 2.3D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418895 3 S px 139 0.365976 2 S px
173 0.209459 3 S px 136 0.190079 2 S px
142 0.152718 2 S px 179 0.149260 3 S px
166 -0.144800 3 S px 162 0.130437 3 S s
15 -0.129510 1 Zn px 129 -0.129039 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269371D-01
MO Center= 2.0D+00, 1.5D-01, -2.9D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616198 3 S py 174 0.296465 3 S py
180 0.262503 3 S py 167 -0.203043 3 S py
31 -0.186343 1 Zn dxy 164 -0.106837 3 S py
171 -0.079781 3 S py 189 -0.058856 3 S dxy
16 0.051448 1 Zn py 19 0.046313 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669519D-01
MO Center= 5.1D-01, 1.6D-01, 8.4D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452276 3 S pz 141 0.337668 2 S pz
181 0.242403 3 S pz 175 0.218173 3 S pz
144 0.198006 2 S pz 138 0.164335 2 S pz
168 -0.150848 3 S pz 131 -0.113586 2 S pz
17 0.095832 1 Zn pz 20 0.084906 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248769D-01
MO Center= -5.4D-01, 1.6D-01, 1.3D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466685 2 S pz 178 -0.369255 3 S pz
32 0.256984 1 Zn dxz 144 0.255664 2 S pz
138 0.227959 2 S pz 181 -0.183924 3 S pz
175 -0.179001 3 S pz 131 -0.156373 2 S pz
168 0.122830 3 S pz 128 -0.082947 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.100648D-01
MO Center= -2.0D+00, 1.7D-01, -4.9D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563800 2 S py 143 0.334498 2 S py
137 0.274034 2 S py 130 -0.189681 2 S py
31 0.185678 1 Zn dxy 127 -0.100702 2 S py
134 -0.085175 2 S py 16 0.069039 1 Zn py
177 -0.067361 3 S py 19 0.060607 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.592559D-01
MO Center= -4.3D-02, 1.5D-01, -3.3D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484287 1 Zn s 7 -0.364214 1 Zn s
139 0.325885 2 S px 176 -0.320459 3 S px
30 -0.290748 1 Zn dxx 142 0.240255 2 S px
124 0.214251 2 S s 179 -0.206926 3 S px
161 0.203408 3 S s 136 0.157850 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115810D-01
MO Center= -4.3D-02, 1.6D-01, 2.7D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587273 1 Zn py 16 0.397352 1 Zn py
19 0.332860 1 Zn py 140 -0.212735 2 S py
143 -0.206819 2 S py 177 -0.186966 3 S py
180 -0.163552 3 S py 189 -0.145529 3 S dxy
152 0.126981 2 S dxy 137 -0.099857 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055613D-01
MO Center= -3.2D-02, 1.6D-01, -2.4D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601292 1 Zn pz 17 0.392522 1 Zn pz
20 0.329138 1 Zn pz 144 -0.212938 2 S pz
141 -0.209042 2 S pz 178 -0.207845 3 S pz
181 -0.188476 3 S pz 153 0.134008 2 S dxz
190 -0.122459 3 S dxz 138 -0.098395 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264788D-01
MO Center= -8.7D-01, 1.6D-01, -1.8D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.099152 2 S s 7 -0.978563 1 Zn s
8 0.888949 1 Zn s 4 0.605507 1 Zn s
169 0.562472 3 S s 133 0.349189 2 S px
142 0.292250 2 S px 5 0.236133 1 Zn s
179 -0.236875 3 S px 170 -0.230211 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164285D-01
MO Center= 5.0D-01, 1.5D-01, -2.1D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572129 1 Zn px 169 0.567209 3 S s
162 -0.347387 3 S s 125 0.270043 2 S s
132 -0.255039 2 S s 8 0.248124 1 Zn s
161 -0.244350 3 S s 24 0.236403 1 Zn px
124 0.216230 2 S s 7 -0.212724 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.919106D-02
MO Center= -1.6D-01, 1.6D-01, -1.6D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828521 1 Zn py 134 0.371509 2 S py
25 -0.303043 1 Zn py 171 0.253062 3 S py
16 -0.194322 1 Zn py 19 -0.160894 1 Zn py
189 0.121783 3 S dxy 152 -0.109349 2 S dxy
140 -0.102534 2 S py 177 -0.083749 3 S py
Vector 39 Occ=0.000000D+00 E=-8.851810D-02
MO Center= -4.4D-01, 1.6D-01, 3.2D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841603 1 Zn pz 135 0.422774 2 S pz
26 -0.308729 1 Zn pz 17 -0.191395 1 Zn pz
172 0.185744 3 S pz 20 -0.158659 1 Zn pz
153 -0.118474 2 S dxz 141 -0.106263 2 S pz
190 0.095777 3 S dxz 178 -0.072244 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.147062D-02
MO Center= -9.7D-01, 1.6D-01, -3.6D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.592733 2 S px 132 0.966414 2 S s
169 -0.922675 3 S s 24 0.756860 1 Zn px
170 -0.606483 3 S px 179 0.444455 3 S px
7 0.402590 1 Zn s 8 -0.381491 1 Zn s
59 -0.372839 1 Zn dzz 57 -0.348315 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813574D-02
MO Center= 5.6D-02, 1.6D-01, -2.2D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216984 2 S py 171 -1.095633 3 S py
143 -0.374979 2 S py 180 0.283342 3 S py
55 0.199760 1 Zn dxy 140 -0.156818 2 S py
177 0.144476 3 S py 189 -0.102222 3 S dxy
137 -0.088095 2 S py 174 0.081798 3 S py
Vector 42 Occ=0.000000D+00 E=-5.608095D-02
MO Center= 1.0D-01, 1.6D-01, 8.3D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.301289 2 S pz 172 -1.038912 3 S pz
144 -0.398358 2 S pz 181 0.321554 3 S pz
29 -0.221335 1 Zn pz 56 0.186055 1 Zn dxz
141 -0.153055 2 S pz 178 0.140975 3 S pz
138 -0.088542 2 S pz 190 -0.082871 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.507216D-02
MO Center= 1.1D+00, 1.6D-01, -5.9D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.332976 2 S s 169 -5.180770 3 S s
24 4.405218 1 Zn px 170 2.492687 3 S px
133 2.104992 2 S px 142 0.642325 2 S px
27 0.500667 1 Zn px 179 0.423389 3 S px
15 0.365356 1 Zn px 59 0.209292 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.987318D-02
MO Center= 5.1D-02, 1.6D-01, 3.1D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697176 1 Zn dyz 192 0.260690 3 S dyz
155 0.216410 2 S dyz 52 -0.164242 1 Zn dyz
40 -0.146293 1 Zn dyz 34 -0.121651 1 Zn dyz
186 0.066099 3 S dyz 149 0.054464 2 S dyz
116 -0.053981 1 Zn gyyyz 118 -0.054012 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.949988D-02
MO Center= 5.2D-02, 1.6D-01, 2.2D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.176191 2 S s 59 -0.985060 1 Zn dzz
7 0.909219 1 Zn s 24 0.697847 1 Zn px
8 -0.679249 1 Zn s 57 0.659908 1 Zn dyy
169 -0.604238 3 S s 170 0.518842 3 S px
54 -0.294337 1 Zn dxx 133 0.236271 2 S px
Vector 46 Occ=0.000000D+00 E=-3.315171D-02
MO Center= -3.8D-01, 1.4D-01, -3.6D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129603 1 Zn s 8 -3.532261 1 Zn s
54 -1.616523 1 Zn dxx 132 1.593741 2 S s
169 1.421901 3 S s 57 -1.248359 1 Zn dyy
59 -0.915815 1 Zn dzz 142 0.795113 2 S px
179 -0.728146 3 S px 133 -0.567201 2 S px
Vector 47 Occ=0.000000D+00 E=-1.945234D-02
MO Center= 7.5D-02, 1.7D-01, 6.4D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.830583 3 S py 134 1.782572 2 S py
28 -1.642250 1 Zn py 25 -0.557751 1 Zn py
180 -0.498231 3 S py 143 -0.493078 2 S py
189 0.126754 3 S dxy 177 -0.117020 3 S py
152 -0.115840 2 S dxy 140 -0.113377 2 S py
Vector 48 Occ=0.000000D+00 E=-1.897613D-02
MO Center= 3.7D-01, 1.6D-01, 4.1D-07, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.367351 1 Zn px 169 -2.359612 3 S s
132 2.039577 2 S s 125 -0.984789 2 S s
162 0.786035 3 S s 170 -0.614318 3 S px
7 -0.525340 1 Zn s 133 -0.392274 2 S px
8 0.365561 1 Zn s 179 0.267296 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794278D-02
MO Center= 2.7D-01, 1.5D-01, -9.1D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979855 3 S pz 135 1.692381 2 S pz
29 -1.634345 1 Zn pz 181 -0.619314 3 S pz
26 -0.556909 1 Zn pz 144 -0.437395 2 S pz
178 -0.122502 3 S pz 153 -0.120601 2 S dxz
190 0.107057 3 S dxz 141 -0.102576 2 S pz
Vector 50 Occ=0.000000D+00 E=-9.745995D-05
MO Center= 3.6D-02, 1.5D-01, -4.6D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317975 1 Zn dxy 180 -0.866623 3 S py
143 0.854353 2 S py 189 -0.425948 3 S dxy
152 -0.367588 2 S dxy 171 0.338153 3 S py
134 -0.291395 2 S py 31 -0.201934 1 Zn dxy
183 -0.145248 3 S dxy 146 -0.129477 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.917181D-03
MO Center= 3.0D-02, 1.6D-01, 6.3D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.368596 1 Zn dxz 181 -0.889322 3 S pz
144 0.881090 2 S pz 153 -0.396820 2 S dxz
135 -0.380915 2 S pz 190 -0.364958 3 S dxz
172 0.245349 3 S pz 32 -0.195749 1 Zn dxz
147 -0.136314 2 S dxz 184 -0.131674 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.195834D-02
MO Center= -1.9D-01, 1.4D-01, -2.1D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.562626 1 Zn s 169 -9.312621 3 S s
132 -7.815576 2 S s 133 -3.976661 2 S px
170 3.790185 3 S px 8 -1.731535 1 Zn s
59 -1.021751 1 Zn dzz 57 -0.998477 1 Zn dyy
179 0.641762 3 S px 24 0.529113 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.863205D-02
MO Center= 3.4D-01, 1.6D-01, -1.1D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.090242 2 S s 24 5.907980 1 Zn px
169 -4.615885 3 S s 7 -3.264512 1 Zn s
142 1.911775 2 S px 179 1.801899 3 S px
27 1.500182 1 Zn px 162 -1.044145 3 S s
125 1.031605 2 S s 15 1.012813 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.639356D-02
MO Center= 4.7D-02, 1.7D-01, 9.6D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.680520 1 Zn py 16 -0.906676 1 Zn py
19 -0.739058 1 Zn py 134 -0.703613 2 S py
171 -0.699735 3 S py 28 -0.624935 1 Zn py
13 -0.303380 1 Zn py 88 0.276533 1 Zn fyzz
86 0.274416 1 Zn fyyy 81 0.233350 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.842723D-02
MO Center= 3.1D-02, 1.6D-01, -8.0D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680966 1 Zn pz 17 -0.912803 1 Zn pz
20 -0.744067 1 Zn pz 172 -0.722871 3 S pz
135 -0.691884 2 S pz 29 -0.619957 1 Zn pz
14 -0.304976 1 Zn pz 89 0.277291 1 Zn fzzz
87 0.275171 1 Zn fyyz 82 0.236103 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.748767D-02
MO Center= -7.2D-01, 1.6D-01, -2.5D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.244404 1 Zn px 169 -15.854622 3 S s
132 14.429747 2 S s 133 5.399683 2 S px
170 5.261974 3 S px 7 2.386889 1 Zn s
18 -0.971311 1 Zn px 179 0.762839 3 S px
27 0.733975 1 Zn px 162 -0.733612 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758255D-02
MO Center= 7.9D-01, 1.6D-01, -3.7D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.711964 3 S s 7 3.659419 1 Zn s
24 -3.315553 1 Zn px 170 -2.735805 3 S px
162 -2.628966 3 S s 125 -2.594584 2 S s
132 -2.559965 2 S s 59 -2.533167 1 Zn dzz
57 -2.479286 1 Zn dyy 142 -2.310034 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679733D-01
MO Center= 5.7D-01, 1.6D-01, 2.3D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.321150 3 S py 171 -1.897268 3 S py
143 -1.757746 2 S py 134 1.281351 2 S py
177 -0.710665 3 S py 140 0.594710 2 S py
189 0.247936 3 S dxy 49 -0.163343 1 Zn dxy
28 0.142668 1 Zn py 174 -0.110909 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747620D-01
MO Center= -7.8D-01, 1.6D-01, -3.7D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.422873 2 S pz 135 -1.953527 2 S pz
181 -1.641729 3 S pz 172 1.173153 3 S pz
141 -0.776590 2 S pz 178 0.549482 3 S pz
153 -0.232116 2 S dxz 29 0.181018 1 Zn pz
50 0.165134 1 Zn dxz 138 -0.115467 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761391D-01
MO Center= -1.6D-01, 1.7D-01, 3.6D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.865178 1 Zn s 54 -7.408230 1 Zn dxx
59 -3.612750 1 Zn dzz 57 -3.534279 1 Zn dyy
142 3.498279 2 S px 179 -3.077808 3 S px
8 -2.827766 1 Zn s 162 2.783751 3 S s
125 2.700512 2 S s 132 2.526954 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775038D-01
MO Center= 8.0D-01, 1.5D-01, -3.6D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.290394 3 S dyz 155 -0.843748 2 S dyz
186 0.285588 3 S dyz 58 -0.204874 1 Zn dyz
149 -0.182303 2 S dyz 84 0.161612 1 Zn fxyz
52 0.025796 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795645D-01
MO Center= 5.6D-01, 1.6D-01, 7.8D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.101156 1 Zn s 54 -2.966280 1 Zn dxx
57 -1.835298 1 Zn dyy 59 -1.658834 1 Zn dzz
142 1.325064 2 S px 8 -1.220353 1 Zn s
162 0.934840 3 S s 125 0.925692 2 S s
179 -0.815131 3 S px 133 -0.698582 2 S px
Vector 63 Occ=0.000000D+00 E= 1.932929D-01
MO Center= -5.7D-01, 1.5D-01, -5.0D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.278497 2 S py 134 2.207631 2 S py
171 1.776758 3 S py 180 -1.629609 3 S py
28 -0.915077 1 Zn py 140 0.665472 2 S py
152 0.614510 2 S dxy 189 -0.598353 3 S dxy
177 0.450604 3 S py 25 -0.231364 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.024900D-01
MO Center= 7.3D-01, 1.6D-01, 2.9D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.395852 3 S pz 172 2.297244 3 S pz
135 1.711249 2 S pz 144 -1.608774 2 S pz
29 -0.910070 1 Zn pz 178 0.694825 3 S pz
190 -0.582285 3 S dxz 153 0.552388 2 S dxz
141 0.461580 2 S pz 26 -0.232314 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262586D-01
MO Center= -8.5D-01, 1.6D-01, 1.1D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.292825 2 S dyz 192 0.833424 3 S dyz
58 -0.724959 1 Zn dyz 149 0.289569 2 S dyz
186 0.191174 3 S dyz 52 0.071901 1 Zn dyz
40 0.052674 1 Zn dyz 84 -0.031622 1 Zn fxyz
109 0.027697 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271128D-01
MO Center= -8.2D-01, 1.6D-01, -1.6D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.132128 3 S s 7 -0.854721 1 Zn s
24 -0.782413 1 Zn px 156 0.645294 2 S dzz
154 -0.638841 2 S dyy 57 0.519953 1 Zn dyy
132 -0.466165 2 S s 179 -0.447228 3 S px
191 -0.421145 3 S dyy 193 0.410378 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409920D-01
MO Center= 4.4D-01, 1.5D-01, 1.5D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.557858 1 Zn px 169 -14.170526 3 S s
132 12.317650 2 S s 179 4.247314 3 S px
142 3.514371 2 S px 162 -1.769275 3 S s
27 1.674079 1 Zn px 170 1.528779 3 S px
133 1.340199 2 S px 125 1.027129 2 S s
Vector 68 Occ=0.000000D+00 E= 2.622204D-01
MO Center= 5.9D-02, 1.6D-01, -1.6D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.594319 3 S py 143 1.430198 2 S py
171 -1.220328 3 S py 134 -1.151875 2 S py
189 -0.935128 3 S dxy 152 0.880537 2 S dxy
16 -0.478145 1 Zn py 28 0.448923 1 Zn py
140 -0.421299 2 S py 177 -0.412600 3 S py
Vector 69 Occ=0.000000D+00 E= 2.746075D-01
MO Center= -1.2D-01, 1.6D-01, 3.9D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469603 2 S pz 181 1.358815 3 S pz
172 -1.095882 3 S pz 135 -1.081653 2 S pz
153 1.001084 2 S dxz 190 -0.870951 3 S dxz
17 -0.468072 1 Zn pz 178 -0.410016 3 S pz
29 0.406817 1 Zn pz 141 -0.383773 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.865147D-01
MO Center= -2.9D-01, 1.6D-01, -2.1D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.467656 1 Zn s 169 -8.646909 3 S s
132 -6.325964 2 S s 170 3.529555 3 S px
125 3.412749 2 S s 59 -2.744665 1 Zn dzz
57 -2.718808 1 Zn dyy 133 -2.465319 2 S px
24 2.020125 1 Zn px 124 -1.288631 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016745D-01
MO Center= 2.3D-01, 1.5D-01, -2.4D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.240833 1 Zn px 132 7.573621 2 S s
162 -6.485457 3 S s 125 5.990580 2 S s
169 -4.648207 3 S s 7 -3.775284 1 Zn s
133 2.733061 2 S px 161 1.928421 3 S s
124 -1.549084 2 S s 188 1.536897 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682016D-01
MO Center= -9.7D-02, 1.6D-01, 4.2D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.701221 1 Zn dxy 180 -1.673405 3 S py
143 1.628861 2 S py 49 -1.257314 1 Zn dxy
152 1.014825 2 S dxy 189 0.916261 3 S dxy
31 0.577623 1 Zn dxy 171 0.526652 3 S py
134 -0.520077 2 S py 37 -0.340943 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778651D-01
MO Center= 1.9D-01, 1.6D-01, -3.8D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.681913 1 Zn dxz 181 -1.724840 3 S pz
144 1.533274 2 S pz 50 -1.297519 1 Zn dxz
190 1.020422 3 S dxz 153 0.901046 2 S dxz
32 0.599521 1 Zn dxz 172 0.558208 3 S pz
135 -0.464173 2 S pz 38 -0.347125 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.967567D-01
MO Center= 1.7D-02, 1.6D-01, -6.8D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.785204 1 Zn dxx 4 2.598491 1 Zn s
5 2.498355 1 Zn s 169 -2.039596 3 S s
59 1.808690 1 Zn dzz 57 1.796026 1 Zn dyy
132 -1.644242 2 S s 170 1.241484 3 S px
133 -1.071631 2 S px 162 -0.905116 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002143D-01
MO Center= 1.5D-02, 1.6D-01, 1.4D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710167 1 Zn dyz 58 -1.550986 1 Zn dyz
34 -1.364297 1 Zn dyz 40 0.659605 1 Zn dyz
109 0.275801 1 Zn gxxyz 116 0.275309 1 Zn gyyyz
118 0.274989 1 Zn gyzzz 46 -0.218783 1 Zn dyz
94 0.025018 1 Zn gxxyz 103 0.025141 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.003422D-01
MO Center= 1.6D-02, 1.6D-01, -2.7D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.367477 1 Zn dyy 53 -1.342260 1 Zn dzz
57 -0.828143 1 Zn dyy 59 0.723010 1 Zn dzz
35 0.701923 1 Zn dzz 33 -0.662019 1 Zn dyy
41 -0.340910 1 Zn dzz 39 0.318521 1 Zn dyy
162 -0.196773 3 S s 108 0.144546 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.436542D-01
MO Center= -4.3D-01, 1.6D-01, -1.6D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.549209 2 S s 162 12.602396 3 S s
54 -7.966833 1 Zn dxx 4 6.790776 1 Zn s
5 5.364424 1 Zn s 142 4.372665 2 S px
179 -3.634321 3 S px 59 2.703942 1 Zn dzz
124 -2.713143 2 S s 57 2.687369 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.640396D-01
MO Center= 3.6D-01, 1.5D-01, -6.0D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.063990 3 S s 125 -4.554070 2 S s
179 -3.318367 3 S px 15 -3.073402 1 Zn px
142 -2.559128 2 S px 18 -2.373851 1 Zn px
24 -1.879806 1 Zn px 4 1.722924 1 Zn s
161 -1.704726 3 S s 5 1.631564 1 Zn s
Vector 79 Occ=0.000000D+00 E= 6.056452D-01
MO Center= 8.9D-03, 1.6D-01, 4.3D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792330 1 Zn dxy 31 -1.293809 1 Zn dxy
55 -1.224195 1 Zn dxy 189 0.748784 3 S dxy
152 0.711134 2 S dxy 37 0.622402 1 Zn dxy
111 0.260682 1 Zn gxyyy 113 0.260247 1 Zn gxyzz
106 0.249701 1 Zn gxxxy 171 0.240417 3 S py
Vector 80 Occ=0.000000D+00 E= 6.140805D-01
MO Center= 4.5D-02, 1.6D-01, -3.6D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.770653 1 Zn dxz 32 -1.280130 1 Zn dxz
56 -1.178728 1 Zn dxz 190 0.789454 3 S dxz
153 0.705281 2 S dxz 38 0.613700 1 Zn dxz
112 0.257752 1 Zn gxyyz 114 0.257315 1 Zn gxzzz
107 0.246235 1 Zn gxxxz 172 0.240922 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.248402D-01
MO Center= 1.2D-01, 1.6D-01, -1.9D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.690236 1 Zn s 54 -12.598636 1 Zn dxx
162 8.978391 3 S s 5 -8.252484 1 Zn s
57 -7.641023 1 Zn dyy 59 -7.640817 1 Zn dzz
125 7.591191 2 S s 4 -6.413951 1 Zn s
3 -3.304652 1 Zn s 179 -3.311147 3 S px
Vector 82 Occ=0.000000D+00 E= 7.501890D-01
MO Center= 1.5D-02, 1.6D-01, -1.6D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.569334 1 Zn fxxy 16 1.553335 1 Zn py
25 -1.392984 1 Zn py 86 -1.386298 1 Zn fyyy
88 -1.382612 1 Zn fyzz 19 0.972925 1 Zn py
13 0.878041 1 Zn py 171 0.381257 3 S py
134 0.367171 2 S py 22 -0.353482 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.538500D-01
MO Center= 1.5D-02, 1.6D-01, 1.5D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.569324 1 Zn fxxz 17 1.553035 1 Zn pz
26 -1.390950 1 Zn pz 87 -1.388129 1 Zn fyyz
89 -1.383843 1 Zn fzzz 20 0.972386 1 Zn pz
14 0.877884 1 Zn pz 172 0.383135 3 S pz
135 0.366129 2 S pz 23 -0.353470 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.126089D-01
MO Center= 4.0D-02, 1.6D-01, -1.5D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.536353 1 Zn px 169 -7.122688 3 S s
132 6.291767 2 S s 170 2.180591 3 S px
15 -1.971531 1 Zn px 133 1.858532 2 S px
80 1.697882 1 Zn fxxx 83 1.667673 1 Zn fxyy
85 1.669435 1 Zn fxzz 125 1.622178 2 S s
Vector 85 Occ=0.000000D+00 E= 9.815430D-01
MO Center= 2.5D-02, 1.5D-01, -3.3D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.928316 1 Zn s 5 4.362408 1 Zn s
54 3.501773 1 Zn dxx 132 -2.811810 2 S s
7 2.644049 1 Zn s 162 2.506070 3 S s
48 -2.472445 1 Zn dxx 125 2.316244 2 S s
169 -2.155288 3 S s 57 1.885689 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.273521D+00
MO Center= -1.6D-01, 1.6D-01, -3.3D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.544002 2 S s 162 -7.706089 3 S s
24 3.160680 1 Zn px 151 -2.783855 2 S dxx
154 -2.785431 2 S dyy 156 -2.785147 2 S dzz
191 2.586352 3 S dyy 188 2.566272 3 S dxx
193 2.570079 3 S dzz 123 -1.138136 2 S s
Vector 87 Occ=0.000000D+00 E= 1.349301D+00
MO Center= 2.4D-01, 1.6D-01, 1.8D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.399481 1 Zn fxxy 180 -1.106521 3 S py
177 1.086648 3 S py 174 -1.001577 3 S py
143 -0.911619 2 S py 140 0.878495 2 S py
137 -0.815605 2 S py 171 0.767416 3 S py
134 0.661451 2 S py 86 -0.549990 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.361601D+00
MO Center= -1.6D-01, 1.6D-01, -1.8D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.445745 1 Zn fxxz 141 1.043532 2 S pz
144 -1.039630 2 S pz 138 -0.962691 2 S pz
181 -0.924115 3 S pz 178 0.866042 3 S pz
175 -0.817182 3 S pz 135 0.726758 2 S pz
172 0.663382 3 S pz 87 -0.596744 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.374620D+00
MO Center= 2.3D-02, 1.6D-01, 5.7D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.956393 1 Zn fxyz 74 -0.275104 1 Zn fxyz
186 -0.235208 3 S dyz 149 0.220816 2 S dyz
64 0.108757 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.374663D+00
MO Center= 2.3D-02, 1.6D-01, -8.6D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.988474 1 Zn fxyy 85 -1.967441 1 Zn fxzz
125 -0.236770 2 S s 7 -0.146568 1 Zn s
162 -0.141989 3 S s 73 -0.137372 1 Zn fxyy
75 0.137666 1 Zn fxzz 54 0.131622 1 Zn dxx
148 0.122106 2 S dyy 187 0.120688 3 S dzz
Vector 91 Occ=0.000000D+00 E= 1.382920D+00
MO Center= 1.7D-02, 1.6D-01, 1.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.460359 1 Zn fyzz 86 -0.820607 1 Zn fyyy
78 -0.166866 1 Zn fyzz 19 0.073760 1 Zn py
16 -0.069566 1 Zn py 68 0.067896 1 Zn fyzz
76 0.055329 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.382923D+00
MO Center= 1.7D-02, 1.6D-01, 1.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.443886 1 Zn fyyz 89 -0.836766 1 Zn fzzz
77 -0.167812 1 Zn fyyz 20 0.079034 1 Zn pz
67 0.067497 1 Zn fyyz 17 -0.063290 1 Zn pz
79 0.054362 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.436210D+00
MO Center= 7.8D-02, 1.5D-01, -8.6D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.670587 3 S s 125 12.683111 2 S s
7 6.883914 1 Zn s 54 -6.466612 1 Zn dxx
188 -3.807665 3 S dxx 151 -3.527390 2 S dxx
191 -3.269867 3 S dyy 193 -3.246421 3 S dzz
154 -3.018970 2 S dyy 156 -3.017860 2 S dzz
Vector 94 Occ=0.000000D+00 E= 1.448302D+00
MO Center= -1.4D-01, 1.6D-01, 1.2D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.461944 2 S py 177 -1.394637 3 S py
137 -1.307600 2 S py 174 1.224661 3 S py
143 -1.192733 2 S py 180 1.121828 3 S py
134 0.650727 2 S py 171 -0.597333 3 S py
49 0.433368 1 Zn dxy 55 -0.366011 1 Zn dxy
Vector 95 Occ=0.000000D+00 E= 1.465831D+00
MO Center= -3.1D-02, 1.6D-01, 4.0D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.433862 2 S pz 178 -1.412692 3 S pz
138 -1.269264 2 S pz 175 1.262726 3 S pz
181 1.153795 3 S pz 144 -1.147375 2 S pz
172 -0.622810 3 S pz 135 0.616649 2 S pz
50 0.422425 1 Zn dxz 56 -0.365867 1 Zn dxz
Vector 96 Occ=0.000000D+00 E= 1.554850D+00
MO Center= -1.4D-01, 1.6D-01, -7.7D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.801450 1 Zn s 169 2.215782 3 S s
5 2.143185 1 Zn s 7 -2.033625 1 Zn s
24 -1.919851 1 Zn px 54 1.747879 1 Zn dxx
132 -1.703857 2 S s 142 -1.606374 2 S px
57 1.416861 1 Zn dyy 59 1.414772 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597441D+00
MO Center= 1.2D-01, 1.6D-01, 6.3D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.398548 1 Zn s 5 11.195626 1 Zn s
7 -9.438963 1 Zn s 54 8.729453 1 Zn dxx
57 7.399638 1 Zn dyy 59 7.401718 1 Zn dzz
3 6.945210 1 Zn s 48 5.921271 1 Zn dxx
51 5.154331 1 Zn dyy 53 5.151622 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.599115D+00
MO Center= -9.4D-02, 1.6D-01, -2.7D-08, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.769968 1 Zn s 81 1.737789 1 Zn fxxy
5 1.287201 1 Zn s 140 -1.125297 2 S py
7 -1.079684 1 Zn s 177 -1.065625 3 S py
54 0.992990 1 Zn dxx 137 0.925968 2 S py
143 0.926676 2 S py 174 0.855826 3 S py
Vector 99 Occ=0.000000D+00 E= 1.611751D+00
MO Center= 1.8D-01, 1.6D-01, -2.3D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.716747 1 Zn fxxz 178 -1.218021 3 S pz
141 -1.028272 2 S pz 175 0.994901 3 S pz
181 0.974009 3 S pz 144 0.855547 2 S pz
138 0.839380 2 S pz 172 -0.644244 3 S pz
135 -0.573275 2 S pz 89 -0.498165 1 Zn fzzz
Vector 100 Occ=0.000000D+00 E= 1.842624D+00
MO Center= -7.1D-02, 1.6D-01, 7.0D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.091374 1 Zn dxx 48 2.917008 1 Zn dxx
162 -2.499365 3 S s 139 -2.149943 2 S px
176 2.055446 3 S px 4 2.011077 1 Zn s
125 -1.945595 2 S s 3 1.458669 1 Zn s
136 1.136306 2 S px 173 -1.086994 3 S px
Vector 101 Occ=0.000000D+00 E= 1.879929D+00
MO Center= -1.7D+00, 1.7D-01, 1.3D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.798303 2 S dyz 155 -1.141460 2 S dyz
84 -0.677129 1 Zn fxyz 186 -0.609033 3 S dyz
192 0.383551 3 S dyz 58 0.091978 1 Zn dyz
Vector 102 Occ=0.000000D+00 E= 1.880311D+00
MO Center= -1.8D+00, 1.7D-01, 2.9D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.923405 2 S dyy 150 -0.902298 2 S dzz
154 -0.617473 2 S dyy 156 0.542009 2 S dzz
85 0.382680 1 Zn fxzz 83 -0.272926 1 Zn fxyy
185 -0.259154 3 S dyy 187 0.253063 3 S dzz
193 -0.178721 3 S dzz 169 -0.162055 3 S s
Vector 103 Occ=0.000000D+00 E= 1.887297D+00
MO Center= 1.7D+00, 1.5D-01, 5.2D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.806053 3 S dyz 192 -1.159394 3 S dyz
149 0.637248 2 S dyz 155 -0.412913 2 S dyz
84 0.362093 1 Zn fxyz 58 0.188039 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.888623D+00
MO Center= 1.7D+00, 1.5D-01, -8.7D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.912282 3 S dyy 187 -0.881629 3 S dzz
193 0.631391 3 S dzz 169 0.580158 3 S s
191 -0.519854 3 S dyy 24 -0.478161 1 Zn px
48 -0.453748 1 Zn dxx 139 0.447953 2 S px
85 -0.400826 1 Zn fxzz 7 -0.396319 1 Zn s
Vector 105 Occ=0.000000D+00 E= 1.962331D+00
MO Center= 2.6D-01, 1.6D-01, 6.8D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.089988 1 Zn px 169 -4.053094 3 S s
132 3.845014 2 S s 83 2.172592 1 Zn fxyy
125 2.154863 2 S s 85 2.136247 1 Zn fxzz
176 -1.738234 3 S px 15 -1.398301 1 Zn px
18 -1.048611 1 Zn px 142 0.974526 2 S px
Vector 106 Occ=0.000000D+00 E= 2.023246D+00
MO Center= -6.4D-01, 1.6D-01, 8.1D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.479996 2 S dxy 152 -1.240188 2 S dxy
81 1.075915 1 Zn fxxy 183 -1.043859 3 S dxy
189 0.903253 3 S dxy 86 -0.441467 1 Zn fyyy
88 -0.442512 1 Zn fyzz 16 0.248556 1 Zn py
19 0.231206 1 Zn py 177 -0.154798 3 S py
Vector 107 Occ=0.000000D+00 E= 2.029026D+00
MO Center= -1.7D+00, 1.7D-01, -1.6D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.784940 2 S dxz 153 -1.518680 2 S dxz
82 0.946958 1 Zn fxxz 184 -0.447013 3 S dxz
87 -0.387535 1 Zn fyyz 89 -0.388398 1 Zn fzzz
190 0.369002 3 S dxz 56 -0.366407 1 Zn dxz
50 -0.311963 1 Zn dxz 38 -0.282948 1 Zn dxz
Vector 108 Occ=0.000000D+00 E= 2.041390D+00
MO Center= 6.1D-01, 1.6D-01, -3.4D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.547711 3 S dxy 189 -1.392924 3 S dxy
146 1.145042 2 S dxy 152 -1.030474 2 S dxy
37 -0.971272 1 Zn dxy 49 -0.921475 1 Zn dxy
31 0.894858 1 Zn dxy 55 -0.642723 1 Zn dxy
180 0.449755 3 S py 143 -0.406293 2 S py
Vector 109 Occ=0.000000D+00 E= 2.063168D+00
MO Center= 1.7D+00, 1.5D-01, 2.0D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.808630 3 S dxz 190 -1.613871 3 S dxz
38 -1.060861 1 Zn dxz 32 0.962666 1 Zn dxz
50 -0.941663 1 Zn dxz 147 0.557430 2 S dxz
153 -0.543505 2 S dxz 82 -0.512525 1 Zn fxxz
56 -0.507026 1 Zn dxz 181 0.399154 3 S pz
Vector 110 Occ=0.000000D+00 E= 2.084223D+00
MO Center= 1.7D-02, 1.6D-01, 6.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.678397 1 Zn dyz 34 -3.924008 1 Zn dyz
52 2.358955 1 Zn dyz 109 1.509828 1 Zn gxxyz
116 1.508783 1 Zn gyyyz 118 1.510171 1 Zn gyzzz
46 -1.369987 1 Zn dyz 58 -0.786658 1 Zn dyz
94 0.212870 1 Zn gxxyz 101 0.213409 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.084267D+00
MO Center= 1.7D-02, 1.6D-01, -1.0D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.347359 1 Zn dyy 41 -2.330959 1 Zn dzz
33 -1.966860 1 Zn dyy 35 1.957098 1 Zn dzz
51 1.176937 1 Zn dyy 53 -1.182077 1 Zn dzz
115 0.757634 1 Zn gyyyy 108 0.753336 1 Zn gxxyy
110 -0.756461 1 Zn gxxzz 119 -0.751807 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.160183D+00
MO Center= 3.8D-02, 1.6D-01, 1.0D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.809107 1 Zn dxy 31 -4.081154 1 Zn dxy
49 2.742298 1 Zn dxy 111 1.540722 1 Zn gxyyy
113 1.542401 1 Zn gxyzz 106 1.530219 1 Zn gxxxy
43 -1.411684 1 Zn dxy 55 -1.355761 1 Zn dxy
180 0.305140 3 S py 143 -0.299493 2 S py
Vector 113 Occ=0.000000D+00 E= 2.165302D+00
MO Center= 6.0D-02, 1.6D-01, -9.7D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.781440 1 Zn dxz 32 -4.056341 1 Zn dxz
50 2.720424 1 Zn dxz 112 1.529705 1 Zn gxyyz
114 1.531383 1 Zn gxzzz 107 1.521035 1 Zn gxxxz
44 -1.403340 1 Zn dxz 56 -1.368511 1 Zn dxz
184 0.321714 3 S dxz 181 0.316965 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.219137D+00
MO Center= -2.7D-02, 1.6D-01, -2.0D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.724826 1 Zn dxx 4 -3.713598 1 Zn s
5 -3.266676 1 Zn s 176 2.424437 3 S px
139 -2.408248 2 S px 162 -2.327087 3 S s
125 -2.216060 2 S s 36 2.152960 1 Zn dxx
35 1.841656 1 Zn dzz 33 1.822569 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.313832D+00
MO Center= 6.0D-02, 1.6D-01, -6.0D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.331070 1 Zn px 162 -2.272658 3 S s
125 2.048038 2 S s 18 1.781721 1 Zn px
85 -1.786429 1 Zn fxzz 83 -1.776434 1 Zn fxyy
176 1.582108 3 S px 139 1.282509 2 S px
188 -1.263481 3 S dxx 161 1.109650 3 S s
Vector 116 Occ=0.000000D+00 E= 2.473843D+00
MO Center= 4.5D-02, 1.6D-01, 5.9D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.432892 3 S s 125 4.170916 2 S s
54 -3.899540 1 Zn dxx 36 2.436427 1 Zn dxx
7 -2.239021 1 Zn s 30 -2.246418 1 Zn dxx
169 1.811984 3 S s 161 -1.537265 3 S s
132 1.380634 2 S s 179 -1.382457 3 S px
Vector 117 Occ=0.000000D+00 E= 3.578147D+00
MO Center= -2.0D-01, 1.6D-01, 2.2D-11, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.515775 2 S s 124 5.471423 2 S s
161 -4.928808 3 S s 162 -4.946070 3 S s
151 -2.561382 2 S dxx 154 -2.514251 2 S dyy
156 -2.514231 2 S dzz 188 2.316791 3 S dxx
191 2.265149 3 S dyy 193 2.260801 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.692120D+00
MO Center= 1.4D-01, 1.6D-01, 7.6D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.739442 3 S s 125 8.159416 2 S s
7 5.773900 1 Zn s 161 5.286987 3 S s
124 4.968455 2 S s 54 -3.930954 1 Zn dxx
188 -3.282526 3 S dxx 191 -3.119069 3 S dyy
193 -3.114605 3 S dzz 151 -3.090488 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.736647D+00
MO Center= 1.7D-02, 1.6D-01, -1.2D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.465396 1 Zn fxxy 76 1.413111 1 Zn fyyy
78 1.408507 1 Zn fyzz 13 -1.218641 1 Zn py
86 -0.937087 1 Zn fyyy 88 -0.935170 1 Zn fyzz
81 -0.923876 1 Zn fxxy 16 0.543879 1 Zn py
25 -0.510194 1 Zn py 22 -0.398858 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.739793D+00
MO Center= 1.7D-02, 1.6D-01, 1.1D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.465080 1 Zn fxxz 77 1.414882 1 Zn fyyz
79 1.410274 1 Zn fzzz 14 -1.217779 1 Zn pz
87 -0.938416 1 Zn fyyz 89 -0.936489 1 Zn fzzz
82 -0.925092 1 Zn fxxz 17 0.544363 1 Zn pz
26 -0.510105 1 Zn pz 23 -0.398268 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940845D+00
MO Center= 5.8D-02, 1.6D-01, -9.2D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.361073 1 Zn px 132 1.694005 2 S s
162 -1.649156 3 S s 169 -1.642016 3 S s
161 -1.590842 3 S s 73 -1.519872 1 Zn fxyy
75 -1.511436 1 Zn fxzz 125 1.247771 2 S s
70 -1.240516 1 Zn fxxx 124 1.245161 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192676D+00
MO Center= 9.6D-03, 1.6D-01, 2.8D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.477823 1 Zn s 3 14.641335 1 Zn s
48 11.371364 1 Zn dxx 51 11.008669 1 Zn dyy
53 11.008415 1 Zn dzz 6 -10.600504 1 Zn s
5 9.306124 1 Zn s 7 -6.323715 1 Zn s
54 6.206470 1 Zn dxx 57 6.138494 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665308D+00
MO Center= 1.7D-02, 1.6D-01, -7.9D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836241 1 Zn fyyz 87 -1.564348 1 Zn fyyz
79 -0.943942 1 Zn fzzz 89 0.525015 1 Zn fzzz
67 0.158604 1 Zn fyyz 69 -0.052947 1 Zn fzzz
20 -0.038668 1 Zn pz 17 0.034101 1 Zn pz
74 0.025062 1 Zn fxyz
Vector 124 Occ=0.000000D+00 E= 4.665308D+00
MO Center= 1.7D-02, 1.6D-01, -7.6D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.834642 1 Zn fyzz 88 -1.563108 1 Zn fyzz
76 -0.945539 1 Zn fyyy 86 0.526254 1 Zn fyyy
68 0.158627 1 Zn fyzz 66 -0.052924 1 Zn fyyy
19 -0.038839 1 Zn py 16 0.034696 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.675359D+00
MO Center= 1.6D-02, 1.6D-01, -4.0D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635318 1 Zn fxyz 84 -2.583074 1 Zn fxyz
64 0.259644 1 Zn fxyz 192 0.083142 3 S dyz
155 -0.074473 2 S dyz 186 -0.044184 3 S dyz
149 0.040931 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675368D+00
MO Center= 1.6D-02, 1.6D-01, -1.5D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.319667 1 Zn fxyy 75 -2.315624 1 Zn fxzz
83 -1.295618 1 Zn fxyy 85 1.287463 1 Zn fxzz
63 0.129854 1 Zn fxyy 65 -0.129790 1 Zn fxzz
191 0.044140 3 S dyy 193 -0.039015 3 S dzz
154 -0.038562 2 S dyy 156 0.035923 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790663D+00
MO Center= 1.8D-02, 1.6D-01, 3.0D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.969070 1 Zn fxxy 81 -1.802448 1 Zn fxxy
78 -0.770067 1 Zn fyzz 76 -0.758249 1 Zn fyyy
88 0.561711 1 Zn fyzz 86 0.555146 1 Zn fyyy
189 -0.278612 3 S dxy 152 0.256676 2 S dxy
61 0.169475 1 Zn fxxy 177 0.140805 3 S py
Vector 128 Occ=0.000000D+00 E= 4.793694D+00
MO Center= 1.8D-02, 1.6D-01, -3.0D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.969215 1 Zn fxxz 82 -1.803599 1 Zn fxxz
79 -0.764120 1 Zn fzzz 77 -0.752664 1 Zn fyyz
89 0.558886 1 Zn fzzz 87 0.552525 1 Zn fyyz
190 -0.279982 3 S dxz 153 0.256609 2 S dxz
62 0.169532 1 Zn fxxz 178 0.141923 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092611D+00
MO Center= 1.5D-02, 1.6D-01, 2.3D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.977939 1 Zn fxyy 85 1.985333 1 Zn fxzz
75 -1.717622 1 Zn fxzz 73 -1.704767 1 Zn fxyy
70 1.470302 1 Zn fxxx 15 -1.190634 1 Zn px
24 1.181394 1 Zn px 169 -1.079078 3 S s
162 1.068554 3 S s 132 0.913943 2 S s
Vector 130 Occ=0.000000D+00 E= 5.992971D+00
MO Center= 1.7D-02, 1.6D-01, 1.2D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.289771 1 Zn dyz 40 -3.932309 1 Zn dyz
109 -3.377521 1 Zn gxxyz 116 -3.392702 1 Zn gyyyz
118 -3.388723 1 Zn gyzzz 46 1.671721 1 Zn dyz
52 -1.348071 1 Zn dyz 58 0.400140 1 Zn dyz
94 -0.064927 1 Zn gxxyz 103 -0.062751 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.992983D+00
MO Center= 1.7D-02, 1.6D-01, 2.7D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.650323 1 Zn dyy 35 -2.639437 1 Zn dzz
39 -1.978183 1 Zn dyy 41 1.954125 1 Zn dzz
115 -1.704830 1 Zn gyyyy 108 -1.694391 1 Zn gxxyy
110 1.683095 1 Zn gxxzz 119 1.685869 1 Zn gzzzz
45 0.843799 1 Zn dyy 47 -0.827919 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051126D+00
MO Center= 1.6D-02, 1.6D-01, 1.3D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519384 1 Zn dxy 37 -4.161066 1 Zn dxy
111 -3.509282 1 Zn gxyyy 113 -3.504151 1 Zn gxyzz
106 -3.414445 1 Zn gxxxy 43 1.752869 1 Zn dxy
49 -1.620227 1 Zn dxy 55 0.663480 1 Zn dxy
180 -0.110911 3 S py 143 0.108656 2 S py
Vector 133 Occ=0.000000D+00 E= 6.054345D+00
MO Center= 1.6D-02, 1.6D-01, -1.3D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.520545 1 Zn dxz 38 -4.162228 1 Zn dxz
112 -3.511498 1 Zn gxyyz 114 -3.506363 1 Zn gxzzz
107 -3.415630 1 Zn gxxxz 44 1.753332 1 Zn dxz
50 -1.620980 1 Zn dxz 56 0.663706 1 Zn dxz
181 -0.110889 3 S pz 144 0.108769 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213371D+00
MO Center= 1.9D-02, 1.6D-01, 5.0D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.596228 1 Zn dxx 36 -2.869657 1 Zn dxx
54 2.282626 1 Zn dxx 162 -2.190822 3 S s
105 -2.104567 1 Zn gxxxx 117 2.107533 1 Zn gyyzz
125 -1.912080 2 S s 35 -1.806327 1 Zn dzz
33 -1.787344 1 Zn dyy 48 -1.519867 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082394D+00
MO Center= 1.7D-02, 1.6D-01, 8.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.909831 1 Zn gyyzz 115 -0.852119 1 Zn gyyyy
102 -0.713311 1 Zn gyyzz 119 -0.693002 1 Zn gzzzz
108 0.553554 1 Zn gxxyy 4 -0.460801 1 Zn s
110 -0.417462 1 Zn gxxzz 48 -0.170500 1 Zn dxx
51 -0.166854 1 Zn dyy 53 -0.167504 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082419D+00
MO Center= 1.7D-02, 1.6D-01, 8.7D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.387600 1 Zn gyyyz 118 -3.066439 1 Zn gyzzz
109 -0.979959 1 Zn gxxyz 101 -0.521691 1 Zn gyyyz
103 0.471282 1 Zn gyzzz 94 0.150367 1 Zn gxxyz
112 0.056766 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084406D+00
MO Center= 1.7D-02, 1.6D-01, 1.1D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.736136 1 Zn gxyzz 111 -2.454034 1 Zn gxyyy
98 -1.035183 1 Zn gxyzz 96 0.378839 1 Zn gxyyy
106 0.223186 1 Zn gxxxy 108 -0.043020 1 Zn gxxyy
110 0.036227 1 Zn gxxzz 91 -0.032977 1 Zn gxxxy
117 -0.030848 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084413D+00
MO Center= 1.7D-02, 1.6D-01, 1.3D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.027046 1 Zn gxyyz 114 -2.168568 1 Zn gxzzz
97 -1.082291 1 Zn gxyyz 99 0.332567 1 Zn gxzzz
107 -0.186449 1 Zn gxxxz 109 0.078888 1 Zn gxxyz
116 -0.034088 1 Zn gyyyz 92 0.027506 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085026D+00
MO Center= 1.7D-02, 1.6D-01, -9.7D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.694875 1 Zn gxxyy 110 -3.628400 1 Zn gxxzz
119 0.703432 1 Zn gzzzz 117 -0.662638 1 Zn gyyzz
93 -0.575789 1 Zn gxxyy 95 0.550195 1 Zn gxxzz
115 -0.511483 1 Zn gyyyy 104 -0.111922 1 Zn gzzzz
102 0.095543 1 Zn gyyzz 100 0.076027 1 Zn gyyyy
Vector 140 Occ=0.000000D+00 E= 7.085045D+00
MO Center= 1.7D-02, 1.6D-01, -2.4D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.322914 1 Zn gxxyz 118 -1.646144 1 Zn gyzzz
94 -1.125927 1 Zn gxxyz 116 -0.783575 1 Zn gyyyz
103 0.254272 1 Zn gyzzz 101 0.121606 1 Zn gyyyz
112 -0.088058 1 Zn gxyyz 107 0.032170 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.095816D+00
MO Center= 1.8D-02, 1.6D-01, -3.4D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548294 1 Zn gxxxy 113 -2.963105 1 Zn gxyzz
111 -2.388378 1 Zn gxyyy 91 -0.528808 1 Zn gxxxy
98 0.470467 1 Zn gxyzz 96 0.382118 1 Zn gxyyy
31 -0.145517 1 Zn dxy 37 0.123422 1 Zn dxy
49 0.092540 1 Zn dxy 189 0.084011 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098094D+00
MO Center= 1.8D-02, 1.6D-01, 2.9D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.550024 1 Zn gxxxz 114 -2.654355 1 Zn gxzzz
112 -2.174732 1 Zn gxyyz 92 -0.529128 1 Zn gxxxz
99 0.422807 1 Zn gxzzz 97 0.349091 1 Zn gxyyz
32 -0.144723 1 Zn dxz 38 0.122969 1 Zn dxz
50 0.092509 1 Zn dxz 190 0.084377 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178811D+00
MO Center= 1.7D-02, 1.6D-01, -1.7D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.868650 1 Zn gxxzz 108 2.758313 1 Zn gxxyy
105 -1.512244 1 Zn gxxxx 117 -0.980663 1 Zn gyyzz
3 0.747206 1 Zn s 48 -0.668736 1 Zn dxx
4 0.649135 1 Zn s 5 0.645683 1 Zn s
95 -0.609440 1 Zn gxxzz 93 -0.592581 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045065D+00
MO Center= 1.8D-02, 1.6D-01, 3.6D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.383148 1 Zn s 3 27.333269 1 Zn s
6 -24.371583 1 Zn s 48 20.214389 1 Zn dxx
51 19.799653 1 Zn dyy 53 19.799167 1 Zn dzz
108 -17.454318 1 Zn gxxyy 110 -17.455821 1 Zn gxxzz
117 -17.448660 1 Zn gyyzz 39 -11.917353 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.202411D+01
MO Center= -9.0D-01, 1.6D-01, 1.6D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.310315 2 S s 125 3.225999 2 S s
161 -2.825082 3 S s 122 -2.670187 2 S s
145 -2.035991 2 S dxx 148 -2.027114 2 S dyy
150 -2.026772 2 S dzz 159 1.735510 3 S s
162 -1.689988 3 S s 154 -1.509010 2 S dyy
Vector 146 Occ=0.000000D+00 E= 1.208664D+01
MO Center= 8.8D-01, 1.6D-01, -5.8D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.390970 3 S s 161 4.239032 3 S s
125 3.250406 2 S s 124 2.739285 2 S s
159 -2.670135 3 S s 7 2.237578 1 Zn s
182 -2.086393 3 S dxx 185 -2.081206 3 S dyy
187 -2.082721 3 S dzz 122 -1.734956 2 S s
Vector 147 Occ=0.000000D+00 E= 1.542229D+01
MO Center= 1.6D-02, 1.6D-01, -2.6D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.530647 1 Zn gxxyy 115 1.515244 1 Zn gyyyy
119 -1.461539 1 Zn gzzzz 110 -1.445175 1 Zn gxxzz
39 1.354327 1 Zn dyy 41 -1.320300 1 Zn dzz
95 0.935395 1 Zn gxxzz 104 0.927632 1 Zn gzzzz
100 -0.922965 1 Zn gyyyy 93 -0.912256 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542230D+01
MO Center= 1.6D-02, 1.6D-01, -6.9D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.975898 1 Zn gxxyz 116 2.977086 1 Zn gyyyz
118 2.976628 1 Zn gyzzz 40 2.674689 1 Zn dyz
94 -1.847701 1 Zn gxxyz 101 -1.851275 1 Zn gyyyz
103 -1.850009 1 Zn gyzzz 34 -1.482620 1 Zn dyz
52 0.677143 1 Zn dyz 46 0.423857 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546405D+01
MO Center= -1.4D-01, 1.6D-01, -1.6D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.929681 1 Zn py 22 6.761500 1 Zn py
71 -5.500561 1 Zn fxxy 76 -5.482806 1 Zn fyyy
78 -5.481461 1 Zn fyzz 16 4.095305 1 Zn py
81 -3.585694 1 Zn fxxy 86 -3.592531 1 Zn fyyy
88 -3.593077 1 Zn fyzz 19 2.840755 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546612D+01
MO Center= -1.5D-01, 1.6D-01, 1.6D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.271281 1 Zn pz 23 7.052839 1 Zn pz
72 -5.738865 1 Zn fxxz 77 -5.719414 1 Zn fyyz
79 -5.718035 1 Zn fzzz 17 4.271751 1 Zn pz
82 -3.739759 1 Zn fxxz 87 -3.747175 1 Zn fyyz
89 -3.747741 1 Zn fzzz 20 2.963201 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.546769D+01
MO Center= 1.8D-01, 1.6D-01, -1.7D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.067644 1 Zn py 22 10.290198 1 Zn py
71 -8.380917 1 Zn fxxy 76 -8.341737 1 Zn fyyy
78 -8.339375 1 Zn fyzz 16 6.231114 1 Zn py
81 -5.456427 1 Zn fxxy 86 -5.466928 1 Zn fyyy
88 -5.467878 1 Zn fyzz 19 4.322435 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547020D+01
MO Center= 1.8D-01, 1.6D-01, 1.9D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.835714 1 Zn pz 23 10.092462 1 Zn pz
72 -8.221296 1 Zn fxxz 77 -8.182266 1 Zn fyyz
79 -8.179973 1 Zn fzzz 17 6.111313 1 Zn pz
82 -5.350958 1 Zn fxxz 87 -5.361519 1 Zn fyyz
89 -5.362448 1 Zn fzzz 20 4.239406 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556928D+01
MO Center= -3.6D-02, 1.6D-01, 2.9D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.045829 1 Zn px 21 12.065760 1 Zn px
73 -9.963886 1 Zn fxyy 75 -9.948143 1 Zn fxzz
70 -9.662550 1 Zn fxxx 15 7.191451 1 Zn px
80 -6.315783 1 Zn fxxx 83 -6.214927 1 Zn fxyy
85 -6.221406 1 Zn fxzz 18 4.889431 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558494D+01
MO Center= 4.3D-02, 1.6D-01, 1.0D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.242439 1 Zn gyyzz 48 -1.622887 1 Zn dxx
119 1.628497 1 Zn gzzzz 115 1.614060 1 Zn gyyyy
6 1.546299 1 Zn s 12 1.412496 1 Zn px
36 -1.389021 1 Zn dxx 41 1.383419 1 Zn dzz
39 1.370577 1 Zn dyy 35 -1.276348 1 Zn dzz
Vector 155 Occ=0.000000D+00 E= 1.560499D+01
MO Center= 1.7D-02, 1.6D-01, 7.2D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.609983 1 Zn fyyz 77 -1.490481 1 Zn fyyz
69 -0.866785 1 Zn fzzz 87 0.623626 1 Zn fyyz
79 0.512846 1 Zn fzzz 89 -0.197360 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.560499D+01
MO Center= 1.7D-02, 1.6D-01, 5.4D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.605122 1 Zn fyzz 78 -1.514949 1 Zn fyzz
66 -0.871646 1 Zn fyyy 88 0.605458 1 Zn fyzz
76 0.488377 1 Zn fyyy 86 -0.215529 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.561267D+01
MO Center= 1.7D-02, 1.6D-01, 1.4D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.137981 1 Zn fxyy 65 -2.120466 1 Zn fxzz
75 1.300066 1 Zn fxzz 73 -1.158813 1 Zn fxyy
83 0.557845 1 Zn fxyy 85 -0.457120 1 Zn fxzz
12 -0.106978 1 Zn px 21 -0.090665 1 Zn px
70 0.076231 1 Zn fxxx 15 -0.056238 1 Zn px
Vector 158 Occ=0.000000D+00 E= 1.561267D+01
MO Center= 1.7D-02, 1.6D-01, 5.8D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258593 1 Zn fxyz 74 -2.458962 1 Zn fxyz
84 1.014998 1 Zn fxyz 192 -0.026426 3 S dyz
Vector 159 Occ=0.000000D+00 E= 1.564529D+01
MO Center= 4.3D-02, 1.6D-01, 1.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.711958 1 Zn gxxyy 110 7.727408 1 Zn gxxzz
117 7.270608 1 Zn gyyzz 6 7.118383 1 Zn s
4 -4.770167 1 Zn s 30 -4.107519 1 Zn dxx
105 4.089338 1 Zn gxxxx 33 -3.791276 1 Zn dyy
35 -3.799542 1 Zn dzz 51 -3.700484 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566911D+01
MO Center= 1.6D-02, 1.6D-01, -3.7D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706961 1 Zn fxxy 71 -1.358595 1 Zn fxxy
81 0.866736 1 Zn fxxy 68 -0.668241 1 Zn fyzz
66 -0.659332 1 Zn fyyy 78 0.648543 1 Zn fyzz
76 0.643368 1 Zn fyyy 13 -0.336066 1 Zn py
22 -0.307936 1 Zn py 16 -0.154821 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.567120D+01
MO Center= 1.6D-02, 1.6D-01, 3.6D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707643 1 Zn fxxz 72 -1.348948 1 Zn fxxz
82 0.873407 1 Zn fxxz 69 -0.663206 1 Zn fzzz
67 -0.654667 1 Zn fyyz 79 0.655815 1 Zn fzzz
77 0.650854 1 Zn fyyz 14 -0.350296 1 Zn pz
23 -0.320108 1 Zn pz 17 -0.162237 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.584053D+01
MO Center= 1.8D-02, 1.6D-01, -2.2D-11, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.003409 1 Zn px 70 -2.693315 1 Zn fxxx
21 2.346986 1 Zn px 83 -2.048458 1 Zn fxyy
85 -2.052963 1 Zn fxzz 15 1.891940 1 Zn px
65 -1.734189 1 Zn fxzz 63 -1.715528 1 Zn fxyy
18 1.296308 1 Zn px 60 0.989043 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.703157D+01
MO Center= -1.0D+00, 1.6D-01, 6.2D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.174433 2 S py 127 -1.033530 2 S py
137 -0.812140 2 S py 167 -0.717932 3 S py
164 0.632160 3 S py 140 0.502486 2 S py
174 0.493562 3 S py 143 -0.344132 2 S py
177 -0.301428 3 S py 134 0.198740 2 S py
Vector 164 Occ=0.000000D+00 E= 1.703510D+01
MO Center= -1.8D+00, 1.7D-01, -4.6D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.310847 2 S pz 128 -1.153106 2 S pz
138 -0.907708 2 S pz 141 0.564233 2 S pz
168 -0.421135 3 S pz 144 -0.392780 2 S pz
165 0.371256 3 S pz 175 0.287455 3 S pz
135 0.235684 2 S pz 178 -0.171136 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.705710D+01
MO Center= 1.0D+00, 1.5D-01, -2.9D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.175675 3 S py 164 -1.033255 3 S py
174 -0.817839 3 S py 130 0.719198 2 S py
127 -0.631727 2 S py 177 0.517763 3 S py
137 -0.503004 2 S py 180 -0.377249 3 S py
140 0.322105 2 S py 171 0.252651 3 S py
Vector 166 Occ=0.000000D+00 E= 1.707405D+01
MO Center= 1.8D+00, 1.5D-01, 1.4D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.311694 3 S pz 165 -1.152989 3 S pz
175 -0.911689 3 S pz 178 0.574235 3 S pz
131 0.422692 2 S pz 181 -0.412414 3 S pz
128 -0.370768 2 S pz 138 -0.297764 2 S pz
172 0.267817 3 S pz 141 0.194815 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.725411D+01
MO Center= -5.0D-01, 1.6D-01, -6.4D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.098065 2 S px 24 1.049127 1 Zn px
169 -1.005098 3 S s 126 0.949648 2 S px
12 -0.891231 1 Zn px 166 -0.871042 3 S px
132 0.859623 2 S s 136 0.849080 2 S px
163 0.754838 3 S px 139 -0.713599 2 S px
Vector 168 Occ=0.000000D+00 E= 1.744281D+01
MO Center= 4.9D-01, 1.6D-01, 3.9D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.564045 3 S s 125 1.440932 2 S s
166 -1.111665 3 S px 54 -0.991808 1 Zn dxx
176 -0.963073 3 S px 163 0.950645 3 S px
173 0.919742 3 S px 129 0.884675 2 S px
139 0.787800 2 S px 126 -0.754979 2 S px
Vector 169 Occ=0.000000D+00 E= 1.934790D+01
MO Center= 1.7D-02, 1.6D-01, 1.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.748004 1 Zn gyyzz 117 -3.113099 1 Zn gyyzz
100 -0.988697 1 Zn gyyyy 104 -0.924893 1 Zn gzzzz
115 0.545463 1 Zn gyyyy 119 0.511120 1 Zn gzzzz
93 0.196996 1 Zn gxxyy 95 -0.187951 1 Zn gxxzz
110 0.117625 1 Zn gxxzz 108 -0.092211 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934790D+01
MO Center= 1.7D-02, 1.6D-01, 1.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.894388 1 Zn gyyyz 103 -3.767264 1 Zn gyzzz
116 -2.119068 1 Zn gyyyz 118 2.050646 1 Zn gyzzz
94 -0.383492 1 Zn gxxyz 109 0.209043 1 Zn gxxyz
97 0.058197 1 Zn gxyyz 112 -0.031670 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.935021D+01
MO Center= 1.7D-02, 1.6D-01, 1.8D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.932846 1 Zn gxyzz 113 -4.318343 1 Zn gxyzz
96 -2.892450 1 Zn gxyyy 111 1.573050 1 Zn gxyyy
91 0.249793 1 Zn gxxxy 106 -0.137416 1 Zn gxxxy
93 -0.041974 1 Zn gxxyy 102 -0.037261 1 Zn gyyzz
95 0.035318 1 Zn gxxzz
Vector 172 Occ=0.000000D+00 E= 1.935022D+01
MO Center= 1.7D-02, 1.6D-01, 1.6D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.276633 1 Zn gxyyz 112 -4.503405 1 Zn gxyyz
99 -2.555214 1 Zn gxzzz 114 1.391553 1 Zn gxzzz
92 -0.205111 1 Zn gxxxz 107 0.112878 1 Zn gxxxz
94 0.076390 1 Zn gxxyz 109 -0.041581 1 Zn gxxyz
101 -0.038107 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935143D+01
MO Center= 1.7D-02, 1.6D-01, 1.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.412543 1 Zn gxxyy 95 -4.273838 1 Zn gxxzz
108 -2.403255 1 Zn gxxyy 110 2.324770 1 Zn gxxzz
104 0.756984 1 Zn gzzzz 100 -0.689876 1 Zn gyyyy
119 -0.412910 1 Zn gzzzz 115 0.373917 1 Zn gyyyy
102 -0.272595 1 Zn gyyzz 117 0.145920 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935145D+01
MO Center= 1.7D-02, 1.6D-01, 5.9D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.687880 1 Zn gxxyz 109 -4.728843 1 Zn gxxyz
103 -1.616306 1 Zn gyzzz 101 -1.277912 1 Zn gyyyz
118 0.879063 1 Zn gyzzz 116 0.694862 1 Zn gyyyz
97 -0.093375 1 Zn gxyyz 112 0.050817 1 Zn gxyyz
92 0.037312 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935833D+01
MO Center= 1.7D-02, 1.6D-01, 1.8D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.098977 1 Zn gxxxy 98 -3.557430 1 Zn gxyzz
96 -2.897645 1 Zn gxyyy 106 -2.250575 1 Zn gxxxy
113 1.923209 1 Zn gxyzz 111 1.564071 1 Zn gxyyy
93 -0.091207 1 Zn gxxyy 108 0.049513 1 Zn gxxyy
37 -0.037396 1 Zn dxy 189 -0.035127 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.936011D+01
MO Center= 1.7D-02, 1.6D-01, -2.8D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.101784 1 Zn gxxxz 99 -3.200247 1 Zn gxzzz
97 -2.658512 1 Zn gxyyz 107 -2.252029 1 Zn gxxxz
114 1.728985 1 Zn gxzzz 112 1.434092 1 Zn gxyyz
94 -0.075568 1 Zn gxxyz 109 0.041272 1 Zn gxxyz
38 -0.037354 1 Zn dxz 190 -0.035188 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941202D+01
MO Center= 1.7D-02, 1.6D-01, -4.7D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.936726 1 Zn gxxzz 93 3.778780 1 Zn gxxyy
110 -2.205622 1 Zn gxxzz 108 -2.119573 1 Zn gxxyy
90 -1.323984 1 Zn gxxxx 102 -0.990265 1 Zn gyyzz
105 0.754939 1 Zn gxxxx 104 -0.509165 1 Zn gzzzz
48 0.498577 1 Zn dxx 100 -0.482910 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488827D+01
MO Center= 1.7D-02, 1.6D-01, 1.4D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073116 1 Zn py 71 -4.078274 1 Zn fxxy
76 -4.082831 1 Zn fyyy 78 -4.082844 1 Zn fyzz
61 -3.744935 1 Zn fxxy 66 -3.743188 1 Zn fyyy
68 -3.743209 1 Zn fyzz 22 2.948070 1 Zn py
10 1.761051 1 Zn py 16 1.751356 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.489005D+01
MO Center= 1.7D-02, 1.6D-01, -1.4D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073540 1 Zn pz 72 -4.078552 1 Zn fxxz
77 -4.083126 1 Zn fyyz 79 -4.083095 1 Zn fzzz
62 -3.744981 1 Zn fxxz 67 -3.743213 1 Zn fyyz
69 -3.743250 1 Zn fzzz 23 2.948379 1 Zn pz
11 1.761091 1 Zn pz 17 1.751546 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502989D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.260172 1 Zn px 70 -4.233046 1 Zn fxxx
73 -4.185519 1 Zn fxyy 75 -4.185505 1 Zn fxzz
60 -3.752620 1 Zn fxxx 63 -3.768060 1 Zn fxyy
65 -3.768105 1 Zn fxzz 21 3.085096 1 Zn px
15 1.865624 1 Zn px 9 1.775710 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134646D+01
MO Center= 1.7D-02, 1.6D-01, 9.0D-14, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.347359 1 Zn dyy 47 -11.243398 1 Zn dzz
33 -8.634550 1 Zn dyy 35 8.549749 1 Zn dzz
95 -7.325736 1 Zn gxxzz 100 7.331005 1 Zn gyyyy
93 7.267255 1 Zn gxxyy 104 -7.262159 1 Zn gzzzz
110 -5.418745 1 Zn gxxzz 115 5.426154 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134646D+01
MO Center= 1.7D-02, 1.6D-01, 4.0D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591448 1 Zn dyz 34 -17.184824 1 Zn dyz
94 14.593437 1 Zn gxxyz 101 14.593594 1 Zn gyyyz
103 14.593624 1 Zn gyzzz 109 10.799007 1 Zn gxxyz
116 10.798891 1 Zn gyyyz 118 10.798868 1 Zn gyzzz
40 -9.562471 1 Zn dyz 52 0.297482 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136527D+01
MO Center= 1.7D-02, 1.6D-01, 1.7D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581890 1 Zn dxy 31 -17.237914 1 Zn dxy
91 14.593014 1 Zn gxxxy 96 14.595912 1 Zn gxyyy
98 14.595923 1 Zn gxyzz 106 10.828437 1 Zn gxxxy
111 10.824449 1 Zn gxyyy 113 10.824437 1 Zn gxyzz
37 -9.515954 1 Zn dxy 49 0.348113 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136703D+01
MO Center= 1.7D-02, 1.6D-01, -1.7D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582552 1 Zn dxz 32 -17.238422 1 Zn dxz
92 14.593444 1 Zn gxxxz 97 14.596361 1 Zn gxyyz
99 14.596372 1 Zn gxzzz 107 10.828748 1 Zn gxxxz
112 10.824750 1 Zn gxyyz 114 10.824737 1 Zn gxzzz
38 -9.516255 1 Zn dxz 50 0.348117 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140568D+01
MO Center= 1.7D-02, 1.6D-01, 3.4D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027241 1 Zn dxx 30 -10.009419 1 Zn dxx
102 -8.470124 1 Zn gyyzz 90 8.406223 1 Zn gxxxx
47 -6.591575 1 Zn dzz 45 -6.415596 1 Zn dyy
117 -6.348161 1 Zn gyyzz 105 6.268041 1 Zn gxxxx
36 -5.434238 1 Zn dxx 35 5.119252 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674082D+01
MO Center= 1.7D-02, 1.6D-01, 7.1D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978168 1 Zn gxxyy 110 27.979817 1 Zn gxxzz
117 27.972826 1 Zn gyyzz 30 -21.149045 1 Zn dxx
33 -21.147700 1 Zn dyy 35 -21.150309 1 Zn dzz
93 20.627791 1 Zn gxxyy 95 20.629996 1 Zn gxxzz
102 20.624271 1 Zn gyyzz 6 17.223590 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430596D+01
MO Center= 1.7D-02, 1.6D-01, 9.1D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955820 1 Zn s 30 -26.473221 1 Zn dxx
33 -26.403996 1 Zn dyy 35 -26.403922 1 Zn dzz
108 25.679089 1 Zn gxxyy 110 25.679044 1 Zn gxxzz
117 25.651748 1 Zn gyyzz 3 20.813627 1 Zn s
6 20.207013 1 Zn s 5 -15.778933 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942706D+02
MO Center= -1.2D+00, 1.6D-01, 1.1D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.713336 2 S s 122 -1.527101 2 S s
120 -1.365372 2 S s 124 1.028055 2 S s
158 -0.930026 3 S s 159 0.828147 3 S s
125 0.810336 2 S s 123 0.753170 2 S s
157 0.741260 3 S s 161 -0.566595 3 S s
Vector 189 Occ=0.000000D+00 E= 1.943399D+02
MO Center= 1.2D+00, 1.5D-01, -1.9D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.713753 3 S s 159 -1.529385 3 S s
157 -1.365468 3 S s 162 1.052532 3 S s
161 1.013463 3 S s 121 0.930625 2 S s
122 -0.831280 2 S s 120 -0.741382 2 S s
160 0.741239 3 S s 125 0.697412 2 S s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.031799 0.295096 0.000000 -0.000093 -0.000044 -0.000000
2 S -4.186579 0.319006 0.000000 0.000149 0.000023 -0.000000
3 S 4.154780 0.281993 0.000000 -0.000056 0.000021 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 21.68 |
----------------------------------------
| WALL | 0.04 | 23.98 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -2575.57785428 -1.6D-05 0.00015 0.00010 0.00608 0.01227 70171.8
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.23231 -0.00015
2 Stretch 1 3 2.18180 -0.00006
3 Bend 2 1 3 179.85733 -0.00005
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.54D-06 2.51D-06 2.51D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5778534792 1.82D-03 2.57D-04 66622.9
2 -2575.5778544711 1.57D-04 5.48D-05 66706.7
Total DFT energy = -2575.577854471148
One electron energy = -4088.040133402245
Coulomb energy = 1373.913391472944
Exchange-Corr. energy = -122.281998593957
Nuclear repulsion energy = 260.830886052110
Numeric. integr. density = 60.999999956557
Total iterative time = 96.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475182D+02
MO Center= 1.7D-02, 1.6D-01, 2.3D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914752D+01
MO Center= -2.2D+00, 1.7D-01, -5.5D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654166 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910379D+01
MO Center= 2.2D+00, 1.5D-01, -4.2D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654161 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246622D+01
MO Center= 1.7D-02, 1.6D-01, 2.6D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986446 1 Zn s 3 -0.045041 1 Zn s
4 0.033503 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744369D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998884 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744350D+01
MO Center= 1.7D-02, 1.6D-01, 1.1D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998892 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744202D+01
MO Center= 1.7D-02, 1.6D-01, 4.5D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998861 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.227785D+00
MO Center= -2.2D+00, 1.7D-01, -1.9D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588993 2 S s 122 0.522344 2 S s
121 -0.320713 2 S s 120 -0.119651 2 S s
124 0.026782 2 S s
Vector 9 Occ=1.000000D+00 E=-8.185287D+00
MO Center= 2.2D+00, 1.5D-01, -3.0D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590234 3 S s 159 0.521364 3 S s
158 -0.320583 3 S s 157 -0.119614 3 S s
161 0.026773 3 S s
Vector 10 Occ=1.000000D+00 E=-6.196628D+00
MO Center= -2.2D+00, 1.7D-01, 4.8D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.706898 2 S py 127 0.378459 2 S py
137 0.059699 2 S py
Vector 11 Occ=1.000000D+00 E=-6.190137D+00
MO Center= -2.2D+00, 1.7D-01, 2.5D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707053 2 S pz 128 0.378568 2 S pz
138 0.059196 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.182728D+00
MO Center= -2.2D+00, 1.7D-01, -1.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707027 2 S px 126 0.378463 2 S px
136 0.060145 2 S px
Vector 13 Occ=1.000000D+00 E=-6.145806D+00
MO Center= 2.2D+00, 1.5D-01, 1.4D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707386 3 S pz 165 0.378399 3 S pz
175 0.058861 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.143804D+00
MO Center= 2.2D+00, 1.5D-01, -1.5D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707211 3 S px 163 0.378177 3 S px
173 0.060481 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141796D+00
MO Center= 2.2D+00, 1.5D-01, 8.2D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707911 3 S py 164 0.377513 3 S py
174 0.059434 3 S py
Vector 16 Occ=1.000000D+00 E=-5.099879D+00
MO Center= 1.6D-02, 1.6D-01, 4.7D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622059 1 Zn s 4 0.315081 1 Zn s
5 -0.146020 1 Zn s 30 0.145887 1 Zn dxx
33 0.145996 1 Zn dyy 35 0.145762 1 Zn dzz
6 0.087488 1 Zn s 48 0.069405 1 Zn dxx
51 0.069111 1 Zn dyy 53 0.069113 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.491291D+00
MO Center= 1.7D-02, 1.6D-01, -1.8D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984766 1 Zn py 19 -0.026560 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.490552D+00
MO Center= 1.7D-02, 1.6D-01, 1.7D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984897 1 Zn pz 20 -0.026607 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.488930D+00
MO Center= 1.8D-02, 1.6D-01, 3.0D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985635 1 Zn px 18 -0.028104 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.707823D-01
MO Center= -2.0D+00, 1.7D-01, -2.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714380 2 S s 123 -0.361435 2 S s
125 0.277047 2 S s 122 -0.220551 2 S s
30 0.136360 1 Zn dxx 121 0.102399 2 S s
154 0.063878 2 S dyy 33 -0.061130 1 Zn dyy
35 -0.061418 1 Zn dzz 139 0.056216 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947078D-01
MO Center= 1.8D+00, 1.5D-01, 1.2D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658192 3 S s 160 -0.341187 3 S s
162 0.296669 3 S s 159 -0.214071 3 S s
30 0.209661 1 Zn dxx 33 -0.101453 1 Zn dyy
124 -0.100743 2 S s 158 0.098781 3 S s
35 -0.098186 1 Zn dzz 188 0.069262 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715672D-01
MO Center= 1.3D-02, 1.6D-01, -1.2D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631390 1 Zn dxz 50 0.221752 1 Zn dxz
141 -0.042646 2 S pz 178 0.034309 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708244D-01
MO Center= 6.2D-03, 1.6D-01, 1.7D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631340 1 Zn dxy 49 0.224344 1 Zn dxy
140 -0.047868 2 S py 43 0.033790 1 Zn dxy
177 0.025427 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689521D-01
MO Center= 1.9D-02, 1.6D-01, -1.8D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884712 1 Zn dyy 35 -0.758592 1 Zn dzz
30 -0.120120 1 Zn dxx 51 0.111248 1 Zn dyy
53 -0.091277 1 Zn dzz 161 0.028207 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688587D-01
MO Center= 1.7D-02, 1.6D-01, 1.4D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658888 1 Zn dyz 52 0.204351 1 Zn dyz
46 0.035395 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641135D-01
MO Center= 1.0D-01, 1.6D-01, 1.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872928 1 Zn dxx 35 -0.565755 1 Zn dzz
33 -0.339130 1 Zn dyy 161 -0.197564 3 S s
124 -0.123945 2 S s 48 0.103827 1 Zn dxx
160 0.096429 3 S s 53 -0.084942 1 Zn dzz
139 0.082618 2 S px 159 0.062310 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842255D-01
MO Center= -1.2D+00, 1.6D-01, 9.1D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437722 2 S px 4 -0.337244 1 Zn s
136 0.217293 2 S px 125 -0.193345 2 S s
3 -0.163988 1 Zn s 35 0.162318 1 Zn dzz
33 0.153392 1 Zn dyy 129 -0.150985 2 S px
176 -0.144875 3 S px 162 -0.141923 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616575D-01
MO Center= -2.1D+00, 1.7D-01, -1.6D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631335 2 S py 137 0.304816 2 S py
143 0.249463 2 S py 130 -0.207479 2 S py
31 0.194348 1 Zn dxy 127 -0.109014 2 S py
134 -0.076908 2 S py 152 0.056002 2 S dxy
16 0.036963 1 Zn py 19 0.033683 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461840D-01
MO Center= -2.1D+00, 1.7D-01, 3.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620528 2 S pz 138 0.301350 2 S pz
144 0.259741 2 S pz 131 -0.204774 2 S pz
32 0.169441 1 Zn dxz 128 -0.107772 2 S pz
135 -0.079255 2 S pz 178 0.060493 3 S pz
153 0.053892 2 S dxz 181 0.042857 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.309935D-01
MO Center= 1.1D+00, 1.5D-01, 8.1D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454187 3 S px 139 0.288692 2 S px
173 0.234935 3 S px 179 0.171728 3 S px
166 -0.161504 3 S px 162 0.143743 3 S s
4 0.142107 1 Zn s 136 0.141231 2 S px
161 0.132525 3 S s 15 -0.116243 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900130D-01
MO Center= 2.0D+00, 1.5D-01, -1.7D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595656 3 S pz 175 0.291737 3 S pz
181 0.285746 3 S pz 32 -0.204528 1 Zn dxz
168 -0.198782 3 S pz 165 -0.105004 3 S pz
141 -0.083349 2 S pz 172 -0.079322 3 S pz
17 0.051761 1 Zn pz 190 -0.048469 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926458D-01
MO Center= 2.0D+00, 1.5D-01, 2.3D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556141 3 S py 180 0.331239 3 S py
174 0.268422 3 S py 167 -0.187031 3 S py
31 -0.178059 1 Zn dxy 164 -0.099195 3 S py
16 0.083358 1 Zn py 171 -0.083176 3 S py
19 0.073134 1 Zn py 140 -0.050919 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626991D-01
MO Center= -5.3D-02, 1.6D-01, 1.0D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474360 1 Zn s 139 0.322907 2 S px
176 -0.322926 3 S px 7 -0.320110 1 Zn s
30 -0.279252 1 Zn dxx 124 0.227868 2 S s
142 0.227272 2 S px 179 -0.207277 3 S px
161 0.192273 3 S s 173 -0.157974 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108383D-01
MO Center= -2.3D-02, 1.6D-01, 7.9D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585954 1 Zn pz 17 0.392196 1 Zn pz
20 0.329379 1 Zn pz 178 -0.191885 3 S pz
141 -0.178319 2 S pz 144 -0.162214 2 S pz
181 -0.161573 3 S pz 153 0.160607 2 S dxz
190 -0.130400 3 S dxz 175 -0.091186 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106400D-01
MO Center= 9.8D-03, 1.6D-01, -8.3D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587522 1 Zn py 16 0.391309 1 Zn py
19 0.327748 1 Zn py 177 -0.221612 3 S py
180 -0.193301 3 S py 140 -0.177470 2 S py
152 0.169522 2 S dxy 143 -0.167088 2 S py
189 -0.112663 3 S dxy 174 -0.103483 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293604D-01
MO Center= -1.4D+00, 1.6D-01, 1.4D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.397663 2 S s 7 -1.084101 1 Zn s
8 0.799148 1 Zn s 4 0.599459 1 Zn s
133 0.411400 2 S px 169 0.378677 3 S s
142 0.347309 2 S px 5 0.252384 1 Zn s
24 0.221162 1 Zn px 124 -0.213142 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169960D-01
MO Center= 9.0D-01, 1.5D-01, 8.6D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545789 1 Zn px 169 0.499667 3 S s
8 0.405398 1 Zn s 162 -0.370501 3 S s
24 0.323953 1 Zn px 7 -0.274560 1 Zn s
161 -0.230266 3 S s 4 0.222590 1 Zn s
125 0.221863 2 S s 124 0.217276 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021400D-02
MO Center= -8.2D-01, 1.6D-01, -4.5D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785609 1 Zn py 134 0.515074 2 S py
25 -0.319685 1 Zn py 16 -0.188241 1 Zn py
152 -0.165973 2 S dxy 19 -0.155722 1 Zn py
171 0.150135 3 S py 140 -0.121354 2 S py
55 0.103108 1 Zn dxy 189 0.083238 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.965033D-02
MO Center= -6.2D-01, 1.6D-01, -8.9D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804395 1 Zn pz 135 0.475078 2 S pz
26 -0.339405 1 Zn pz 17 -0.186452 1 Zn pz
172 0.185735 3 S pz 20 -0.154421 1 Zn pz
153 -0.150886 2 S dxz 141 -0.114663 2 S pz
190 0.098595 3 S dxz 178 -0.071470 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240887D-02
MO Center= -1.3D+00, 1.6D-01, -3.2D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675998 2 S px 132 1.468111 2 S s
169 -1.355768 3 S s 24 1.170675 1 Zn px
7 0.568709 1 Zn s 8 -0.514112 1 Zn s
179 0.488355 3 S px 59 -0.402528 1 Zn dzz
170 -0.388069 3 S px 57 -0.345278 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935263D-02
MO Center= 2.4D-01, 1.6D-01, -1.0D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230996 2 S pz 172 -1.005647 3 S pz
144 -0.307720 2 S pz 181 0.285416 3 S pz
29 -0.267267 1 Zn pz 56 0.194663 1 Zn dxz
141 -0.149995 2 S pz 178 0.144369 3 S pz
153 -0.093361 2 S dxz 138 -0.086221 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849779D-02
MO Center= 2.5D-01, 1.6D-01, 1.9D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274861 2 S py 171 -0.937035 3 S py
28 -0.381785 1 Zn py 143 -0.303043 2 S py
180 0.298122 3 S py 55 0.200660 1 Zn dxy
140 -0.149095 2 S py 177 0.147952 3 S py
152 -0.103115 2 S dxy 137 -0.086905 2 S py
Vector 43 Occ=0.000000D+00 E=-5.647681D-02
MO Center= 1.6D+00, 1.5D-01, -8.6D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.284645 2 S s 169 -4.806288 3 S s
24 4.198564 1 Zn px 170 2.531741 3 S px
133 1.766267 2 S px 142 0.799072 2 S px
27 0.558174 1 Zn px 8 -0.396703 1 Zn s
15 0.370532 1 Zn px 125 0.304894 2 S s
Vector 44 Occ=0.000000D+00 E=-4.260888D-02
MO Center= -1.1D-01, 1.6D-01, -8.6D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663976 1 Zn dyz 155 0.363904 2 S dyz
192 0.203352 3 S dyz 52 -0.166809 1 Zn dyz
40 -0.145955 1 Zn dyz 34 -0.115974 1 Zn dyz
149 0.088288 2 S dyz 116 -0.053951 1 Zn gyyyz
118 -0.053996 1 Zn gyzzz 186 0.053661 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208267D-02
MO Center= -1.3D-01, 1.6D-01, 7.8D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854511 1 Zn dyy 59 -0.799166 1 Zn dzz
132 -0.746231 2 S s 169 0.537892 3 S s
24 -0.484882 1 Zn px 133 -0.309869 2 S px
170 -0.255261 3 S px 156 -0.186607 2 S dzz
154 0.175477 2 S dyy 27 -0.101555 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475242D-02
MO Center= -6.3D-01, 1.6D-01, -2.5D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.404435 1 Zn s 8 -3.547250 1 Zn s
169 1.850396 3 S s 54 -1.608451 1 Zn dxx
59 -1.144666 1 Zn dzz 57 -1.120926 1 Zn dyy
133 -0.977033 2 S px 132 0.921330 2 S s
142 0.735343 2 S px 179 -0.724115 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138333D-02
MO Center= 6.0D-01, 1.6D-01, -6.4D-08, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.399117 3 S s 27 2.327143 1 Zn px
132 2.111528 2 S s 7 -1.264711 1 Zn s
125 -1.038580 2 S s 162 0.715680 3 S s
170 -0.688298 3 S px 8 0.670207 1 Zn s
54 0.435566 1 Zn dxx 179 0.356414 3 S px
Vector 48 Occ=0.000000D+00 E=-2.001922D-02
MO Center= 2.4D-01, 1.6D-01, 4.1D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.962022 3 S pz 29 -1.630210 1 Zn pz
135 1.556948 2 S pz 181 -0.642487 3 S pz
26 -0.515173 1 Zn pz 144 -0.305064 2 S pz
56 0.206677 1 Zn dxz 153 -0.165870 2 S dxz
178 -0.126880 3 S pz 141 -0.096638 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894335D-02
MO Center= 3.7D-01, 1.5D-01, -3.3D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.055195 3 S py 28 -1.610279 1 Zn py
134 1.448937 2 S py 180 -0.741280 3 S py
25 -0.501714 1 Zn py 55 0.279150 1 Zn dxy
143 -0.236811 2 S py 152 -0.185759 2 S dxy
177 -0.143186 3 S py 174 -0.092546 3 S py
Vector 50 Occ=0.000000D+00 E=-1.940578D-03
MO Center= 6.0D-02, 1.6D-01, 1.6D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.260022 1 Zn dxy 143 0.849804 2 S py
180 -0.797115 3 S py 134 -0.586540 2 S py
152 -0.481123 2 S dxy 189 -0.323769 3 S dxy
25 0.260460 1 Zn py 31 -0.196388 1 Zn dxy
28 0.175768 1 Zn py 146 -0.154595 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.621636D-03
MO Center= 4.3D-02, 1.6D-01, -1.5D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267681 1 Zn dxz 144 0.846492 2 S pz
181 -0.814937 3 S pz 135 -0.490068 2 S pz
153 -0.457121 2 S dxz 190 -0.368391 3 S dxz
32 -0.195688 1 Zn dxz 147 -0.149488 2 S dxz
29 0.137056 1 Zn pz 26 0.134151 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163311D-02
MO Center= -8.8D-02, 1.6D-01, 1.5D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.400059 1 Zn s 169 -9.905049 3 S s
132 -7.152367 2 S s 170 3.922578 3 S px
133 -3.793502 2 S px 8 -1.681603 1 Zn s
24 1.079914 1 Zn px 57 -1.006613 1 Zn dyy
59 -0.987065 1 Zn dzz 179 0.690799 3 S px
Vector 53 Occ=0.000000D+00 E= 3.517335D-02
MO Center= 3.1D-01, 1.6D-01, 2.4D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.342758 2 S s 24 5.116087 1 Zn px
7 -4.103009 1 Zn s 169 -3.853944 3 S s
142 1.872145 2 S px 179 1.697886 3 S px
27 1.462618 1 Zn px 125 1.094300 2 S s
170 -1.072934 3 S px 15 0.987211 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674890D-02
MO Center= 1.6D-02, 1.5D-01, -3.0D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677901 1 Zn py 16 -0.911393 1 Zn py
171 -0.753989 3 S py 19 -0.742726 1 Zn py
134 -0.665375 2 S py 28 -0.614450 1 Zn py
13 -0.304390 1 Zn py 88 0.278238 1 Zn fyzz
86 0.275603 1 Zn fyyy 81 0.236063 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.821500D-02
MO Center= 2.4D-02, 1.6D-01, 2.5D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684435 1 Zn pz 17 -0.910121 1 Zn pz
20 -0.741643 1 Zn pz 172 -0.741819 3 S pz
135 -0.689244 2 S pz 29 -0.603915 1 Zn pz
14 -0.304255 1 Zn pz 89 0.278259 1 Zn fzzz
87 0.275691 1 Zn fyyz 82 0.235582 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.411743D-02
MO Center= -1.7D+00, 1.7D-01, 1.8D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.281693 1 Zn px 132 14.265663 2 S s
169 -14.287134 3 S s 133 5.592312 2 S px
170 4.268723 3 S px 7 2.182120 1 Zn s
162 -1.329765 3 S s 179 1.243863 3 S px
59 -1.035755 1 Zn dzz 57 -1.000757 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864816D-02
MO Center= 1.8D+00, 1.5D-01, -2.2D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.982271 3 S s 24 6.792615 1 Zn px
132 5.716418 2 S s 170 3.891631 3 S px
7 -2.993141 1 Zn s 162 2.446402 3 S s
125 2.348873 2 S s 57 2.280390 1 Zn dyy
59 2.284011 1 Zn dzz 142 2.103745 2 S px
Vector 58 Occ=0.000000D+00 E= 1.342694D-01
MO Center= -1.6D+00, 1.7D-01, 3.6D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451849 2 S dyz 58 -0.495900 1 Zn dyz
192 -0.438633 3 S dyz 149 0.332760 2 S dyz
84 -0.126753 1 Zn fxyz 186 -0.093370 3 S dyz
52 0.039652 1 Zn dyz 40 0.036346 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.348748D-01
MO Center= -1.7D+00, 1.7D-01, -2.8D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744929 2 S dyy 156 -0.708290 2 S dzz
7 0.539488 1 Zn s 57 -0.418057 1 Zn dyy
142 -0.254837 2 S px 169 -0.243877 3 S s
162 -0.234421 3 S s 193 0.227909 3 S dzz
179 0.220419 3 S px 4 -0.201043 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587619D-01
MO Center= -1.8D+00, 1.6D-01, -9.4D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758506 2 S py 134 -2.450138 2 S py
140 -0.815919 2 S py 180 -0.810971 3 S py
28 0.482663 1 Zn py 171 0.394276 3 S py
152 -0.391202 2 S dxy 177 0.332449 3 S py
49 0.147809 1 Zn dxy 25 0.132372 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619117D-01
MO Center= -1.4D+00, 1.6D-01, 8.7D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.641264 2 S pz 135 -2.269462 2 S pz
181 -1.200610 3 S pz 141 -0.791581 2 S pz
172 0.757586 3 S pz 178 0.421057 3 S pz
29 0.356598 1 Zn pz 153 -0.333102 2 S dxz
50 0.149424 1 Zn dxz 138 -0.124714 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755319D-01
MO Center= -4.4D-01, 1.6D-01, 6.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.618349 1 Zn s 54 -7.933126 1 Zn dxx
57 -3.917997 1 Zn dyy 59 -3.902495 1 Zn dzz
142 3.705014 2 S px 179 -3.156319 3 S px
8 -3.042876 1 Zn s 162 3.046264 3 S s
125 2.573967 2 S s 132 2.392388 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924620D-01
MO Center= 1.3D+00, 1.5D-01, -1.4D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.576239 3 S pz 172 2.409147 3 S pz
135 1.281482 2 S pz 144 -1.010657 2 S pz
29 -0.852157 1 Zn pz 178 0.730041 3 S pz
190 -0.634383 3 S dxz 153 0.593889 2 S dxz
141 0.275146 2 S pz 56 0.219571 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.989056D-01
MO Center= 1.6D+00, 1.5D-01, 8.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730424 3 S py 171 -2.443595 3 S py
134 -0.935391 2 S py 177 -0.797548 3 S py
28 0.779596 1 Zn py 189 0.616281 3 S dxy
152 -0.589754 2 S dxy 143 0.573426 2 S py
55 -0.371059 1 Zn dxy 25 0.183104 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234617D-01
MO Center= 1.7D+00, 1.5D-01, -2.3D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483655 3 S dyz 58 -0.664655 1 Zn dyz
155 0.409049 2 S dyz 186 0.328681 3 S dyz
149 0.101203 2 S dyz 84 0.092786 1 Zn fxyz
52 0.071587 1 Zn dyz 40 0.049251 1 Zn dyz
109 0.025739 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274546D-01
MO Center= 1.8D+00, 1.5D-01, -2.2D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.224120 3 S s 7 -0.938794 1 Zn s
24 -0.940359 1 Zn px 193 -0.755794 3 S dzz
191 0.723163 3 S dyy 132 -0.645724 2 S s
59 0.564306 1 Zn dzz 179 -0.509732 3 S px
142 -0.309819 2 S px 156 -0.195622 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400810D-01
MO Center= 4.3D-01, 1.6D-01, 1.7D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.586333 1 Zn px 169 -14.298135 3 S s
132 12.255914 2 S s 179 4.267900 3 S px
142 3.500717 2 S px 162 -1.853335 3 S s
27 1.677592 1 Zn px 170 1.575821 3 S px
133 1.306270 2 S px 54 1.001640 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.572982D-01
MO Center= -1.7D-01, 1.6D-01, -4.2D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683877 2 S pz 181 1.448406 3 S pz
172 -1.256322 3 S pz 135 -1.247729 2 S pz
153 0.988020 2 S dxz 190 -0.763748 3 S dxz
56 0.485486 1 Zn dxz 17 -0.479418 1 Zn pz
29 0.475311 1 Zn pz 178 -0.456085 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574765D-01
MO Center= -2.5D-01, 1.6D-01, 3.3D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.771012 2 S py 180 1.376735 3 S py
134 -1.264022 2 S py 171 -1.260976 3 S py
152 1.029354 2 S dxy 55 0.775470 1 Zn dxy
189 -0.677491 3 S dxy 177 -0.487726 3 S py
28 0.482860 1 Zn py 16 -0.465112 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796348D-01
MO Center= -4.7D-01, 1.6D-01, -8.9D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.190460 1 Zn s 169 -9.690687 3 S s
125 4.895854 2 S s 24 4.835499 1 Zn px
132 -3.932782 2 S s 170 3.928978 3 S px
57 -2.591897 1 Zn dyy 59 -2.588569 1 Zn dzz
124 -1.661355 2 S s 133 -1.573956 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025282D-01
MO Center= 5.0D-01, 1.6D-01, 3.8D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.355226 1 Zn px 132 9.019135 2 S s
7 -8.274303 1 Zn s 162 -6.231782 3 S s
125 5.057024 2 S s 133 3.211784 2 S px
169 -2.202311 3 S s 161 1.958708 3 S s
188 1.600104 3 S dxx 57 1.316627 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679784D-01
MO Center= 3.5D-01, 1.6D-01, 1.3D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684386 1 Zn dxz 181 -1.785564 3 S pz
144 1.514560 2 S pz 50 -1.230313 1 Zn dxz
190 1.082680 3 S dxz 153 0.839077 2 S dxz
172 0.597368 3 S pz 32 0.564329 1 Zn dxz
135 -0.453182 2 S pz 38 -0.335463 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711998D-01
MO Center= 5.5D-01, 1.5D-01, -1.2D-07, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624068 1 Zn dxy 180 -1.804899 3 S py
143 1.432836 2 S py 49 -1.250152 1 Zn dxy
189 1.148189 3 S dxy 152 0.746502 2 S dxy
171 0.616373 3 S py 31 0.577286 1 Zn dxy
134 -0.411013 2 S py 37 -0.336552 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.900880D-01
MO Center= -1.5D-01, 1.6D-01, -4.0D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.503239 1 Zn dxx 4 2.558910 1 Zn s
5 2.404956 1 Zn s 169 -2.130173 3 S s
132 -1.787733 2 S s 57 1.670098 1 Zn dyy
59 1.647991 1 Zn dzz 133 -1.258025 2 S px
170 1.238044 3 S px 162 -1.000221 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019537D-01
MO Center= 1.7D-02, 1.6D-01, -5.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709821 1 Zn dyz 58 -1.548051 1 Zn dyz
34 -1.363287 1 Zn dyz 40 0.659046 1 Zn dyz
109 0.275759 1 Zn gxxyz 116 0.275372 1 Zn gyyyz
118 0.274999 1 Zn gyzzz 46 -0.218603 1 Zn dyz
103 0.025126 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.020893D-01
MO Center= 1.7D-02, 1.6D-01, 5.9D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.369875 1 Zn dyy 53 -1.339517 1 Zn dzz
57 -0.811630 1 Zn dyy 59 0.736563 1 Zn dzz
35 0.697711 1 Zn dzz 33 -0.665206 1 Zn dyy
41 -0.338504 1 Zn dzz 39 0.320351 1 Zn dyy
162 -0.188846 3 S s 125 -0.145454 2 S s
Vector 77 Occ=0.000000D+00 E= 5.385604D-01
MO Center= -9.0D-01, 1.6D-01, 1.8D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.243584 2 S s 162 11.290706 3 S s
54 -8.293847 1 Zn dxx 4 6.052500 1 Zn s
142 4.885245 2 S px 5 4.614604 1 Zn s
179 -2.959381 3 S px 124 -2.920471 2 S s
59 2.144938 1 Zn dzz 57 2.122993 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.608943D-01
MO Center= 9.3D-01, 1.6D-01, 4.5D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.822336 3 S s 179 -3.770276 3 S px
4 3.627830 1 Zn s 5 3.378398 1 Zn s
7 -2.912397 1 Zn s 15 -2.865409 1 Zn px
57 2.283119 1 Zn dyy 59 2.283557 1 Zn dzz
18 -2.212850 1 Zn px 125 -2.215791 2 S s
Vector 79 Occ=0.000000D+00 E= 6.066716D-01
MO Center= 9.3D-02, 1.6D-01, -1.2D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792016 1 Zn dxy 31 -1.293838 1 Zn dxy
55 -1.229176 1 Zn dxy 189 0.801347 3 S dxy
152 0.649763 2 S dxy 37 0.623632 1 Zn dxy
111 0.261388 1 Zn gxyyy 113 0.260860 1 Zn gxyzz
106 0.250462 1 Zn gxxxy 171 0.230392 3 S py
Vector 80 Occ=0.000000D+00 E= 6.085846D-01
MO Center= 6.5D-02, 1.6D-01, 1.1D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.802759 1 Zn dxz 32 -1.297183 1 Zn dxz
56 -1.250031 1 Zn dxz 190 0.772672 3 S dxz
153 0.658203 2 S dxz 38 0.624583 1 Zn dxz
112 0.262392 1 Zn gxyyz 114 0.261858 1 Zn gxzzz
107 0.251575 1 Zn gxxxz 172 0.232996 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.250329D-01
MO Center= 2.2D-01, 1.6D-01, 1.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.547120 1 Zn s 54 -12.453397 1 Zn dxx
162 9.330562 3 S s 5 -8.196588 1 Zn s
57 -7.580374 1 Zn dyy 59 -7.584947 1 Zn dzz
125 6.941197 2 S s 4 -6.379693 1 Zn s
179 -3.479442 3 S px 3 -3.277065 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.512808D-01
MO Center= 1.7D-02, 1.6D-01, 3.1D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.567353 1 Zn fxxy 16 1.552660 1 Zn py
25 -1.391316 1 Zn py 86 -1.386676 1 Zn fyyy
88 -1.382426 1 Zn fyzz 19 0.972458 1 Zn py
13 0.877996 1 Zn py 171 0.384519 3 S py
134 0.363173 2 S py 22 -0.353390 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.552656D-01
MO Center= 1.7D-02, 1.6D-01, -3.9D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.567760 1 Zn fxxz 17 1.551927 1 Zn pz
26 -1.388307 1 Zn pz 87 -1.388338 1 Zn fyyz
89 -1.383462 1 Zn fzzz 20 0.971532 1 Zn pz
14 0.877593 1 Zn pz 172 0.382437 3 S pz
135 0.362914 2 S pz 23 -0.353338 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.113450D-01
MO Center= 7.9D-02, 1.6D-01, 4.5D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.526634 1 Zn px 169 -7.131888 3 S s
132 6.263946 2 S s 170 2.192444 3 S px
15 -1.991768 1 Zn px 133 1.863234 2 S px
80 1.705934 1 Zn fxxx 83 1.675235 1 Zn fxyy
85 1.669069 1 Zn fxzz 125 1.620231 2 S s
Vector 85 Occ=0.000000D+00 E= 9.794440D-01
MO Center= 2.4D-02, 1.6D-01, 2.2D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.883334 1 Zn s 5 4.323115 1 Zn s
54 3.458763 1 Zn dxx 132 -2.855662 2 S s
7 2.709525 1 Zn s 48 -2.474082 1 Zn dxx
125 2.478408 2 S s 162 2.437885 3 S s
169 -2.145394 3 S s 57 1.856098 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.264560D+00
MO Center= -4.8D-01, 1.6D-01, -1.1D-09, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.719834 2 S s 162 -6.473475 3 S s
24 3.152406 1 Zn px 151 -3.085786 2 S dxx
154 -3.053644 2 S dyy 156 -3.046136 2 S dzz
191 2.289778 3 S dyy 193 2.294311 3 S dzz
188 2.222015 3 S dxx 123 -1.221051 2 S s
Vector 87 Occ=0.000000D+00 E= 1.341274D+00
MO Center= -7.9D-01, 1.6D-01, -4.5D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.377946 2 S py 143 -1.315270 2 S py
81 1.290474 1 Zn fxxy 137 -1.238368 2 S py
134 0.882724 2 S py 180 -0.715313 3 S py
177 0.608719 3 S py 174 -0.584645 3 S py
171 0.554620 3 S py 86 -0.511271 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.345785D+00
MO Center= -5.2D-01, 1.6D-01, 4.9D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.329226 1 Zn fxxz 141 1.260534 2 S pz
144 -1.222131 2 S pz 138 -1.138259 2 S pz
135 0.834170 2 S pz 181 -0.836094 3 S pz
178 0.754026 3 S pz 175 -0.708820 3 S pz
172 0.622796 3 S pz 87 -0.546283 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.376344D+00
MO Center= 1.7D-02, 1.6D-01, 7.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.951187 1 Zn fxyz 74 -0.273820 1 Zn fxyz
149 0.243130 2 S dyz 186 -0.228761 3 S dyz
64 0.108673 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.376390D+00
MO Center= 1.6D-02, 1.6D-01, -4.6D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.987356 1 Zn fxyy 85 -1.963260 1 Zn fxzz
125 0.211152 2 S s 162 0.201612 3 S s
73 -0.137257 1 Zn fxyy 7 0.136242 1 Zn s
75 0.136496 1 Zn fxzz 150 -0.131163 2 S dzz
185 -0.121806 3 S dyy 54 -0.117560 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 1.384840D+00
MO Center= 1.7D-02, 1.6D-01, -1.8D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.458466 1 Zn fyzz 86 -0.822048 1 Zn fyyy
78 -0.166113 1 Zn fyzz 19 0.074291 1 Zn py
16 -0.069110 1 Zn py 68 0.067878 1 Zn fyzz
76 0.055289 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.384842D+00
MO Center= 1.7D-02, 1.6D-01, -1.8D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.447801 1 Zn fyyz 89 -0.832657 1 Zn fzzz
77 -0.167362 1 Zn fyyz 20 0.077665 1 Zn pz
67 0.067596 1 Zn fyyz 17 -0.064523 1 Zn pz
79 0.054036 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.432414D+00
MO Center= 4.7D-01, 1.6D-01, -2.2D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.225145 3 S s 125 12.028201 2 S s
7 6.901603 1 Zn s 54 -6.463903 1 Zn dxx
188 -4.012156 3 S dxx 191 -3.449790 3 S dyy
193 -3.457372 3 S dzz 151 -3.286646 2 S dxx
132 -2.832746 2 S s 154 -2.802825 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.442857D+00
MO Center= 1.8D-01, 1.6D-01, -1.3D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.453279 3 S pz 141 1.353189 2 S pz
175 1.303934 3 S pz 181 1.215357 3 S pz
138 -1.181213 2 S pz 144 -1.073788 2 S pz
172 -0.668472 3 S pz 135 0.564753 2 S pz
82 -0.424050 1 Zn fxxz 50 0.419557 1 Zn dxz
Vector 95 Occ=0.000000D+00 E= 1.445990D+00
MO Center= 2.5D-01, 1.6D-01, 1.0D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.422647 3 S py 140 -1.291736 2 S py
174 -1.295794 3 S py 180 -1.207388 3 S py
137 1.118338 2 S py 143 1.014031 2 S py
171 0.669510 3 S py 81 0.661841 1 Zn fxxy
134 -0.525602 2 S py 49 -0.397749 1 Zn dxy
Vector 96 Occ=0.000000D+00 E= 1.550104D+00
MO Center= -2.8D-01, 1.6D-01, -2.3D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.174232 1 Zn s 5 2.406683 1 Zn s
169 2.232940 3 S s 7 -2.117827 1 Zn s
24 -1.954565 1 Zn px 132 -1.762008 2 S s
54 1.671716 1 Zn dxx 57 1.559850 1 Zn dyy
59 1.561093 1 Zn dzz 142 -1.562529 2 S px
Vector 97 Occ=0.000000D+00 E= 1.597725D+00
MO Center= 1.3D-01, 1.6D-01, 3.3D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.434834 1 Zn s 5 11.213458 1 Zn s
7 -9.439741 1 Zn s 54 8.783081 1 Zn dxx
57 7.414869 1 Zn dyy 59 7.414408 1 Zn dzz
3 6.972412 1 Zn s 48 5.965549 1 Zn dxx
51 5.174889 1 Zn dyy 53 5.172386 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.600670D+00
MO Center= 3.4D-01, 1.6D-01, -4.6D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.756004 1 Zn fxxz 178 -1.251952 3 S pz
175 1.021312 3 S pz 181 0.996124 3 S pz
141 -0.917157 2 S pz 144 0.770865 2 S pz
138 0.736846 2 S pz 172 -0.651650 3 S pz
135 -0.521666 2 S pz 89 -0.511031 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.602192D+00
MO Center= 5.3D-01, 1.6D-01, 1.6D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.711505 1 Zn fxxy 177 -1.345238 3 S py
174 1.110549 3 S py 180 1.067990 3 S py
140 -0.840335 2 S py 143 0.716464 2 S py
171 -0.692564 3 S py 137 0.669942 2 S py
88 -0.497690 1 Zn fyzz 86 -0.492355 1 Zn fyyy
Vector 100 Occ=0.000000D+00 E= 1.832240D+00
MO Center= -1.5D+00, 1.6D-01, -4.3D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.963317 1 Zn dxx 48 1.760716 1 Zn dxx
162 -1.629143 3 S s 139 -1.337066 2 S px
125 -1.286774 2 S s 4 1.280146 1 Zn s
176 1.209753 3 S px 3 0.912850 1 Zn s
148 0.864198 2 S dyy 169 -0.818793 3 S s
Vector 101 Occ=0.000000D+00 E= 1.834832D+00
MO Center= -2.2D+00, 1.7D-01, 2.8D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.901468 2 S dyz 155 -1.221550 2 S dyz
84 -0.588306 1 Zn fxyz 58 0.147086 1 Zn dyz
186 -0.042538 3 S dyz
Vector 102 Occ=0.000000D+00 E= 1.839226D+00
MO Center= -9.7D-01, 1.6D-01, 4.7D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.419956 1 Zn dxx 48 2.296617 1 Zn dxx
162 -1.975743 3 S s 139 -1.748946 2 S px
176 1.596541 3 S px 4 1.533099 1 Zn s
125 -1.508561 2 S s 3 1.129270 1 Zn s
169 -1.027570 3 S s 136 0.911693 2 S px
Vector 103 Occ=0.000000D+00 E= 1.902649D+00
MO Center= 2.2D+00, 1.5D-01, -2.7D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.907014 3 S dyz 192 -1.217918 3 S dyz
84 0.530855 1 Zn fxyz 58 0.151296 1 Zn dyz
149 0.073509 2 S dyz 155 -0.055462 2 S dyz
Vector 104 Occ=0.000000D+00 E= 1.904270D+00
MO Center= 2.2D+00, 1.5D-01, -9.0D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.958379 3 S dzz 185 0.945570 3 S dyy
191 -0.608811 3 S dyy 193 0.607534 3 S dzz
83 0.370023 1 Zn fxyy 24 0.238532 1 Zn px
169 -0.234638 3 S s 85 -0.160177 1 Zn fxzz
132 0.149505 2 S s 139 -0.103572 2 S px
Vector 105 Occ=0.000000D+00 E= 1.961904D+00
MO Center= 4.0D-01, 1.6D-01, 2.2D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.040698 1 Zn px 169 -3.946668 3 S s
132 3.880482 2 S s 125 2.168974 2 S s
85 2.141129 1 Zn fxzz 83 2.117936 1 Zn fxyy
176 -1.845994 3 S px 15 -1.375538 1 Zn px
18 -1.031017 1 Zn px 188 1.003340 3 S dxx
Vector 106 Occ=0.000000D+00 E= 2.001010D+00
MO Center= -1.9D+00, 1.7D-01, 3.7D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.837096 2 S dxy 152 -1.577937 2 S dxy
81 0.899947 1 Zn fxxy 55 -0.456912 1 Zn dxy
49 -0.392316 1 Zn dxy 86 -0.366799 1 Zn fyyy
88 -0.367731 1 Zn fyzz 37 -0.356833 1 Zn dxy
31 0.345089 1 Zn dxy 143 -0.310544 2 S py
Vector 107 Occ=0.000000D+00 E= 2.010450D+00
MO Center= -1.9D+00, 1.7D-01, -1.7D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.820709 2 S dxz 153 -1.559681 2 S dxz
82 0.923002 1 Zn fxxz 56 -0.425840 1 Zn dxz
87 -0.376554 1 Zn fyyz 89 -0.377437 1 Zn fzzz
50 -0.361800 1 Zn dxz 38 -0.326834 1 Zn dxz
32 0.317272 1 Zn dxz 144 -0.291806 2 S pz
Vector 108 Occ=0.000000D+00 E= 2.055731D+00
MO Center= 1.8D+00, 1.5D-01, -7.2D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.842595 3 S dxz 190 -1.641516 3 S dxz
38 -0.949483 1 Zn dxz 32 0.865343 1 Zn dxz
50 -0.865116 1 Zn dxz 82 -0.595855 1 Zn fxxz
56 -0.502676 1 Zn dxz 153 -0.416980 2 S dxz
147 0.412831 2 S dxz 181 0.387879 3 S pz
Vector 109 Occ=0.000000D+00 E= 2.060881D+00
MO Center= 1.9D+00, 1.5D-01, 5.7D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.853031 3 S dxy 189 -1.647056 3 S dxy
37 -0.994146 1 Zn dxy 31 0.901105 1 Zn dxy
49 -0.881502 1 Zn dxy 81 -0.628473 1 Zn fxxy
55 -0.460446 1 Zn dxy 180 0.369065 3 S py
111 -0.354941 1 Zn gxyyy 113 -0.355116 1 Zn gxyzz
Vector 110 Occ=0.000000D+00 E= 2.085247D+00
MO Center= 1.7D-02, 1.6D-01, -2.2D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.677760 1 Zn dyz 34 -3.923597 1 Zn dyz
52 2.359021 1 Zn dyz 109 1.509266 1 Zn gxxyz
116 1.508136 1 Zn gyyyz 118 1.509628 1 Zn gyzzz
46 -1.369721 1 Zn dyz 58 -0.786531 1 Zn dyz
94 0.212952 1 Zn gxxyz 101 0.213384 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.085280D+00
MO Center= 1.7D-02, 1.6D-01, 1.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351111 1 Zn dyy 41 -2.326517 1 Zn dzz
33 -1.969305 1 Zn dyy 35 1.954198 1 Zn dzz
51 1.177088 1 Zn dyy 53 -1.181961 1 Zn dzz
115 0.759266 1 Zn gyyyy 108 0.753578 1 Zn gxxyy
110 -0.755643 1 Zn gxxzz 119 -0.749566 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.161319D+00
MO Center= 6.4D-02, 1.6D-01, -3.1D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.790099 1 Zn dxy 31 -4.064169 1 Zn dxy
49 2.726049 1 Zn dxy 111 1.533630 1 Zn gxyyy
113 1.535411 1 Zn gxyzz 106 1.524117 1 Zn gxxxy
43 -1.405944 1 Zn dxy 55 -1.359346 1 Zn dxy
183 0.318584 3 S dxy 180 0.313376 3 S py
Vector 113 Occ=0.000000D+00 E= 2.164346D+00
MO Center= 5.4D-02, 1.6D-01, 3.1D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.799984 1 Zn dxz 32 -4.073674 1 Zn dxz
50 2.735987 1 Zn dxz 112 1.535726 1 Zn gxyyz
114 1.537514 1 Zn gxzzz 107 1.525989 1 Zn gxxxz
44 -1.408689 1 Zn dxz 56 -1.354401 1 Zn dxz
181 0.308494 3 S pz 144 -0.295829 2 S pz
Vector 114 Occ=0.000000D+00 E= 2.215195D+00
MO Center= -2.6D-01, 1.6D-01, -1.8D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.660397 1 Zn dxx 4 -3.714959 1 Zn s
5 -3.275513 1 Zn s 139 -2.511715 2 S px
125 -2.392936 2 S s 176 2.283693 3 S px
162 -2.156835 3 S s 36 2.097275 1 Zn dxx
35 1.827166 1 Zn dzz 33 1.803794 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.309346D+00
MO Center= 1.5D-01, 1.6D-01, -3.3D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.323684 1 Zn px 162 -2.289721 3 S s
125 1.913869 2 S s 18 1.777235 1 Zn px
83 -1.780334 1 Zn fxyy 85 -1.781835 1 Zn fxzz
176 1.756983 3 S px 188 -1.367032 3 S dxx
124 -1.107498 2 S s 139 1.102190 2 S px
Vector 116 Occ=0.000000D+00 E= 2.472050D+00
MO Center= 2.0D-01, 1.6D-01, -3.9D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.540492 3 S s 125 3.952038 2 S s
54 -3.879142 1 Zn dxx 36 2.446366 1 Zn dxx
7 -2.266440 1 Zn s 30 -2.261688 1 Zn dxx
169 1.820968 3 S s 161 -1.575091 3 S s
179 -1.428503 3 S px 132 1.390652 2 S s
Vector 117 Occ=0.000000D+00 E= 3.564331D+00
MO Center= -8.6D-01, 1.6D-01, -6.8D-12, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.855657 2 S s 124 6.210688 2 S s
161 -4.015690 3 S s 162 -3.431103 3 S s
151 -3.038902 2 S dxx 154 -2.983406 2 S dyy
156 -2.981499 2 S dzz 123 -2.566593 2 S s
145 -2.312976 2 S dxx 148 -2.307572 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.687243D+00
MO Center= 7.8D-01, 1.5D-01, -1.7D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.381537 3 S s 125 7.202897 2 S s
161 5.993689 3 S s 7 5.654496 1 Zn s
124 4.025222 2 S s 54 -3.879473 1 Zn dxx
188 -3.609924 3 S dxx 191 -3.422819 3 S dyy
193 -3.424361 3 S dzz 160 -2.728073 3 S s
Vector 119 Occ=0.000000D+00 E= 3.737215D+00
MO Center= 1.7D-02, 1.6D-01, 3.4D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.464713 1 Zn fxxy 76 1.413003 1 Zn fyyy
78 1.408029 1 Zn fyzz 13 -1.218123 1 Zn py
86 -0.937380 1 Zn fyyy 88 -0.935529 1 Zn fyzz
81 -0.924304 1 Zn fxxy 16 0.544117 1 Zn py
25 -0.510048 1 Zn py 22 -0.398511 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.740223D+00
MO Center= 1.7D-02, 1.6D-01, -3.0D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464897 1 Zn fxxz 77 1.414289 1 Zn fyyz
79 1.409319 1 Zn fzzz 14 -1.216530 1 Zn pz
87 -0.939042 1 Zn fyyz 89 -0.937182 1 Zn fzzz
82 -0.925870 1 Zn fxxz 17 0.544983 1 Zn pz
26 -0.509977 1 Zn pz 23 -0.397470 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940146D+00
MO Center= 8.1D-02, 1.6D-01, 6.0D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.355404 1 Zn px 162 -1.792639 3 S s
132 1.732990 2 S s 161 -1.672490 3 S s
169 -1.599840 3 S s 73 -1.518097 1 Zn fxyy
75 -1.509737 1 Zn fxzz 70 -1.241779 1 Zn fxxx
12 1.180025 1 Zn px 124 1.121016 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192999D+00
MO Center= 1.0D-02, 1.6D-01, -2.7D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.477807 1 Zn s 3 14.642501 1 Zn s
48 11.370349 1 Zn dxx 51 11.010181 1 Zn dyy
53 11.009874 1 Zn dzz 6 -10.601068 1 Zn s
5 9.306859 1 Zn s 7 -6.328506 1 Zn s
54 6.212881 1 Zn dxx 57 6.139870 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665597D+00
MO Center= 1.7D-02, 1.6D-01, 5.2D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.833835 1 Zn fyzz 88 -1.563122 1 Zn fyzz
76 -0.946300 1 Zn fyyy 86 0.526871 1 Zn fyyy
68 0.158665 1 Zn fyzz 66 -0.052998 1 Zn fyyy
19 -0.038937 1 Zn py 16 0.034699 1 Zn py
Vector 124 Occ=0.000000D+00 E= 4.665597D+00
MO Center= 1.7D-02, 1.6D-01, 5.3D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.837002 1 Zn fyyz 87 -1.565290 1 Zn fyyz
79 -0.943134 1 Zn fzzz 89 0.524703 1 Zn fzzz
67 0.158735 1 Zn fyyz 69 -0.052928 1 Zn fzzz
20 -0.038599 1 Zn pz 17 0.034124 1 Zn pz
74 0.025195 1 Zn fxyz
Vector 125 Occ=0.000000D+00 E= 4.675131D+00
MO Center= 1.7D-02, 1.6D-01, 3.3D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635177 1 Zn fxyz 84 -2.584049 1 Zn fxyz
64 0.259968 1 Zn fxyz 192 0.083385 3 S dyz
155 -0.073637 2 S dyz 186 -0.044349 3 S dyz
149 0.040429 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675141D+00
MO Center= 1.7D-02, 1.6D-01, 5.5D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.318859 1 Zn fxyy 75 -2.316297 1 Zn fxzz
83 -1.294804 1 Zn fxyy 85 1.289256 1 Zn fxzz
63 0.129918 1 Zn fxyy 65 -0.130050 1 Zn fxzz
191 0.042982 3 S dyy 193 -0.040469 3 S dzz
154 -0.038466 2 S dyy 156 0.035171 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790826D+00
MO Center= 1.9D-02, 1.6D-01, -9.5D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.969045 1 Zn fxxy 81 -1.802841 1 Zn fxxy
78 -0.773024 1 Zn fyzz 76 -0.757073 1 Zn fyyy
88 0.563229 1 Zn fyzz 86 0.554342 1 Zn fyyy
189 -0.280241 3 S dxy 152 0.254546 2 S dxy
61 0.169556 1 Zn fxxy 177 0.142196 3 S py
Vector 128 Occ=0.000000D+00 E= 4.792641D+00
MO Center= 1.9D-02, 1.6D-01, 9.6D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.968575 1 Zn fxxz 82 -1.803110 1 Zn fxxz
79 -0.765517 1 Zn fzzz 77 -0.749837 1 Zn fyyz
89 0.559230 1 Zn fzzz 87 0.550496 1 Zn fyyz
190 -0.279824 3 S dxz 153 0.255031 2 S dxz
62 0.169730 1 Zn fxxz 178 0.141770 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092054D+00
MO Center= 1.7D-02, 1.6D-01, 1.9D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.978608 1 Zn fxyy 85 1.984890 1 Zn fxzz
75 -1.717319 1 Zn fxzz 73 -1.706980 1 Zn fxyy
70 1.469435 1 Zn fxxx 15 -1.189738 1 Zn px
24 1.182012 1 Zn px 162 1.079847 3 S s
169 -1.083128 3 S s 132 0.908825 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993266D+00
MO Center= 1.7D-02, 1.6D-01, -9.7D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.290353 1 Zn dyz 40 -3.932916 1 Zn dyz
109 -3.378883 1 Zn gxxyz 116 -3.392419 1 Zn gyyyz
118 -3.388832 1 Zn gyzzz 46 1.671893 1 Zn dyz
52 -1.348253 1 Zn dyz 58 0.400157 1 Zn dyz
94 -0.064855 1 Zn gxxyz 103 -0.062954 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993273D+00
MO Center= 1.7D-02, 1.6D-01, -6.2D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.652692 1 Zn dyy 35 -2.637623 1 Zn dzz
39 -1.979680 1 Zn dyy 41 1.953214 1 Zn dzz
115 -1.705955 1 Zn gyyyy 108 -1.693439 1 Zn gxxyy
110 1.685396 1 Zn gxxzz 119 1.684642 1 Zn gzzzz
45 0.844248 1 Zn dyy 47 -0.827632 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051436D+00
MO Center= 1.6D-02, 1.6D-01, -4.3D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519753 1 Zn dxy 37 -4.161474 1 Zn dxy
111 -3.508750 1 Zn gxyyy 113 -3.505253 1 Zn gxyzz
106 -3.414695 1 Zn gxxxy 43 1.752977 1 Zn dxy
49 -1.620061 1 Zn dxy 55 0.663152 1 Zn dxy
180 -0.110776 3 S py 143 0.108543 2 S py
Vector 133 Occ=0.000000D+00 E= 6.053525D+00
MO Center= 1.6D-02, 1.6D-01, 4.1D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.521124 1 Zn dxz 38 -4.163002 1 Zn dxz
112 -3.510037 1 Zn gxyyz 114 -3.506548 1 Zn gxzzz
107 -3.416123 1 Zn gxxxz 44 1.753464 1 Zn dxz
50 -1.620683 1 Zn dxz 56 0.663189 1 Zn dxz
181 -0.110781 3 S pz 144 0.108538 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213641D+00
MO Center= 1.9D-02, 1.6D-01, -4.3D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.595094 1 Zn dxx 36 -2.868099 1 Zn dxx
54 2.279208 1 Zn dxx 162 -2.188942 3 S s
105 -2.103432 1 Zn gxxxx 117 2.109925 1 Zn gyyzz
125 -1.901059 2 S s 35 -1.810813 1 Zn dzz
33 -1.785840 1 Zn dyy 48 -1.521561 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082658D+00
MO Center= 1.7D-02, 1.6D-01, -5.3D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.879224 1 Zn gyyzz 115 -0.872095 1 Zn gyyyy
102 -0.709004 1 Zn gyyzz 108 0.698601 1 Zn gxxyy
119 -0.664582 1 Zn gzzzz 110 -0.561807 1 Zn gxxzz
4 -0.456571 1 Zn s 48 -0.169165 1 Zn dxx
51 -0.165171 1 Zn dyy 53 -0.165737 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082683D+00
MO Center= 1.7D-02, 1.6D-01, -5.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.416705 1 Zn gyyyz 118 -2.997281 1 Zn gyzzz
109 -1.273784 1 Zn gxxyz 101 -0.526070 1 Zn gyyyz
103 0.460563 1 Zn gyzzz 94 0.195488 1 Zn gxxyz
112 0.054891 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084468D+00
MO Center= 1.7D-02, 1.6D-01, -9.4D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.740074 1 Zn gxyzz 111 -2.451023 1 Zn gxyyy
98 -1.035552 1 Zn gxyzz 96 0.378167 1 Zn gxyyy
106 0.217046 1 Zn gxxxy 91 -0.032150 1 Zn gxxxy
117 -0.030167 1 Zn gyyzz 108 -0.029107 1 Zn gxxyy
Vector 138 Occ=0.000000D+00 E= 7.084474D+00
MO Center= 1.7D-02, 1.6D-01, -6.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.026851 1 Zn gxyyz 114 -2.169008 1 Zn gxzzz
97 -1.081840 1 Zn gxyyz 99 0.332610 1 Zn gxzzz
107 -0.184289 1 Zn gxxxz 109 0.052014 1 Zn gxxyz
116 -0.029145 1 Zn gyyyz 92 0.027268 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085164D+00
MO Center= 1.8D-02, 1.6D-01, 1.2D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.664910 1 Zn gxxyy 110 -3.613678 1 Zn gxxzz
117 -0.858650 1 Zn gyyzz 119 0.729673 1 Zn gzzzz
93 -0.573858 1 Zn gxxyy 95 0.544980 1 Zn gxxzz
115 -0.478523 1 Zn gyyyy 102 0.122808 1 Zn gyyzz
104 -0.117332 1 Zn gzzzz 4 0.092539 1 Zn s
Vector 140 Occ=0.000000D+00 E= 7.085181D+00
MO Center= 1.8D-02, 1.6D-01, 1.8D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.276981 1 Zn gxxyz 118 -1.768778 1 Zn gyzzz
94 -1.118590 1 Zn gxxyz 116 -0.647103 1 Zn gyyyz
103 0.272993 1 Zn gyzzz 101 0.100467 1 Zn gyyyz
112 -0.061198 1 Zn gxyyz 107 0.032007 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.096040D+00
MO Center= 1.8D-02, 1.6D-01, 8.3D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548345 1 Zn gxxxy 113 -2.952595 1 Zn gxyzz
111 -2.392438 1 Zn gxyyy 91 -0.528775 1 Zn gxxxy
98 0.468692 1 Zn gxyzz 96 0.382650 1 Zn gxyyy
31 -0.145088 1 Zn dxy 37 0.123057 1 Zn dxy
49 0.092268 1 Zn dxy 189 0.084301 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098108D+00
MO Center= 1.8D-02, 1.6D-01, -8.9D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549522 1 Zn gxxxz 114 -2.653739 1 Zn gxzzz
112 -2.178318 1 Zn gxyyz 92 -0.528929 1 Zn gxxxz
99 0.422474 1 Zn gxzzz 97 0.349467 1 Zn gxyyz
32 -0.143886 1 Zn dxz 38 0.122268 1 Zn dxz
50 0.091975 1 Zn dxz 190 0.084200 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178750D+00
MO Center= 1.7D-02, 1.6D-01, -4.3D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.868607 1 Zn gxxzz 108 2.765776 1 Zn gxxyy
105 -1.510339 1 Zn gxxxx 117 -0.976915 1 Zn gyyzz
3 0.741654 1 Zn s 48 -0.670643 1 Zn dxx
5 0.643939 1 Zn s 4 0.640692 1 Zn s
95 -0.607313 1 Zn gxxzz 93 -0.591711 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045969D+00
MO Center= 1.8D-02, 1.6D-01, -2.6D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.382817 1 Zn s 3 27.333897 1 Zn s
6 -24.371079 1 Zn s 48 20.212862 1 Zn dxx
51 19.799930 1 Zn dyy 53 19.799256 1 Zn dzz
108 -17.453943 1 Zn gxxyy 110 -17.454528 1 Zn gxxzz
117 -17.448005 1 Zn gyyzz 39 -11.916890 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200615D+01
MO Center= -1.6D+00, 1.6D-01, -3.7D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.752799 2 S s 125 3.792799 2 S s
122 -2.954262 2 S s 145 -2.261558 2 S dxx
148 -2.250916 2 S dyy 150 -2.251342 2 S dzz
161 -1.958969 3 S s 154 -1.707857 2 S dyy
156 -1.707668 2 S dzz 151 -1.677582 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.208857D+01
MO Center= 1.6D+00, 1.5D-01, -6.0D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.703975 3 S s 162 4.631041 3 S s
159 -2.953427 3 S s 125 2.569939 2 S s
182 -2.298417 3 S dxx 185 -2.293635 3 S dyy
187 -2.292053 3 S dzz 7 2.101645 1 Zn s
124 1.859509 2 S s 188 -1.865886 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542198D+01
MO Center= 1.7D-02, 1.6D-01, 1.4D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.519092 1 Zn gxxyy 115 1.510471 1 Zn gyyyy
119 -1.466474 1 Zn gzzzz 110 -1.457370 1 Zn gxxzz
39 1.351963 1 Zn dyy 41 -1.322904 1 Zn dzz
95 0.934201 1 Zn gxxzz 100 -0.924366 1 Zn gyyyy
104 0.926123 1 Zn gzzzz 93 -0.914074 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542199D+01
MO Center= 1.7D-02, 1.6D-01, 9.9D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.976526 1 Zn gxxyz 116 2.977160 1 Zn gyyyz
118 2.976852 1 Zn gyzzz 40 2.674920 1 Zn dyz
94 -1.848319 1 Zn gxxyz 101 -1.851058 1 Zn gyyyz
103 -1.849995 1 Zn gyzzz 34 -1.482941 1 Zn dyz
52 0.677203 1 Zn dyz 46 0.423780 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546370D+01
MO Center= -1.4D-01, 1.6D-01, 5.5D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.678205 1 Zn py 22 6.547190 1 Zn py
71 -5.324178 1 Zn fxxy 76 -5.309680 1 Zn fyyy
78 -5.307926 1 Zn fyzz 16 3.965519 1 Zn py
81 -3.472757 1 Zn fxxy 86 -3.478387 1 Zn fyyy
88 -3.479095 1 Zn fyzz 19 2.750715 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546466D+01
MO Center= -1.2D-01, 1.6D-01, -5.7D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.494700 1 Zn pz 23 5.538021 1 Zn pz
72 -4.502580 1 Zn fxxz 77 -4.492169 1 Zn fyyz
79 -4.490813 1 Zn fzzz 17 3.354394 1 Zn pz
82 -2.937491 1 Zn fxxz 87 -2.941992 1 Zn fyyz
89 -2.942544 1 Zn fzzz 107 2.713852 1 Zn gxxxz
Vector 151 Occ=0.000000D+00 E= 1.546760D+01
MO Center= 1.8D-01, 1.6D-01, 5.4D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.229257 1 Zn py 22 10.427952 1 Zn py
71 -8.493543 1 Zn fxxy 76 -8.453678 1 Zn fyyy
78 -8.449810 1 Zn fyzz 16 6.314546 1 Zn py
81 -5.529280 1 Zn fxxy 86 -5.540015 1 Zn fyyy
88 -5.541572 1 Zn fyzz 19 4.380305 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.546905D+01
MO Center= 1.6D-01, 1.6D-01, -6.4D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.896856 1 Zn pz 23 10.997332 1 Zn pz
72 -8.955960 1 Zn fxxz 77 -8.917627 1 Zn fyyz
79 -8.913644 1 Zn fzzz 17 6.659326 1 Zn pz
82 -5.831485 1 Zn fxxz 87 -5.841571 1 Zn fyyz
89 -5.843183 1 Zn fzzz 20 4.619552 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556863D+01
MO Center= -3.0D-02, 1.6D-01, -5.2D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.069919 1 Zn px 21 12.086380 1 Zn px
73 -9.986396 1 Zn fxyy 75 -9.958928 1 Zn fxzz
70 -9.679442 1 Zn fxxx 15 7.203964 1 Zn px
80 -6.326565 1 Zn fxxx 83 -6.223478 1 Zn fxyy
85 -6.234762 1 Zn fxzz 18 4.898004 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558465D+01
MO Center= 3.9D-02, 1.6D-01, 1.0D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.213410 1 Zn gyyzz 48 -1.609089 1 Zn dxx
119 1.614842 1 Zn gzzzz 115 1.598684 1 Zn gyyyy
6 1.515214 1 Zn s 36 -1.402399 1 Zn dxx
41 1.377302 1 Zn dzz 39 1.362872 1 Zn dyy
35 -1.261368 1 Zn dzz 33 -1.253048 1 Zn dyy
Vector 155 Occ=0.000000D+00 E= 1.560453D+01
MO Center= 1.7D-02, 1.6D-01, -5.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.601931 1 Zn fyzz 78 -1.519978 1 Zn fyzz
66 -0.874758 1 Zn fyyy 88 0.600316 1 Zn fyzz
76 0.483451 1 Zn fyyy 86 -0.220763 1 Zn fyyy
71 -0.030818 1 Zn fxxy 13 0.029264 1 Zn py
Vector 156 Occ=0.000000D+00 E= 1.560453D+01
MO Center= 1.7D-02, 1.6D-01, -5.2D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.613102 1 Zn fyyz 77 -1.485595 1 Zn fyyz
69 -0.863589 1 Zn fzzz 87 0.628945 1 Zn fyyz
79 0.517835 1 Zn fzzz 89 -0.192134 1 Zn fzzz
72 0.030313 1 Zn fxxz 14 -0.028366 1 Zn pz
17 -0.026533 1 Zn pz 23 -0.025123 1 Zn pz
Vector 157 Occ=0.000000D+00 E= 1.561085D+01
MO Center= 1.8D-02, 1.6D-01, -4.9D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258576 1 Zn fxyz 74 -2.459341 1 Zn fxyz
84 1.015225 1 Zn fxyz 192 -0.026444 3 S dyz
Vector 158 Occ=0.000000D+00 E= 1.561085D+01
MO Center= 1.7D-02, 1.6D-01, -4.5D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.132607 1 Zn fxyy 65 -2.125621 1 Zn fxzz
75 1.341290 1 Zn fxzz 73 -1.117853 1 Zn fxyy
83 0.578360 1 Zn fxyy 85 -0.436786 1 Zn fxzz
12 -0.158751 1 Zn px 21 -0.136188 1 Zn px
70 0.109673 1 Zn fxxx 15 -0.081579 1 Zn px
Vector 159 Occ=0.000000D+00 E= 1.564481D+01
MO Center= 4.0D-02, 1.6D-01, -5.2D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.718085 1 Zn gxxyy 110 7.729426 1 Zn gxxzz
117 7.284050 1 Zn gyyzz 6 7.126270 1 Zn s
4 -4.776836 1 Zn s 30 -4.106471 1 Zn dxx
105 4.086475 1 Zn gxxxx 33 -3.797397 1 Zn dyy
35 -3.803493 1 Zn dzz 51 -3.703067 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566863D+01
MO Center= 1.6D-02, 1.6D-01, 1.2D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706765 1 Zn fxxy 71 -1.361711 1 Zn fxxy
81 0.864621 1 Zn fxxy 68 -0.679151 1 Zn fyzz
66 -0.655880 1 Zn fyyy 78 0.651625 1 Zn fyzz
76 0.638190 1 Zn fyyy 13 -0.331614 1 Zn py
22 -0.304059 1 Zn py 16 -0.152479 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.566877D+01
MO Center= 1.6D-02, 1.6D-01, -1.2D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.706840 1 Zn fxxz 72 -1.364475 1 Zn fxxz
82 0.863160 1 Zn fxxz 69 -0.667622 1 Zn fzzz
67 -0.644488 1 Zn fyyz 79 0.642567 1 Zn fzzz
77 0.629213 1 Zn fyyz 14 -0.328176 1 Zn pz
23 -0.301023 1 Zn pz 17 -0.150775 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.583932D+01
MO Center= 1.8D-02, 1.6D-01, 4.8D-12, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.994738 1 Zn px 70 -2.687419 1 Zn fxxx
21 2.339762 1 Zn px 83 -2.046214 1 Zn fxyy
85 -2.047143 1 Zn fxzz 15 1.887091 1 Zn px
63 -1.723050 1 Zn fxyy 65 -1.726423 1 Zn fxzz
18 1.292923 1 Zn px 60 0.989434 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.700858D+01
MO Center= -2.1D+00, 1.7D-01, -8.2D-11, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.355942 2 S py 127 -1.192523 2 S py
137 -0.938482 2 S py 140 0.585260 2 S py
143 -0.411069 2 S py 134 0.251120 2 S py
167 -0.240158 3 S py 164 0.212234 3 S py
174 0.161754 3 S py 71 0.109090 1 Zn fxxy
Vector 164 Occ=0.000000D+00 E= 1.701500D+01
MO Center= -2.0D+00, 1.7D-01, 1.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.342873 2 S pz 128 -1.180946 2 S pz
138 -0.929388 2 S pz 141 0.579034 2 S pz
144 -0.405476 2 S pz 168 -0.305110 3 S pz
165 0.269238 3 S pz 135 0.246183 2 S pz
175 0.206786 3 S pz 178 -0.120363 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.706754D+01
MO Center= 2.0D+00, 1.5D-01, -2.9D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.343521 3 S pz 165 -1.180932 3 S pz
175 -0.933212 3 S pz 178 0.587017 3 S pz
181 -0.419724 3 S pz 131 0.306730 2 S pz
128 -0.268710 2 S pz 172 0.269737 3 S pz
138 -0.217232 2 S pz 72 0.163098 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707461D+01
MO Center= 2.1D+00, 1.5D-01, 8.6D-12, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.356272 3 S py 164 -1.192679 3 S py
174 -0.942291 3 S py 177 0.592008 3 S py
180 -0.422201 3 S py 171 0.269790 3 S py
130 0.241853 2 S py 127 -0.211682 2 S py
137 -0.172286 2 S py 71 0.157488 1 Zn fxxy
Vector 167 Occ=0.000000D+00 E= 1.725000D+01
MO Center= -6.3D-01, 1.6D-01, -1.5D-13, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.123302 2 S px 24 1.047088 1 Zn px
169 -1.012899 3 S s 126 0.971161 2 S px
12 -0.885391 1 Zn px 136 0.869728 2 S px
132 0.847687 2 S s 166 -0.838360 3 S px
139 -0.735583 2 S px 163 0.726889 3 S px
Vector 168 Occ=0.000000D+00 E= 1.744135D+01
MO Center= 6.1D-01, 1.6D-01, 2.6D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.561387 3 S s 125 1.430900 2 S s
166 -1.136484 3 S px 54 -0.987854 1 Zn dxx
176 -0.978350 3 S px 163 0.972177 3 S px
173 0.938797 3 S px 129 0.852372 2 S px
139 0.765669 2 S px 7 -0.734144 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.934760D+01
MO Center= 1.7D-02, 1.6D-01, -1.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.701809 1 Zn gyyzz 117 -3.088271 1 Zn gyyzz
100 -1.045944 1 Zn gyyyy 104 -0.852673 1 Zn gzzzz
93 0.586380 1 Zn gxxyy 95 -0.575121 1 Zn gxxzz
115 0.576534 1 Zn gyyyy 119 0.471737 1 Zn gzzzz
110 0.328215 1 Zn gxxzz 108 -0.304330 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934760D+01
MO Center= 1.7D-02, 1.6D-01, -1.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.993362 1 Zn gyyyz 103 -3.607204 1 Zn gyzzz
116 -2.173003 1 Zn gyyyz 118 1.963616 1 Zn gyzzz
94 -1.160351 1 Zn gxxyz 109 0.631919 1 Zn gxxyz
97 0.061854 1 Zn gxyyz 112 -0.033662 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.934912D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.993036 1 Zn gxyzz 113 -4.351105 1 Zn gxyzz
96 -2.842208 1 Zn gxyyy 111 1.546083 1 Zn gxyyy
91 0.178700 1 Zn gxxxy 106 -0.098307 1 Zn gxxxy
93 -0.037136 1 Zn gxxyy 102 -0.034901 1 Zn gyyzz
95 0.032381 1 Zn gxxzz
Vector 172 Occ=0.000000D+00 E= 1.934912D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.251636 1 Zn gxyyz 112 -4.490267 1 Zn gxyyz
99 -2.584984 1 Zn gxzzz 114 1.407669 1 Zn gxzzz
92 -0.166339 1 Zn gxxxz 107 0.091520 1 Zn gxxxz
94 0.069286 1 Zn gxxyz 109 -0.037715 1 Zn gxxyz
101 -0.035194 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, 1.6D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.340048 1 Zn gxxyy 95 -4.277939 1 Zn gxxzz
108 -2.365038 1 Zn gxxyy 110 2.325986 1 Zn gxxzz
104 0.841723 1 Zn gzzzz 102 -0.776822 1 Zn gyyzz
100 -0.594009 1 Zn gyyyy 119 -0.459479 1 Zn gzzzz
117 0.419565 1 Zn gyyzz 115 0.321426 1 Zn gyyyy
Vector 174 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, 1.7D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.618445 1 Zn gxxyz 109 -4.691275 1 Zn gxxyz
103 -1.947560 1 Zn gyzzz 118 1.059476 1 Zn gyzzz
101 -0.924059 1 Zn gyyyz 116 0.502421 1 Zn gyyyz
97 -0.083067 1 Zn gxyyz 112 0.045210 1 Zn gxyyz
92 0.038065 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935804D+01
MO Center= 1.7D-02, 1.6D-01, -1.6D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.102655 1 Zn gxxxy 98 -3.419786 1 Zn gxyzz
96 -2.947210 1 Zn gxyyy 106 -2.252618 1 Zn gxxxy
113 1.848414 1 Zn gxyzz 111 1.591112 1 Zn gxyyy
93 -0.094043 1 Zn gxxyy 108 0.051013 1 Zn gxxyy
37 -0.037339 1 Zn dxy 189 -0.035169 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.935873D+01
MO Center= 1.7D-02, 1.6D-01, 1.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.103456 1 Zn gxxxz 99 -3.176198 1 Zn gxzzz
97 -2.736298 1 Zn gxyyz 107 -2.253052 1 Zn gxxxz
114 1.716078 1 Zn gxzzz 112 1.476559 1 Zn gxyyz
94 -0.078786 1 Zn gxxyz 109 0.043031 1 Zn gxxyz
38 -0.037185 1 Zn dxz 190 -0.035163 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941120D+01
MO Center= 1.7D-02, 1.6D-01, -2.5D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.894570 1 Zn gxxzz 93 3.822160 1 Zn gxxyy
110 -2.182155 1 Zn gxxzz 108 -2.142579 1 Zn gxxyy
90 -1.324113 1 Zn gxxxx 102 -0.990216 1 Zn gyyzz
105 0.755311 1 Zn gxxxx 104 -0.502123 1 Zn gzzzz
48 0.497219 1 Zn dxx 100 -0.489941 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488807D+01
MO Center= 1.7D-02, 1.6D-01, -4.3D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073215 1 Zn py 71 -4.078350 1 Zn fxxy
76 -4.082897 1 Zn fyyy 78 -4.082925 1 Zn fyzz
61 -3.744926 1 Zn fxxy 66 -3.743196 1 Zn fyyy
68 -3.743198 1 Zn fyzz 22 2.948149 1 Zn py
10 1.761053 1 Zn py 16 1.751410 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.488917D+01
MO Center= 1.7D-02, 1.6D-01, 4.6D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073809 1 Zn pz 72 -4.078750 1 Zn fxxz
77 -4.083298 1 Zn fyyz 79 -4.083282 1 Zn fzzz
62 -3.744958 1 Zn fxxz 67 -3.743246 1 Zn fyyz
69 -3.743263 1 Zn fzzz 23 2.948592 1 Zn pz
11 1.761101 1 Zn pz 17 1.751678 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502880D+01
MO Center= 1.8D-02, 1.6D-01, 8.3D-13, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.260148 1 Zn px 70 -4.233048 1 Zn fxxx
73 -4.185615 1 Zn fxyy 75 -4.185642 1 Zn fxzz
60 -3.752629 1 Zn fxxx 63 -3.768054 1 Zn fxyy
65 -3.768039 1 Zn fxzz 21 3.085217 1 Zn px
15 1.865446 1 Zn px 9 1.775699 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134603D+01
MO Center= 1.7D-02, 1.6D-01, -8.8D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.357720 1 Zn dyy 47 -11.232712 1 Zn dzz
33 -8.642040 1 Zn dyy 35 8.541981 1 Zn dzz
95 -7.333794 1 Zn gxxzz 100 7.337614 1 Zn gyyyy
93 7.259034 1 Zn gxxyy 104 -7.255328 1 Zn gzzzz
110 -5.425208 1 Zn gxxzz 115 5.430812 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134604D+01
MO Center= 1.7D-02, 1.6D-01, -1.2D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591451 1 Zn dyz 34 -17.184797 1 Zn dyz
94 14.593487 1 Zn gxxyz 101 14.593579 1 Zn gyyyz
103 14.593621 1 Zn gyzzz 109 10.798956 1 Zn gxxyz
116 10.798885 1 Zn gyyyz 118 10.798851 1 Zn gyzzz
40 -9.562488 1 Zn dyz 52 0.297472 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136481D+01
MO Center= 1.7D-02, 1.6D-01, -5.6D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581902 1 Zn dxy 31 -17.237844 1 Zn dxy
91 14.593016 1 Zn gxxxy 96 14.595892 1 Zn gxyyy
98 14.595965 1 Zn gxyzz 106 10.828395 1 Zn gxxxy
111 10.824426 1 Zn gxyyy 113 10.824372 1 Zn gxyzz
37 -9.516008 1 Zn dxy 49 0.348050 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136510D+01
MO Center= 1.7D-02, 1.6D-01, 5.4D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582577 1 Zn dxz 32 -17.238280 1 Zn dxz
92 14.593469 1 Zn gxxxz 97 14.596316 1 Zn gxyyz
99 14.596389 1 Zn gxzzz 107 10.828647 1 Zn gxxxz
112 10.824698 1 Zn gxyyz 114 10.824644 1 Zn gxzzz
38 -9.516365 1 Zn dxz 50 0.348028 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140531D+01
MO Center= 1.7D-02, 1.6D-01, -1.6D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027419 1 Zn dxx 30 -10.009855 1 Zn dxx
102 -8.469329 1 Zn gyyzz 90 8.406436 1 Zn gxxxx
47 -6.610373 1 Zn dzz 45 -6.395894 1 Zn dyy
117 -6.347130 1 Zn gyyzz 105 6.268387 1 Zn gxxxx
36 -5.434357 1 Zn dxx 35 5.133186 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674056D+01
MO Center= 1.7D-02, 1.6D-01, -6.7D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978151 1 Zn gxxyy 110 27.979246 1 Zn gxxzz
117 27.972898 1 Zn gyyzz 30 -21.148312 1 Zn dxx
33 -21.147932 1 Zn dyy 35 -21.149664 1 Zn dzz
93 20.627899 1 Zn gxxyy 95 20.629355 1 Zn gxxzz
102 20.624419 1 Zn gyyzz 6 17.223488 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430591D+01
MO Center= 1.7D-02, 1.6D-01, -8.7D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955932 1 Zn s 30 -26.473412 1 Zn dxx
33 -26.404152 1 Zn dyy 35 -26.404175 1 Zn dzz
108 25.679452 1 Zn gxxyy 110 25.679489 1 Zn gxxzz
117 25.652148 1 Zn gyyzz 3 20.813615 1 Zn s
6 20.207259 1 Zn s 5 -15.779206 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942635D+02
MO Center= -1.5D+00, 1.6D-01, 4.5D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.773783 2 S s 122 -1.581091 2 S s
120 -1.413547 2 S s 124 1.063264 2 S s
125 0.856285 2 S s 158 -0.808833 3 S s
123 0.778804 2 S s 159 0.719996 3 S s
157 0.644693 3 S s 145 -0.535225 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943405D+02
MO Center= 1.4D+00, 1.5D-01, 4.0D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.774177 3 S s 159 -1.583182 3 S s
157 -1.413623 3 S s 162 1.071260 3 S s
161 1.050392 3 S s 121 0.809451 2 S s
160 0.768317 3 S s 122 -0.723266 2 S s
120 -0.644827 2 S s 125 0.639013 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475183D+02
MO Center= 1.7D-02, 1.6D-01, 3.8D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913725D+01
MO Center= -2.2D+00, 1.7D-01, -4.2D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654159 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910723D+01
MO Center= 2.2D+00, 1.5D-01, -6.3D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654163 3 S s 157 0.410920 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246545D+01
MO Center= 1.7D-02, 1.6D-01, 2.3D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986481 1 Zn s 3 -0.045023 1 Zn s
4 0.033533 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744350D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998881 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744274D+01
MO Center= 1.7D-02, 1.6D-01, 1.2D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998887 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744120D+01
MO Center= 1.7D-02, 1.6D-01, 1.1D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998856 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.218509D+00
MO Center= -2.2D+00, 1.7D-01, -1.3D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590850 2 S s 122 0.520974 2 S s
121 -0.320536 2 S s 120 -0.119600 2 S s
124 0.026668 2 S s
Vector 9 Occ=1.000000D+00 E=-8.188475D+00
MO Center= 2.2D+00, 1.5D-01, -8.1D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589595 3 S s 159 0.521817 3 S s
158 -0.320638 3 S s 157 -0.119630 3 S s
161 0.026834 3 S s
Vector 10 Occ=1.000000D+00 E=-6.176667D+00
MO Center= -2.2D+00, 1.7D-01, -1.0D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707359 2 S px 126 0.378190 2 S px
136 0.060153 2 S px
Vector 11 Occ=1.000000D+00 E=-6.175350D+00
MO Center= -2.2D+00, 1.7D-01, 1.8D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.708032 2 S py 127 0.377478 2 S py
137 0.059293 2 S py
Vector 12 Occ=1.000000D+00 E=-6.173889D+00
MO Center= -2.2D+00, 1.7D-01, -7.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707911 2 S pz 128 0.377809 2 S pz
138 0.058913 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.159017D+00
MO Center= 2.2D+00, 1.5D-01, 9.2D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707001 3 S py 164 0.378303 3 S py
174 0.059794 3 S py
Vector 14 Occ=1.000000D+00 E=-6.145977D+00
MO Center= 2.2D+00, 1.5D-01, 2.3D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707093 3 S px 163 0.378273 3 S px
173 0.060480 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141274D+00
MO Center= 2.2D+00, 1.5D-01, -3.4D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707593 3 S pz 165 0.378178 3 S pz
175 0.058828 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.098655D+00
MO Center= 1.6D-02, 1.6D-01, 4.1D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621995 1 Zn s 4 0.314985 1 Zn s
5 -0.145996 1 Zn s 30 0.145822 1 Zn dxx
33 0.146255 1 Zn dyy 35 0.145721 1 Zn dzz
6 0.087476 1 Zn s 48 0.069400 1 Zn dxx
51 0.069082 1 Zn dyy 53 0.069096 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.490921D+00
MO Center= 1.7D-02, 1.6D-01, -1.6D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984682 1 Zn py 19 -0.026564 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.488864D+00
MO Center= 1.7D-02, 1.6D-01, 1.6D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984793 1 Zn pz 20 -0.026582 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.487142D+00
MO Center= 1.7D-02, 1.6D-01, 1.5D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985570 1 Zn px 18 -0.028057 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.250089D-01
MO Center= 1.5D+00, 1.5D-01, -5.5D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638105 3 S s 160 -0.328533 3 S s
162 0.275961 3 S s 30 0.225974 1 Zn dxx
159 -0.202829 3 S s 124 0.192905 2 S s
35 -0.105491 1 Zn dzz 33 -0.104411 1 Zn dyy
123 -0.101437 2 S s 125 0.098813 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951735D-01
MO Center= -1.5D+00, 1.6D-01, -7.1D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632143 2 S s 123 -0.326913 2 S s
125 0.281966 2 S s 161 -0.252778 3 S s
122 -0.208598 2 S s 160 0.127681 3 S s
30 0.124132 1 Zn dxx 121 0.095915 2 S s
162 -0.089973 3 S s 159 0.079366 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703213D-01
MO Center= 2.4D-02, 1.6D-01, 2.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631728 1 Zn dxy 49 0.226221 1 Zn dxy
177 0.043127 3 S py 43 0.033912 1 Zn dxy
140 -0.025683 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684930D-01
MO Center= 1.6D-02, 1.6D-01, -9.9D-11, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.869010 1 Zn dyy 35 -0.782411 1 Zn dzz
51 0.109376 1 Zn dyy 53 -0.095382 1 Zn dzz
30 -0.082065 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684375D-01
MO Center= 1.7D-02, 1.6D-01, 1.8D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658630 1 Zn dyz 52 0.205660 1 Zn dyz
46 0.035562 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665263D-01
MO Center= 1.7D-02, 1.6D-01, -1.9D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632941 1 Zn dxz 50 0.226951 1 Zn dxz
44 0.034023 1 Zn dxz 178 0.033192 3 S pz
141 -0.030376 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620929D-01
MO Center= -9.9D-03, 1.6D-01, 1.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875886 1 Zn dxx 35 -0.533399 1 Zn dzz
33 -0.379172 1 Zn dyy 124 -0.176127 2 S s
161 -0.163105 3 S s 48 0.105995 1 Zn dxx
123 0.086145 2 S s 53 -0.082404 1 Zn dzz
160 0.077860 3 S s 176 -0.065611 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738959D-01
MO Center= -3.1D-01, 1.6D-01, -9.0D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356525 1 Zn s 139 -0.321839 2 S px
176 0.261943 3 S px 3 0.176591 1 Zn s
125 0.170663 2 S s 136 -0.170021 2 S px
35 -0.158896 1 Zn dzz 162 0.157102 3 S s
33 -0.151746 1 Zn dyy 173 0.135172 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294903D-01
MO Center= 2.7D-01, 1.6D-01, -1.7D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418574 3 S px 139 0.366374 2 S px
173 0.209281 3 S px 136 0.190254 2 S px
142 0.152842 2 S px 179 0.149196 3 S px
166 -0.144678 3 S px 162 0.130195 3 S s
15 -0.129538 1 Zn px 129 -0.129167 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269505D-01
MO Center= 2.0D+00, 1.5D-01, 1.7D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616207 3 S py 174 0.296476 3 S py
180 0.262513 3 S py 167 -0.203048 3 S py
31 -0.186382 1 Zn dxy 164 -0.106840 3 S py
171 -0.079781 3 S py 189 -0.058837 3 S dxy
16 0.051429 1 Zn py 19 0.046296 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669098D-01
MO Center= 5.1D-01, 1.6D-01, -5.4D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452220 3 S pz 141 0.337761 2 S pz
181 0.242434 3 S pz 175 0.218153 3 S pz
144 0.198080 2 S pz 138 0.164377 2 S pz
168 -0.150832 3 S pz 131 -0.113615 2 S pz
17 0.095809 1 Zn pz 20 0.084882 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248457D-01
MO Center= -5.4D-01, 1.6D-01, 2.3D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466645 2 S pz 178 -0.369309 3 S pz
32 0.256743 1 Zn dxz 144 0.255689 2 S pz
138 0.227938 2 S pz 181 -0.183947 3 S pz
175 -0.179025 3 S pz 131 -0.156360 2 S pz
168 0.122847 3 S pz 128 -0.082940 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099778D-01
MO Center= -2.0D+00, 1.7D-01, 2.0D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563819 2 S py 143 0.334597 2 S py
137 0.274041 2 S py 130 -0.189686 2 S py
31 0.185363 1 Zn dxy 127 -0.100705 2 S py
134 -0.085191 2 S py 16 0.069014 1 Zn py
177 -0.067219 3 S py 19 0.060581 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593666D-01
MO Center= -4.4D-02, 1.6D-01, 1.3D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484377 1 Zn s 7 -0.363416 1 Zn s
139 0.326001 2 S px 176 -0.320456 3 S px
30 -0.290672 1 Zn dxx 142 0.240314 2 S px
124 0.214041 2 S s 179 -0.206877 3 S px
161 0.203270 3 S s 136 0.157917 2 S px
Vector 34 Occ=0.000000D+00 E=-2.116010D-01
MO Center= -4.2D-02, 1.6D-01, -9.1D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587100 1 Zn py 16 0.397327 1 Zn py
19 0.332843 1 Zn py 140 -0.212624 2 S py
143 -0.206577 2 S py 177 -0.186934 3 S py
180 -0.163497 3 S py 189 -0.145510 3 S dxy
152 0.126871 2 S dxy 137 -0.099819 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055825D-01
MO Center= -3.2D-02, 1.6D-01, 7.9D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601110 1 Zn pz 17 0.392493 1 Zn pz
20 0.329117 1 Zn pz 144 -0.212670 2 S pz
141 -0.208915 2 S pz 178 -0.207827 3 S pz
181 -0.188437 3 S pz 153 0.133888 2 S dxz
190 -0.122445 3 S dxz 138 -0.098350 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264811D-01
MO Center= -8.7D-01, 1.6D-01, 4.6D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.097232 2 S s 7 -0.976842 1 Zn s
8 0.889217 1 Zn s 4 0.605379 1 Zn s
169 0.563021 3 S s 133 0.348671 2 S px
142 0.292067 2 S px 5 0.236059 1 Zn s
179 -0.236995 3 S px 170 -0.230152 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164388D-01
MO Center= 5.0D-01, 1.6D-01, 8.3D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572288 1 Zn px 169 0.565741 3 S s
162 -0.347409 3 S s 125 0.270494 2 S s
132 -0.255917 2 S s 8 0.246753 1 Zn s
161 -0.244420 3 S s 24 0.237016 1 Zn px
124 0.216307 2 S s 7 -0.210782 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917778D-02
MO Center= -1.5D-01, 1.6D-01, 1.3D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828770 1 Zn py 134 0.370999 2 S py
25 -0.303079 1 Zn py 171 0.253346 3 S py
16 -0.194321 1 Zn py 19 -0.160893 1 Zn py
189 0.121843 3 S dxy 152 -0.109209 2 S dxy
140 -0.102466 2 S py 177 -0.083782 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850360D-02
MO Center= -4.4D-01, 1.6D-01, -7.6D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841914 1 Zn pz 135 0.422237 2 S pz
26 -0.308750 1 Zn pz 17 -0.191401 1 Zn pz
172 0.185990 3 S pz 20 -0.158663 1 Zn pz
153 -0.118329 2 S dxz 141 -0.106197 2 S pz
190 0.095827 3 S dxz 178 -0.072273 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.146096D-02
MO Center= -9.7D-01, 1.6D-01, 7.4D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.591110 2 S px 132 0.961428 2 S s
169 -0.919884 3 S s 24 0.754321 1 Zn px
170 -0.608062 3 S px 179 0.444147 3 S px
7 0.403528 1 Zn s 8 -0.380775 1 Zn s
59 -0.372726 1 Zn dzz 57 -0.348120 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813107D-02
MO Center= 5.5D-02, 1.6D-01, 7.1D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216668 2 S py 171 -1.096107 3 S py
143 -0.375293 2 S py 180 0.283576 3 S py
55 0.199401 1 Zn dxy 140 -0.156850 2 S py
177 0.144521 3 S py 189 -0.102150 3 S dxy
137 -0.088112 2 S py 174 0.081825 3 S py
Vector 42 Occ=0.000000D+00 E=-5.607782D-02
MO Center= 1.0D-01, 1.6D-01, -2.6D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.301086 2 S pz 172 -1.039212 3 S pz
144 -0.398567 2 S pz 181 0.321782 3 S pz
29 -0.220595 1 Zn pz 56 0.185741 1 Zn dxz
141 -0.153071 2 S pz 178 0.141019 3 S pz
138 -0.088550 2 S pz 190 -0.082797 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.507322D-02
MO Center= 1.1D+00, 1.5D-01, 1.8D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.326610 2 S s 169 -5.181238 3 S s
24 4.403927 1 Zn px 170 2.492714 3 S px
133 2.104829 2 S px 142 0.641494 2 S px
27 0.499775 1 Zn px 179 0.423793 3 S px
15 0.365437 1 Zn px 59 0.209043 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984607D-02
MO Center= 5.1D-02, 1.6D-01, -9.7D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697286 1 Zn dyz 192 0.260764 3 S dyz
155 0.216199 2 S dyz 52 -0.164284 1 Zn dyz
40 -0.146310 1 Zn dyz 34 -0.121625 1 Zn dyz
186 0.066110 3 S dyz 149 0.054401 2 S dyz
116 -0.053987 1 Zn gyyyz 118 -0.054019 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947427D-02
MO Center= 5.2D-02, 1.6D-01, -7.0D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.174975 2 S s 59 -0.985792 1 Zn dzz
7 0.913563 1 Zn s 24 0.696447 1 Zn px
8 -0.681607 1 Zn s 57 0.659126 1 Zn dyy
169 -0.602018 3 S s 170 0.518451 3 S px
54 -0.295406 1 Zn dxx 133 0.235541 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314866D-02
MO Center= -3.8D-01, 1.6D-01, 1.2D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129586 1 Zn s 8 -3.532201 1 Zn s
54 -1.616857 1 Zn dxx 132 1.594334 2 S s
169 1.421366 3 S s 57 -1.249049 1 Zn dyy
59 -0.915371 1 Zn dzz 142 0.794654 2 S px
179 -0.727920 3 S px 133 -0.565475 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944909D-02
MO Center= 7.4D-02, 1.6D-01, -1.8D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.830296 3 S py 134 1.782886 2 S py
28 -1.641875 1 Zn py 25 -0.557727 1 Zn py
180 -0.497951 3 S py 143 -0.493604 2 S py
189 0.126840 3 S dxy 177 -0.116989 3 S py
152 -0.115726 2 S dxy 140 -0.113427 2 S py
Vector 48 Occ=0.000000D+00 E=-1.899584D-02
MO Center= 3.7D-01, 1.6D-01, -1.5D-07, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366596 1 Zn px 169 -2.354596 3 S s
132 2.038240 2 S s 125 -0.985905 2 S s
162 0.786832 3 S s 170 -0.613378 3 S px
7 -0.523580 1 Zn s 133 -0.390970 2 S px
8 0.363468 1 Zn s 179 0.265437 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794086D-02
MO Center= 2.7D-01, 1.6D-01, 2.8D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979617 3 S pz 135 1.692641 2 S pz
29 -1.634075 1 Zn pz 181 -0.619126 3 S pz
26 -0.556893 1 Zn pz 144 -0.437811 2 S pz
178 -0.122486 3 S pz 153 -0.120531 2 S dxz
190 0.107091 3 S dxz 141 -0.102594 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.252087D-04
MO Center= 3.6D-02, 1.6D-01, 1.5D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317403 1 Zn dxy 180 -0.866376 3 S py
143 0.852900 2 S py 189 -0.425921 3 S dxy
152 -0.367513 2 S dxy 171 0.338284 3 S py
134 -0.289997 2 S py 31 -0.201891 1 Zn dxy
183 -0.145234 3 S dxy 146 -0.129426 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.886453D-03
MO Center= 3.0D-02, 1.6D-01, -2.0D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367916 1 Zn dxz 181 -0.888950 3 S pz
144 0.879661 2 S pz 153 -0.396721 2 S dxz
135 -0.379461 2 S pz 190 -0.364927 3 S dxz
172 0.245434 3 S pz 32 -0.195701 1 Zn dxz
147 -0.136255 2 S dxz 184 -0.131656 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.193226D-02
MO Center= -2.0D-01, 1.7D-01, 6.7D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.534992 1 Zn s 169 -9.328268 3 S s
132 -7.774247 2 S s 133 -3.970955 2 S px
170 3.785848 3 S px 8 -1.729770 1 Zn s
59 -1.021267 1 Zn dzz 57 -0.997694 1 Zn dyy
179 0.648479 3 S px 24 0.555758 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.852122D-02
MO Center= 3.5D-01, 1.6D-01, 3.4D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.114327 2 S s 24 5.900791 1 Zn px
169 -4.579475 3 S s 7 -3.339956 1 Zn s
142 1.909716 2 S px 179 1.798131 3 S px
27 1.500665 1 Zn px 162 -1.042186 3 S s
125 1.025696 2 S s 15 1.010710 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.640117D-02
MO Center= 4.7D-02, 1.5D-01, -3.1D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679732 1 Zn py 16 -0.906758 1 Zn py
19 -0.739102 1 Zn py 134 -0.702578 2 S py
171 -0.698780 3 S py 28 -0.625539 1 Zn py
13 -0.303391 1 Zn py 88 0.276546 1 Zn fyzz
86 0.274430 1 Zn fyyy 81 0.233394 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.843463D-02
MO Center= 3.1D-02, 1.6D-01, 2.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680236 1 Zn pz 17 -0.912862 1 Zn pz
20 -0.744105 1 Zn pz 172 -0.722037 3 S pz
135 -0.690701 2 S pz 29 -0.620523 1 Zn pz
14 -0.304983 1 Zn pz 89 0.277301 1 Zn fzzz
87 0.275183 1 Zn fyyz 82 0.236144 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.752312D-02
MO Center= -7.1D-01, 1.6D-01, 8.1D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.237689 1 Zn px 169 -15.854190 3 S s
132 14.411052 2 S s 133 5.394503 2 S px
170 5.264842 3 S px 7 2.392082 1 Zn s
18 -0.971902 1 Zn px 179 0.759875 3 S px
27 0.733477 1 Zn px 162 -0.730019 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758951D-02
MO Center= 7.8D-01, 1.5D-01, 1.6D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.685218 3 S s 7 3.657912 1 Zn s
24 -3.287066 1 Zn px 170 -2.727965 3 S px
162 -2.631853 3 S s 125 -2.594044 2 S s
59 -2.532894 1 Zn dzz 132 -2.533125 2 S s
57 -2.479044 1 Zn dyy 142 -2.310529 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679804D-01
MO Center= 5.7D-01, 1.5D-01, -7.3D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.322829 3 S py 171 -1.898963 3 S py
143 -1.755489 2 S py 134 1.279041 2 S py
177 -0.711072 3 S py 140 0.594103 2 S py
189 0.248677 3 S dxy 49 -0.163215 1 Zn dxy
28 0.143748 1 Zn py 174 -0.110947 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747850D-01
MO Center= -7.7D-01, 1.6D-01, 1.2D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.421304 2 S pz 135 -1.951630 2 S pz
181 -1.644183 3 S pz 172 1.175356 3 S pz
141 -0.776197 2 S pz 178 0.550136 3 S pz
153 -0.231923 2 S dxz 29 0.179892 1 Zn pz
50 0.165006 1 Zn dxz 138 -0.115399 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761454D-01
MO Center= -1.7D-01, 1.6D-01, -1.2D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.891638 1 Zn s 54 -7.414285 1 Zn dxx
59 -3.618833 1 Zn dzz 57 -3.540462 1 Zn dyy
142 3.500101 2 S px 179 -3.078117 3 S px
8 -2.831310 1 Zn s 162 2.783341 3 S s
125 2.698959 2 S s 132 2.524831 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775269D-01
MO Center= 8.0D-01, 1.5D-01, 1.1D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291028 3 S dyz 155 -0.842820 2 S dyz
186 0.285738 3 S dyz 58 -0.205813 1 Zn dyz
149 -0.182094 2 S dyz 84 0.161494 1 Zn fxyz
52 0.025992 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795845D-01
MO Center= 5.6D-01, 1.6D-01, 1.5D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.082002 1 Zn s 54 -2.947659 1 Zn dxx
57 -1.827855 1 Zn dyy 59 -1.650311 1 Zn dzz
142 1.315634 2 S px 8 -1.213604 1 Zn s
162 0.927172 3 S s 125 0.917643 2 S s
179 -0.806916 3 S px 133 -0.695882 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933233D-01
MO Center= -5.8D-01, 1.6D-01, 1.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.279985 2 S py 134 2.208377 2 S py
171 1.774477 3 S py 180 -1.626609 3 S py
28 -0.914527 1 Zn py 140 0.666009 2 S py
152 0.614958 2 S dxy 189 -0.598366 3 S dxy
177 0.449750 3 S py 25 -0.231566 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.025041D-01
MO Center= 7.3D-01, 1.5D-01, -9.3D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393832 3 S pz 172 2.295888 3 S pz
135 1.712682 2 S pz 144 -1.610865 2 S pz
29 -0.909932 1 Zn pz 178 0.694210 3 S pz
190 -0.582436 3 S dxz 153 0.552854 2 S dxz
141 0.462243 2 S pz 26 -0.232496 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262639D-01
MO Center= -8.6D-01, 1.6D-01, -2.6D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293485 2 S dyz 192 0.832421 3 S dyz
58 -0.724241 1 Zn dyz 149 0.289704 2 S dyz
186 0.190950 3 S dyz 52 0.071569 1 Zn dyz
40 0.052576 1 Zn dyz 84 -0.031647 1 Zn fxyz
109 0.027645 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271191D-01
MO Center= -8.3D-01, 1.6D-01, 5.0D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.130608 3 S s 7 -0.853292 1 Zn s
24 -0.781273 1 Zn px 156 0.645640 2 S dzz
154 -0.639174 2 S dyy 57 0.519169 1 Zn dyy
132 -0.465201 2 S s 179 -0.446760 3 S px
191 -0.420626 3 S dyy 193 0.409905 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409497D-01
MO Center= 4.4D-01, 1.6D-01, -4.7D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561568 1 Zn px 169 -14.179759 3 S s
132 12.305525 2 S s 179 4.247951 3 S px
142 3.514628 2 S px 162 -1.771578 3 S s
27 1.673302 1 Zn px 170 1.532810 3 S px
133 1.338065 2 S px 125 1.030993 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621432D-01
MO Center= 5.9D-02, 1.6D-01, 5.2D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.594804 3 S py 143 1.430337 2 S py
171 -1.220812 3 S py 134 -1.151750 2 S py
189 -0.934950 3 S dxy 152 0.880276 2 S dxy
16 -0.477656 1 Zn py 28 0.449127 1 Zn py
140 -0.421499 2 S py 177 -0.412814 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745267D-01
MO Center= -1.2D-01, 1.6D-01, -1.2D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469175 2 S pz 181 1.359294 3 S pz
172 -1.096107 3 S pz 135 -1.081388 2 S pz
153 1.000773 2 S dxz 190 -0.870851 3 S dxz
17 -0.467518 1 Zn pz 178 -0.410190 3 S pz
29 0.406921 1 Zn pz 141 -0.383927 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864783D-01
MO Center= -3.0D-01, 1.6D-01, 6.7D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.450712 1 Zn s 169 -8.634091 3 S s
132 -6.327585 2 S s 170 3.527558 3 S px
125 3.418760 2 S s 59 -2.741822 1 Zn dzz
57 -2.716019 1 Zn dyy 133 -2.463391 2 S px
24 2.013649 1 Zn px 124 -1.289869 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016184D-01
MO Center= 2.3D-01, 1.6D-01, 6.9D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.212835 1 Zn px 132 7.547660 2 S s
162 -6.483419 3 S s 125 5.983726 2 S s
169 -4.620898 3 S s 7 -3.783765 1 Zn s
133 2.728725 2 S px 161 1.928256 3 S s
124 -1.547252 2 S s 188 1.537030 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682081D-01
MO Center= -9.7D-02, 1.6D-01, -1.3D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699334 1 Zn dxy 180 -1.672970 3 S py
143 1.627516 2 S py 49 -1.256784 1 Zn dxy
152 1.015296 2 S dxy 189 0.916335 3 S dxy
31 0.577276 1 Zn dxy 171 0.526796 3 S py
134 -0.519196 2 S py 37 -0.340879 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778748D-01
MO Center= 1.9D-01, 1.6D-01, 1.2D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680276 1 Zn dxz 181 -1.724458 3 S pz
144 1.531924 2 S pz 50 -1.297007 1 Zn dxz
190 1.020442 3 S dxz 153 0.901613 2 S dxz
32 0.599188 1 Zn dxz 172 0.558203 3 S pz
135 -0.463634 2 S pz 38 -0.347064 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966126D-01
MO Center= 1.7D-02, 1.6D-01, 1.8D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.781554 1 Zn dxx 4 2.594417 1 Zn s
5 2.494296 1 Zn s 169 -2.038710 3 S s
59 1.805552 1 Zn dzz 57 1.792901 1 Zn dyy
132 -1.639167 2 S s 170 1.241396 3 S px
133 -1.069581 2 S px 162 -0.907154 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002338D-01
MO Center= 1.6D-02, 1.6D-01, -4.4D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710171 1 Zn dyz 58 -1.551058 1 Zn dyz
34 -1.364296 1 Zn dyz 40 0.659601 1 Zn dyz
109 0.275797 1 Zn gxxyz 116 0.275307 1 Zn gyyyz
118 0.274987 1 Zn gyzzz 46 -0.218782 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.003616D-01
MO Center= 1.6D-02, 1.6D-01, 8.7D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.367459 1 Zn dyy 53 -1.342283 1 Zn dzz
57 -0.828314 1 Zn dyy 59 0.722910 1 Zn dzz
35 0.701949 1 Zn dzz 33 -0.661992 1 Zn dyy
41 -0.340913 1 Zn dzz 39 0.318514 1 Zn dyy
162 -0.196894 3 S s 108 0.144555 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.435633D-01
MO Center= -4.3D-01, 1.6D-01, 4.7D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.538394 2 S s 162 12.607203 3 S s
54 -7.967318 1 Zn dxx 4 6.783732 1 Zn s
5 5.357737 1 Zn s 142 4.370293 2 S px
179 -3.637119 3 S px 59 2.701074 1 Zn dzz
124 -2.712158 2 S s 57 2.684480 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.639910D-01
MO Center= 3.6D-01, 1.6D-01, 1.9D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.046133 3 S s 125 -4.564737 2 S s
179 -3.312420 3 S px 15 -3.070164 1 Zn px
142 -2.562592 2 S px 18 -2.371338 1 Zn px
24 -1.880562 1 Zn px 4 1.728564 1 Zn s
161 -1.701171 3 S s 5 1.639577 1 Zn s
Vector 79 Occ=0.000000D+00 E= 6.054817D-01
MO Center= 9.2D-03, 1.6D-01, -1.4D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792197 1 Zn dxy 31 -1.293954 1 Zn dxy
55 -1.225613 1 Zn dxy 189 0.748321 3 S dxy
152 0.710123 2 S dxy 37 0.622425 1 Zn dxy
111 0.260696 1 Zn gxyyy 113 0.260262 1 Zn gxyzz
106 0.249730 1 Zn gxxxy 171 0.240288 3 S py
Vector 80 Occ=0.000000D+00 E= 6.139181D-01
MO Center= 4.5D-02, 1.6D-01, 1.2D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.770423 1 Zn dxz 32 -1.280228 1 Zn dxz
56 -1.179876 1 Zn dxz 190 0.789093 3 S dxz
153 0.704073 2 S dxz 38 0.613703 1 Zn dxz
112 0.257758 1 Zn gxyyz 114 0.257321 1 Zn gxzzz
107 0.246255 1 Zn gxxxz 172 0.240859 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.248275D-01
MO Center= 1.2D-01, 1.6D-01, 6.7D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.691698 1 Zn s 54 -12.592526 1 Zn dxx
162 8.977829 3 S s 5 -8.255521 1 Zn s
57 -7.641752 1 Zn dyy 59 -7.641550 1 Zn dzz
125 7.572144 2 S s 4 -6.418551 1 Zn s
3 -3.304712 1 Zn s 179 -3.312446 3 S px
Vector 82 Occ=0.000000D+00 E= 7.502120D-01
MO Center= 1.5D-02, 1.6D-01, 3.2D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.569257 1 Zn fxxy 16 1.553222 1 Zn py
25 -1.392657 1 Zn py 86 -1.386265 1 Zn fyyy
88 -1.382582 1 Zn fyzz 19 0.972826 1 Zn py
13 0.877988 1 Zn py 171 0.380972 3 S py
134 0.366752 2 S py 22 -0.353470 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.538717D-01
MO Center= 1.5D-02, 1.6D-01, -3.1D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.569249 1 Zn fxxz 17 1.552924 1 Zn pz
26 -1.390627 1 Zn pz 87 -1.388096 1 Zn fyyz
89 -1.383813 1 Zn fzzz 20 0.972296 1 Zn pz
14 0.877834 1 Zn pz 172 0.382878 3 S pz
135 0.365650 2 S pz 23 -0.353458 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.124704D-01
MO Center= 4.0D-02, 1.6D-01, 1.3D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.532648 1 Zn px 169 -7.124251 3 S s
132 6.281209 2 S s 170 2.182960 3 S px
15 -1.973402 1 Zn px 133 1.856013 2 S px
80 1.698654 1 Zn fxxx 83 1.667796 1 Zn fxyy
85 1.669567 1 Zn fxzz 125 1.621814 2 S s
Vector 85 Occ=0.000000D+00 E= 9.812541D-01
MO Center= 2.5D-02, 1.6D-01, 1.1D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.926620 1 Zn s 5 4.362399 1 Zn s
54 3.502806 1 Zn dxx 132 -2.812648 2 S s
7 2.635785 1 Zn s 162 2.504207 3 S s
48 -2.469669 1 Zn dxx 125 2.312154 2 S s
169 -2.147779 3 S s 57 1.886402 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.273469D+00
MO Center= -1.6D-01, 1.6D-01, -1.4D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.541137 2 S s 162 -7.704778 3 S s
24 3.152169 1 Zn px 151 -2.782719 2 S dxx
154 -2.785191 2 S dyy 156 -2.784908 2 S dzz
191 2.586001 3 S dyy 188 2.565509 3 S dxx
193 2.569729 3 S dzz 123 -1.138042 2 S s
Vector 87 Occ=0.000000D+00 E= 1.349217D+00
MO Center= 2.4D-01, 1.6D-01, -5.6D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.400468 1 Zn fxxy 180 -1.106575 3 S py
177 1.086636 3 S py 174 -1.001566 3 S py
143 -0.910878 2 S py 140 0.877793 2 S py
137 -0.814816 2 S py 171 0.767351 3 S py
134 0.661012 2 S py 86 -0.549976 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.361521D+00
MO Center= -1.5D-01, 1.6D-01, 5.8D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.446910 1 Zn fxxz 141 1.042615 2 S pz
144 -1.038646 2 S pz 138 -0.961727 2 S pz
181 -0.924366 3 S pz 178 0.866232 3 S pz
175 -0.817349 3 S pz 135 0.726174 2 S pz
172 0.663431 3 S pz 87 -0.596674 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.374640D+00
MO Center= 2.3D-02, 1.6D-01, -1.8D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.956582 1 Zn fxyz 74 -0.275113 1 Zn fxyz
186 -0.235188 3 S dyz 149 0.220490 2 S dyz
64 0.108762 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.374683D+00
MO Center= 2.3D-02, 1.6D-01, 2.7D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.988496 1 Zn fxyy 85 -1.967500 1 Zn fxzz
125 -0.237186 2 S s 7 -0.146799 1 Zn s
162 -0.142669 3 S s 73 -0.137374 1 Zn fxyy
75 0.137667 1 Zn fxzz 54 0.131813 1 Zn dxx
148 0.121974 2 S dyy 187 0.120719 3 S dzz
Vector 91 Occ=0.000000D+00 E= 1.382926D+00
MO Center= 1.7D-02, 1.6D-01, -5.4D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.460339 1 Zn fyzz 86 -0.820620 1 Zn fyyy
78 -0.166865 1 Zn fyzz 19 0.073767 1 Zn py
16 -0.069557 1 Zn py 68 0.067895 1 Zn fyzz
76 0.055328 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.382929D+00
MO Center= 1.7D-02, 1.6D-01, -5.8D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.443925 1 Zn fyyz 89 -0.836726 1 Zn fzzz
77 -0.167810 1 Zn fyyz 20 0.079018 1 Zn pz
67 0.067497 1 Zn fyyz 17 -0.063309 1 Zn pz
79 0.054363 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.436030D+00
MO Center= 7.8D-02, 1.6D-01, 2.4D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.665459 3 S s 125 12.672280 2 S s
7 6.877118 1 Zn s 54 -6.458402 1 Zn dxx
188 -3.806637 3 S dxx 151 -3.524915 2 S dxx
191 -3.269391 3 S dyy 193 -3.245945 3 S dzz
154 -3.017845 2 S dyy 156 -3.016741 2 S dzz
Vector 94 Occ=0.000000D+00 E= 1.448288D+00
MO Center= -1.5D-01, 1.6D-01, -3.3D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.462095 2 S py 177 -1.394318 3 S py
137 -1.307824 2 S py 174 1.224406 3 S py
143 -1.192803 2 S py 180 1.121571 3 S py
134 0.650804 2 S py 171 -0.597129 3 S py
49 0.432853 1 Zn dxy 55 -0.366198 1 Zn dxy
Vector 95 Occ=0.000000D+00 E= 1.465805D+00
MO Center= -3.3D-02, 1.6D-01, -1.6D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.434347 2 S pz 178 -1.412074 3 S pz
138 -1.269817 2 S pz 175 1.262193 3 S pz
144 -1.147885 2 S pz 181 1.153312 3 S pz
172 -0.622449 3 S pz 135 0.617001 2 S pz
50 0.421791 1 Zn dxz 56 -0.365820 1 Zn dxz
Vector 96 Occ=0.000000D+00 E= 1.554474D+00
MO Center= -1.5D-01, 1.6D-01, 2.2D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.814481 1 Zn s 169 2.213550 3 S s
5 2.153434 1 Zn s 7 -2.042342 1 Zn s
24 -1.915093 1 Zn px 54 1.755495 1 Zn dxx
132 -1.699449 2 S s 142 -1.606205 2 S px
57 1.423111 1 Zn dyy 59 1.421048 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597484D+00
MO Center= 1.2D-01, 1.6D-01, -2.3D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.485766 1 Zn s 5 11.259461 1 Zn s
7 -9.492283 1 Zn s 54 8.780092 1 Zn dxx
57 7.441669 1 Zn dyy 59 7.443765 1 Zn dzz
3 6.984110 1 Zn s 48 5.950621 1 Zn dxx
51 5.183531 1 Zn dyy 53 5.180823 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.598957D+00
MO Center= -9.6D-02, 1.6D-01, 1.2D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.747198 1 Zn fxxy 140 -1.132365 2 S py
177 -1.072464 3 S py 137 0.931887 2 S py
143 0.931628 2 S py 174 0.861581 3 S py
180 0.865710 3 S py 4 -0.625647 1 Zn s
134 -0.612277 2 S py 171 -0.582635 3 S py
Vector 99 Occ=0.000000D+00 E= 1.611618D+00
MO Center= 1.8D-01, 1.6D-01, 7.1D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.715801 1 Zn fxxz 178 -1.218564 3 S pz
141 -1.028251 2 S pz 175 0.995444 3 S pz
181 0.974387 3 S pz 144 0.855674 2 S pz
138 0.839599 2 S pz 172 -0.644521 3 S pz
135 -0.573322 2 S pz 89 -0.497807 1 Zn fzzz
Vector 100 Occ=0.000000D+00 E= 1.842308D+00
MO Center= -7.5D-02, 1.6D-01, -2.4D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.090512 1 Zn dxx 48 2.913989 1 Zn dxx
162 -2.499723 3 S s 139 -2.149202 2 S px
176 2.053920 3 S px 4 2.014167 1 Zn s
125 -1.941062 2 S s 3 1.458834 1 Zn s
136 1.137197 2 S px 173 -1.086887 3 S px
Vector 101 Occ=0.000000D+00 E= 1.879949D+00
MO Center= -1.7D+00, 1.7D-01, -1.2D-12, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.796596 2 S dyz 155 -1.140240 2 S dyz
84 -0.677268 1 Zn fxyz 186 -0.614019 3 S dyz
192 0.386740 3 S dyz 58 0.091408 1 Zn dyz
Vector 102 Occ=0.000000D+00 E= 1.880331D+00
MO Center= -1.8D+00, 1.7D-01, -4.3D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.922654 2 S dyy 150 -0.901560 2 S dzz
154 -0.617307 2 S dyy 156 0.541092 2 S dzz
85 0.383505 1 Zn fxzz 83 -0.272337 1 Zn fxyy
185 -0.261872 3 S dyy 187 0.255509 3 S dzz
193 -0.180388 3 S dzz 169 -0.163624 3 S s
Vector 103 Occ=0.000000D+00 E= 1.887280D+00
MO Center= 1.7D+00, 1.5D-01, 1.4D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.804349 3 S dyz 192 -1.158309 3 S dyz
149 0.642194 2 S dyz 155 -0.416027 2 S dyz
84 0.360446 1 Zn fxyz 58 0.188272 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.888589D+00
MO Center= 1.7D+00, 1.5D-01, 2.8D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.911968 3 S dyy 187 -0.880851 3 S dzz
193 0.630511 3 S dzz 169 0.580008 3 S s
191 -0.520042 3 S dyy 24 -0.479410 1 Zn px
48 -0.448179 1 Zn dxx 139 0.444651 2 S px
85 -0.400410 1 Zn fxzz 7 -0.395308 1 Zn s
Vector 105 Occ=0.000000D+00 E= 1.962148D+00
MO Center= 2.6D-01, 1.6D-01, -2.3D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.086437 1 Zn px 169 -4.051041 3 S s
132 3.839249 2 S s 83 2.170131 1 Zn fxyy
125 2.163476 2 S s 85 2.133618 1 Zn fxzz
176 -1.740409 3 S px 15 -1.395276 1 Zn px
18 -1.046235 1 Zn px 142 0.977623 2 S px
Vector 106 Occ=0.000000D+00 E= 2.023216D+00
MO Center= -6.4D-01, 1.6D-01, -2.2D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.481405 2 S dxy 152 -1.240613 2 S dxy
81 1.075350 1 Zn fxxy 183 -1.041905 3 S dxy
189 0.901621 3 S dxy 86 -0.441264 1 Zn fyyy
88 -0.442303 1 Zn fyzz 16 0.248259 1 Zn py
19 0.230943 1 Zn py 177 -0.154853 3 S py
Vector 107 Occ=0.000000D+00 E= 2.028981D+00
MO Center= -1.7D+00, 1.7D-01, 2.0D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.785404 2 S dxz 153 -1.518133 2 S dxz
82 0.946126 1 Zn fxxz 184 -0.445601 3 S dxz
87 -0.387235 1 Zn fyyz 89 -0.388083 1 Zn fzzz
56 -0.367512 1 Zn dxz 190 0.367988 3 S dxz
50 -0.309663 1 Zn dxz 38 -0.279733 1 Zn dxz
Vector 108 Occ=0.000000D+00 E= 2.041334D+00
MO Center= 6.2D-01, 1.6D-01, 1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.549069 3 S dxy 189 -1.393729 3 S dxy
146 1.143595 2 S dxy 152 -1.028580 2 S dxy
37 -0.966518 1 Zn dxy 49 -0.918176 1 Zn dxy
31 0.890810 1 Zn dxy 55 -0.643422 1 Zn dxy
180 0.449879 3 S py 143 -0.406190 2 S py
Vector 109 Occ=0.000000D+00 E= 2.063134D+00
MO Center= 1.7D+00, 1.5D-01, -6.5D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.809118 3 S dxz 190 -1.613947 3 S dxz
38 -1.056857 1 Zn dxz 32 0.959246 1 Zn dxz
50 -0.938936 1 Zn dxz 147 0.556469 2 S dxz
153 -0.542308 2 S dxz 82 -0.513345 1 Zn fxxz
56 -0.507584 1 Zn dxz 181 0.399172 3 S pz
Vector 110 Occ=0.000000D+00 E= 2.084235D+00
MO Center= 1.8D-02, 1.6D-01, -2.2D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.678398 1 Zn dyz 34 -3.924005 1 Zn dyz
52 2.358958 1 Zn dyz 109 1.509840 1 Zn gxxyz
116 1.508782 1 Zn gyyyz 118 1.510170 1 Zn gyzzz
46 -1.369988 1 Zn dyz 58 -0.786676 1 Zn dyz
94 0.212867 1 Zn gxxyz 101 0.213410 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.084279D+00
MO Center= 1.8D-02, 1.6D-01, 2.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.347344 1 Zn dyy 41 -2.330975 1 Zn dzz
33 -1.966843 1 Zn dyy 35 1.957113 1 Zn dzz
51 1.176928 1 Zn dyy 53 -1.182090 1 Zn dzz
115 0.757630 1 Zn gyyyy 108 0.753351 1 Zn gxxyy
110 -0.756458 1 Zn gxxzz 119 -0.751810 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.160134D+00
MO Center= 3.9D-02, 1.6D-01, -3.2D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.809847 1 Zn dxy 31 -4.081795 1 Zn dxy
49 2.742746 1 Zn dxy 111 1.540996 1 Zn gxyyy
113 1.542674 1 Zn gxyzz 106 1.530458 1 Zn gxxxy
43 -1.411902 1 Zn dxy 55 -1.354600 1 Zn dxy
180 0.304587 3 S py 143 -0.298896 2 S py
Vector 113 Occ=0.000000D+00 E= 2.165251D+00
MO Center= 6.0D-02, 1.6D-01, 3.1D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.782264 1 Zn dxz 32 -4.057056 1 Zn dxz
50 2.720927 1 Zn dxz 112 1.530008 1 Zn gxyyz
114 1.531685 1 Zn gxzzz 107 1.521301 1 Zn gxxxz
44 -1.403584 1 Zn dxz 56 -1.367397 1 Zn dxz
184 0.320694 3 S dxz 181 0.316423 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.219202D+00
MO Center= -2.6D-02, 1.6D-01, 7.0D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.721705 1 Zn dxx 4 -3.707513 1 Zn s
5 -3.264131 1 Zn s 176 2.424099 3 S px
139 -2.403417 2 S px 162 -2.332437 3 S s
125 -2.215097 2 S s 36 2.151025 1 Zn dxx
35 1.840598 1 Zn dzz 33 1.821556 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.314087D+00
MO Center= 5.9D-02, 1.6D-01, 1.9D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.329814 1 Zn px 162 -2.269153 3 S s
125 2.043215 2 S s 18 1.780471 1 Zn px
85 -1.787824 1 Zn fxzz 83 -1.777846 1 Zn fxyy
176 1.581090 3 S px 139 1.281402 2 S px
188 -1.263203 3 S dxx 161 1.109950 3 S s
Vector 116 Occ=0.000000D+00 E= 2.473832D+00
MO Center= 4.5D-02, 1.6D-01, -1.8D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.430531 3 S s 125 4.165842 2 S s
54 -3.900000 1 Zn dxx 36 2.437763 1 Zn dxx
30 -2.245582 1 Zn dxx 7 -2.231471 1 Zn s
169 1.812160 3 S s 161 -1.536199 3 S s
179 -1.381888 3 S px 132 1.374581 2 S s
Vector 117 Occ=0.000000D+00 E= 3.578176D+00
MO Center= -2.0D-01, 1.6D-01, -9.5D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.509950 2 S s 124 5.470895 2 S s
161 -4.932287 3 S s 162 -4.951580 3 S s
151 -2.559732 2 S dxx 154 -2.512954 2 S dyy
156 -2.512935 2 S dzz 188 2.319180 3 S dxx
191 2.267208 3 S dyy 193 2.262857 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.692109D+00
MO Center= 1.3D-01, 1.6D-01, -2.4D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.733743 3 S s 125 8.157474 2 S s
7 5.768716 1 Zn s 161 5.284620 3 S s
124 4.973271 2 S s 54 -3.925634 1 Zn dxx
188 -3.280267 3 S dxx 191 -3.117244 3 S dyy
193 -3.112780 3 S dzz 151 -3.090914 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.736657D+00
MO Center= 1.7D-02, 1.6D-01, 4.0D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.465418 1 Zn fxxy 76 1.413139 1 Zn fyyy
78 1.408539 1 Zn fyzz 13 -1.218685 1 Zn py
86 -0.937085 1 Zn fyyy 88 -0.935169 1 Zn fyzz
81 -0.923829 1 Zn fxxy 16 0.543854 1 Zn py
25 -0.510095 1 Zn py 22 -0.398869 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.739803D+00
MO Center= 1.7D-02, 1.6D-01, -3.5D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.465081 1 Zn fxxz 77 1.414890 1 Zn fyyz
79 1.410284 1 Zn fzzz 14 -1.217804 1 Zn pz
87 -0.938403 1 Zn fyyz 89 -0.936477 1 Zn fzzz
82 -0.925047 1 Zn fxxz 17 0.544331 1 Zn pz
26 -0.510007 1 Zn pz 23 -0.398274 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940626D+00
MO Center= 5.9D-02, 1.6D-01, 4.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.358979 1 Zn px 132 1.692878 2 S s
162 -1.647890 3 S s 169 -1.640152 3 S s
161 -1.590293 3 S s 73 -1.519738 1 Zn fxyy
75 -1.511310 1 Zn fxzz 70 -1.240882 1 Zn fxxx
124 1.238684 2 S s 125 1.239607 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192773D+00
MO Center= 9.6D-03, 1.6D-01, -1.4D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.476824 1 Zn s 3 14.641440 1 Zn s
48 11.370319 1 Zn dxx 51 11.008874 1 Zn dyy
53 11.008620 1 Zn dzz 6 -10.599824 1 Zn s
5 9.306462 1 Zn s 7 -6.327415 1 Zn s
54 6.209934 1 Zn dxx 57 6.139255 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665319D+00
MO Center= 1.7D-02, 1.6D-01, 5.0D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836243 1 Zn fyyz 87 -1.564349 1 Zn fyyz
79 -0.943941 1 Zn fzzz 89 0.525015 1 Zn fzzz
67 0.158603 1 Zn fyyz 69 -0.052947 1 Zn fzzz
20 -0.038669 1 Zn pz 17 0.034102 1 Zn pz
Vector 124 Occ=0.000000D+00 E= 4.665319D+00
MO Center= 1.7D-02, 1.6D-01, 4.9D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.834642 1 Zn fyzz 88 -1.563109 1 Zn fyzz
76 -0.945541 1 Zn fyyy 86 0.526255 1 Zn fyyy
68 0.158626 1 Zn fyzz 66 -0.052924 1 Zn fyyy
19 -0.038839 1 Zn py 16 0.034696 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.675356D+00
MO Center= 1.7D-02, 1.6D-01, 2.5D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635298 1 Zn fxyz 84 -2.583007 1 Zn fxyz
64 0.259641 1 Zn fxyz 192 0.083117 3 S dyz
155 -0.074324 2 S dyz 186 -0.044177 3 S dyz
149 0.040875 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675365D+00
MO Center= 1.7D-02, 1.6D-01, 6.0D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.319653 1 Zn fxyy 75 -2.315619 1 Zn fxzz
83 -1.295581 1 Zn fxyy 85 1.287433 1 Zn fxzz
63 0.129852 1 Zn fxyy 65 -0.129789 1 Zn fxzz
191 0.044126 3 S dyy 193 -0.039004 3 S dzz
154 -0.038486 2 S dyy 156 0.035851 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790543D+00
MO Center= 1.8D-02, 1.6D-01, -9.5D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.968956 1 Zn fxxy 81 -1.802096 1 Zn fxxy
78 -0.770055 1 Zn fyzz 76 -0.758234 1 Zn fyyy
88 0.561561 1 Zn fyzz 86 0.554994 1 Zn fyyy
189 -0.278584 3 S dxy 152 0.256378 2 S dxy
61 0.169465 1 Zn fxxy 177 0.140752 3 S py
Vector 128 Occ=0.000000D+00 E= 4.793577D+00
MO Center= 1.9D-02, 1.6D-01, 9.5D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.969110 1 Zn fxxz 82 -1.803261 1 Zn fxxz
79 -0.764107 1 Zn fzzz 77 -0.752648 1 Zn fyyz
89 0.558739 1 Zn fzzz 87 0.552377 1 Zn fyyz
190 -0.279984 3 S dxz 153 0.256260 2 S dxz
62 0.169523 1 Zn fxxz 178 0.141890 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092459D+00
MO Center= 1.6D-02, 1.6D-01, 5.9D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.977667 1 Zn fxyy 85 1.985058 1 Zn fxzz
75 -1.717859 1 Zn fxzz 73 -1.705008 1 Zn fxyy
70 1.469964 1 Zn fxxx 15 -1.189890 1 Zn px
24 1.181354 1 Zn px 169 -1.079741 3 S s
162 1.068345 3 S s 132 0.912118 2 S s
Vector 130 Occ=0.000000D+00 E= 5.992984D+00
MO Center= 1.8D-02, 1.6D-01, -6.5D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.289767 1 Zn dyz 40 -3.932306 1 Zn dyz
109 -3.377522 1 Zn gxxyz 116 -3.392699 1 Zn gyyyz
118 -3.388724 1 Zn gyzzz 46 1.671720 1 Zn dyz
52 -1.348070 1 Zn dyz 58 0.400147 1 Zn dyz
94 -0.064923 1 Zn gxxyz 103 -0.062749 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.992996D+00
MO Center= 1.8D-02, 1.6D-01, -3.6D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.650315 1 Zn dyy 35 -2.639442 1 Zn dzz
39 -1.978171 1 Zn dyy 41 1.954134 1 Zn dzz
115 -1.704821 1 Zn gyyyy 108 -1.694387 1 Zn gxxyy
110 1.683100 1 Zn gxxzz 119 1.685878 1 Zn gzzzz
45 0.843792 1 Zn dyy 47 -0.827925 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051120D+00
MO Center= 1.6D-02, 1.6D-01, -4.3D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519209 1 Zn dxy 37 -4.160895 1 Zn dxy
111 -3.509173 1 Zn gxyyy 113 -3.504045 1 Zn gxyzz
106 -3.414449 1 Zn gxxxy 43 1.752810 1 Zn dxy
49 -1.619969 1 Zn dxy 55 0.663227 1 Zn dxy
180 -0.110823 3 S py 143 0.108550 2 S py
Vector 133 Occ=0.000000D+00 E= 6.054338D+00
MO Center= 1.6D-02, 1.6D-01, 4.2D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.520374 1 Zn dxz 38 -4.162062 1 Zn dxz
112 -3.511391 1 Zn gxyyz 114 -3.506259 1 Zn gxzzz
107 -3.415634 1 Zn gxxxz 44 1.753275 1 Zn dxz
50 -1.620729 1 Zn dxz 56 0.663468 1 Zn dxz
181 -0.110814 3 S pz 144 0.108653 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213405D+00
MO Center= 1.9D-02, 1.6D-01, -2.6D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.596091 1 Zn dxx 36 -2.869648 1 Zn dxx
54 2.280738 1 Zn dxx 162 -2.188614 3 S s
105 -2.104782 1 Zn gxxxx 117 2.107107 1 Zn gyyzz
125 -1.905844 2 S s 35 -1.806455 1 Zn dzz
33 -1.787495 1 Zn dyy 48 -1.519395 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082400D+00
MO Center= 1.7D-02, 1.6D-01, -4.7D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.910288 1 Zn gyyzz 115 -0.851795 1 Zn gyyyy
102 -0.713387 1 Zn gyyzz 119 -0.693486 1 Zn gzzzz
108 0.551092 1 Zn gxxyy 4 -0.460813 1 Zn s
110 -0.415041 1 Zn gxxzz 48 -0.170490 1 Zn dxx
51 -0.166855 1 Zn dyy 53 -0.167504 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082425D+00
MO Center= 1.7D-02, 1.6D-01, -5.0D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.387096 1 Zn gyyyz 118 -3.067575 1 Zn gyzzz
109 -0.975005 1 Zn gxxyz 101 -0.521614 1 Zn gyyyz
103 0.471459 1 Zn gyzzz 94 0.149606 1 Zn gxxyz
112 0.049747 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084418D+00
MO Center= 1.7D-02, 1.6D-01, -1.1D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.736129 1 Zn gxyzz 111 -2.454362 1 Zn gxyyy
98 -1.035184 1 Zn gxyzz 96 0.378889 1 Zn gxyyy
106 0.223508 1 Zn gxxxy 91 -0.033028 1 Zn gxxxy
117 -0.028857 1 Zn gyyzz 108 -0.026365 1 Zn gxxyy
Vector 138 Occ=0.000000D+00 E= 7.084425D+00
MO Center= 1.7D-02, 1.6D-01, -7.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.027494 1 Zn gxyyz 114 -2.168454 1 Zn gxzzz
97 -1.082361 1 Zn gxyyz 99 0.332551 1 Zn gxzzz
107 -0.186703 1 Zn gxxxz 109 0.046385 1 Zn gxxyz
92 0.027546 1 Zn gxxxz 116 -0.027332 1 Zn gyyyz
Vector 139 Occ=0.000000D+00 E= 7.085043D+00
MO Center= 1.8D-02, 1.6D-01, 3.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.695432 1 Zn gxxyy 110 -3.628753 1 Zn gxxzz
119 0.702973 1 Zn gzzzz 117 -0.659178 1 Zn gyyzz
93 -0.575834 1 Zn gxxyy 95 0.550290 1 Zn gxxzz
115 -0.512096 1 Zn gyyyy 104 -0.111831 1 Zn gzzzz
102 0.095052 1 Zn gyyzz 100 0.076141 1 Zn gyyyy
Vector 140 Occ=0.000000D+00 E= 7.085063D+00
MO Center= 1.8D-02, 1.6D-01, 4.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.323835 1 Zn gxxyz 118 -1.644003 1 Zn gyzzz
94 -1.126070 1 Zn gxxyz 116 -0.786029 1 Zn gyyyz
103 0.253943 1 Zn gyzzz 101 0.121983 1 Zn gyyyz
112 -0.058289 1 Zn gxyyz 107 0.032058 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.095811D+00
MO Center= 1.8D-02, 1.6D-01, 8.3D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548154 1 Zn gxxxy 113 -2.963554 1 Zn gxyzz
111 -2.388344 1 Zn gxyyy 91 -0.528814 1 Zn gxxxy
98 0.470515 1 Zn gxyzz 96 0.382091 1 Zn gxyyy
31 -0.145279 1 Zn dxy 37 0.123213 1 Zn dxy
49 0.092317 1 Zn dxy 189 0.083947 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098087D+00
MO Center= 1.8D-02, 1.6D-01, -7.8D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549900 1 Zn gxxxz 114 -2.654530 1 Zn gxzzz
112 -2.174587 1 Zn gxyyz 92 -0.529136 1 Zn gxxxz
99 0.422813 1 Zn gxzzz 97 0.349048 1 Zn gxyyz
32 -0.144489 1 Zn dxz 38 0.122764 1 Zn dxz
50 0.092291 1 Zn dxz 190 0.084323 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178688D+00
MO Center= 1.7D-02, 1.6D-01, -6.9D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.870454 1 Zn gxxzz 108 2.760030 1 Zn gxxyy
105 -1.511297 1 Zn gxxxx 117 -0.978975 1 Zn gyyzz
3 0.744990 1 Zn s 48 -0.668816 1 Zn dxx
4 0.645493 1 Zn s 5 0.644967 1 Zn s
95 -0.608805 1 Zn gxxzz 93 -0.591933 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045248D+00
MO Center= 1.8D-02, 1.6D-01, -1.3D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.384238 1 Zn s 3 27.334524 1 Zn s
6 -24.372162 1 Zn s 48 20.214183 1 Zn dxx
51 19.800396 1 Zn dyy 53 19.799911 1 Zn dzz
108 -17.454334 1 Zn gxxyy 110 -17.455835 1 Zn gxxzz
117 -17.449140 1 Zn gyyzz 39 -11.917561 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.202401D+01
MO Center= -9.0D-01, 1.6D-01, -2.4D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.310505 2 S s 125 3.224222 2 S s
161 -2.824632 3 S s 122 -2.670314 2 S s
145 -2.035946 2 S dxx 148 -2.027087 2 S dyy
150 -2.026744 2 S dzz 159 1.735302 3 S s
162 -1.689630 3 S s 154 -1.508715 2 S dyy
Vector 146 Occ=0.000000D+00 E= 1.208654D+01
MO Center= 8.8D-01, 1.5D-01, -1.9D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.389690 3 S s 161 4.239345 3 S s
125 3.247813 2 S s 124 2.739301 2 S s
159 -2.670269 3 S s 7 2.236348 1 Zn s
182 -2.086426 3 S dxx 185 -2.081236 3 S dyy
187 -2.082751 3 S dzz 122 -1.734774 2 S s
Vector 147 Occ=0.000000D+00 E= 1.542231D+01
MO Center= 1.7D-02, 1.6D-01, 1.4D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.530615 1 Zn gxxyy 115 1.515222 1 Zn gyyyy
119 -1.461559 1 Zn gzzzz 110 -1.445204 1 Zn gxxzz
39 1.354314 1 Zn dyy 41 -1.320314 1 Zn dzz
95 0.935386 1 Zn gxxzz 104 0.927633 1 Zn gzzzz
100 -0.922967 1 Zn gyyyy 93 -0.912266 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542232D+01
MO Center= 1.7D-02, 1.6D-01, 6.9D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.975894 1 Zn gxxyz 116 2.977084 1 Zn gyyyz
118 2.976626 1 Zn gyzzz 40 2.674690 1 Zn dyz
94 -1.847702 1 Zn gxxyz 101 -1.851278 1 Zn gyyyz
103 -1.850013 1 Zn gyzzz 34 -1.482615 1 Zn dyz
52 0.677143 1 Zn dyz 46 0.423854 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546406D+01
MO Center= -1.4D-01, 1.6D-01, 5.5D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.906557 1 Zn py 22 6.741774 1 Zn py
71 -5.484356 1 Zn fxxy 76 -5.466851 1 Zn fyyy
78 -5.465516 1 Zn fyzz 16 4.083374 1 Zn py
81 -3.575281 1 Zn fxxy 86 -3.582048 1 Zn fyyy
88 -3.582592 1 Zn fyzz 19 2.832483 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546613D+01
MO Center= -1.5D-01, 1.6D-01, -5.8D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.252634 1 Zn pz 23 7.036930 1 Zn pz
72 -5.725781 1 Zn fxxz 77 -5.706548 1 Zn fyyz
79 -5.705177 1 Zn fzzz 17 4.262133 1 Zn pz
82 -3.731367 1 Zn fxxz 87 -3.738723 1 Zn fyyz
89 -3.739286 1 Zn fzzz 20 2.956531 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.546768D+01
MO Center= 1.8D-01, 1.6D-01, 5.5D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.082796 1 Zn py 22 10.303110 1 Zn py
71 -8.391616 1 Zn fxxy 76 -8.352159 1 Zn fyyy
78 -8.349794 1 Zn fyzz 16 6.238940 1 Zn py
81 -5.463231 1 Zn fxxy 86 -5.473811 1 Zn fyyy
88 -5.474762 1 Zn fyzz 19 4.327873 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547020D+01
MO Center= 1.8D-01, 1.6D-01, -6.4D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.848709 1 Zn pz 23 10.103537 1 Zn pz
72 -8.230500 1 Zn fxxz 77 -8.191198 1 Zn fyyz
79 -8.188903 1 Zn fzzz 17 6.118025 1 Zn pz
82 -5.356786 1 Zn fxxz 87 -5.367424 1 Zn fyyz
89 -5.368355 1 Zn fzzz 20 4.244070 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556928D+01
MO Center= -3.6D-02, 1.6D-01, -3.0D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.047930 1 Zn px 21 12.067537 1 Zn px
73 -9.965002 1 Zn fxyy 75 -9.949306 1 Zn fxzz
70 -9.664185 1 Zn fxxx 15 7.192544 1 Zn px
80 -6.316711 1 Zn fxxx 83 -6.216037 1 Zn fxyy
85 -6.222497 1 Zn fxzz 18 4.890217 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558494D+01
MO Center= 4.3D-02, 1.6D-01, -1.2D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.238920 1 Zn gyyzz 48 -1.621205 1 Zn dxx
119 1.626729 1 Zn gzzzz 115 1.612308 1 Zn gyyyy
6 1.542875 1 Zn s 12 1.403162 1 Zn px
36 -1.390122 1 Zn dxx 41 1.382693 1 Zn dzz
39 1.369864 1 Zn dyy 35 -1.274611 1 Zn dzz
Vector 155 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, -4.1D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.609983 1 Zn fyyz 77 -1.490491 1 Zn fyyz
69 -0.866787 1 Zn fzzz 87 0.623618 1 Zn fyyz
79 0.512834 1 Zn fzzz 89 -0.197368 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, -3.5D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.605123 1 Zn fyzz 78 -1.514935 1 Zn fyzz
66 -0.871646 1 Zn fyyy 88 0.605466 1 Zn fyzz
76 0.488390 1 Zn fyyy 86 -0.215520 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.8D-02, 1.6D-01, -5.1D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.137971 1 Zn fxyy 65 -2.120468 1 Zn fxzz
75 1.299890 1 Zn fxzz 73 -1.158970 1 Zn fxyy
83 0.557726 1 Zn fxyy 85 -0.457212 1 Zn fxzz
12 -0.106741 1 Zn px 21 -0.090462 1 Zn px
70 0.076067 1 Zn fxxx 15 -0.056116 1 Zn px
Vector 158 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.8D-02, 1.6D-01, -2.8D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258585 1 Zn fxyz 74 -2.458942 1 Zn fxyz
84 1.014970 1 Zn fxyz 192 -0.026417 3 S dyz
Vector 159 Occ=0.000000D+00 E= 1.564530D+01
MO Center= 4.3D-02, 1.6D-01, -5.5D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.712489 1 Zn gxxyy 110 7.727932 1 Zn gxxzz
117 7.272385 1 Zn gyyzz 6 7.119419 1 Zn s
4 -4.771175 1 Zn s 30 -4.107286 1 Zn dxx
105 4.088972 1 Zn gxxxx 33 -3.791881 1 Zn dyy
35 -3.800143 1 Zn dzz 51 -3.700826 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566905D+01
MO Center= 1.6D-02, 1.6D-01, 1.1D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.707011 1 Zn fxxy 71 -1.357844 1 Zn fxxy
81 0.867042 1 Zn fxxy 68 -0.668212 1 Zn fyzz
66 -0.659300 1 Zn fyyy 78 0.649209 1 Zn fyzz
76 0.644031 1 Zn fyyy 13 -0.337068 1 Zn py
22 -0.308763 1 Zn py 16 -0.155377 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.567114D+01
MO Center= 1.6D-02, 1.6D-01, -1.1D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707655 1 Zn fxxz 72 -1.348246 1 Zn fxxz
82 0.873668 1 Zn fxxz 69 -0.663170 1 Zn fzzz
67 -0.654629 1 Zn fyyz 79 0.656409 1 Zn fzzz
77 0.651446 1 Zn fyyz 14 -0.351202 1 Zn pz
23 -0.320854 1 Zn pz 17 -0.162743 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.584039D+01
MO Center= 1.8D-02, 1.6D-01, 9.2D-12, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.998144 1 Zn px 70 -2.689716 1 Zn fxxx
21 2.342724 1 Zn px 83 -2.045936 1 Zn fxyy
85 -2.050442 1 Zn fxzz 15 1.888900 1 Zn px
65 -1.734102 1 Zn fxzz 63 -1.715438 1 Zn fxyy
18 1.294167 1 Zn px 60 0.989263 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.703158D+01
MO Center= -1.0D+00, 1.6D-01, -1.9D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.173487 2 S py 127 -1.032702 2 S py
137 -0.811462 2 S py 167 -0.719477 3 S py
164 0.633519 3 S py 140 0.502023 2 S py
174 0.494634 3 S py 143 -0.343800 2 S py
177 -0.302101 3 S py 134 0.198488 2 S py
Vector 164 Occ=0.000000D+00 E= 1.703513D+01
MO Center= -1.8D+00, 1.7D-01, 1.4D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.310554 2 S pz 128 -1.152851 2 S pz
138 -0.907483 2 S pz 141 0.564054 2 S pz
168 -0.422032 3 S pz 144 -0.392659 2 S pz
165 0.372045 3 S pz 175 0.288075 3 S pz
135 0.235571 2 S pz 178 -0.171521 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.705710D+01
MO Center= 9.9D-01, 1.5D-01, 1.0D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.174719 3 S py 164 -1.032413 3 S py
174 -0.817181 3 S py 130 0.720751 2 S py
127 -0.633095 2 S py 177 0.517358 3 S py
137 -0.504070 2 S py 180 -0.376971 3 S py
140 0.322749 2 S py 171 0.252512 3 S py
Vector 166 Occ=0.000000D+00 E= 1.707403D+01
MO Center= 1.8D+00, 1.5D-01, -4.6D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.311405 3 S pz 165 -1.152735 3 S pz
175 -0.911490 3 S pz 178 0.574112 3 S pz
131 0.423588 2 S pz 181 -0.412335 3 S pz
128 -0.371556 2 S pz 138 -0.298379 2 S pz
172 0.267785 3 S pz 141 0.195188 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.725403D+01
MO Center= -5.0D-01, 1.6D-01, 1.3D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.098470 2 S px 24 1.049228 1 Zn px
169 -1.005505 3 S s 126 0.950009 2 S px
12 -0.889865 1 Zn px 166 -0.870500 3 S px
132 0.858867 2 S s 136 0.849302 2 S px
163 0.754370 3 S px 139 -0.713406 2 S px
Vector 168 Occ=0.000000D+00 E= 1.744251D+01
MO Center= 4.9D-01, 1.6D-01, -1.3D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.562809 3 S s 125 1.438249 2 S s
166 -1.112062 3 S px 54 -0.989931 1 Zn dxx
176 -0.962811 3 S px 163 0.951004 3 S px
173 0.919946 3 S px 129 0.884108 2 S px
139 0.786492 2 S px 126 -0.754516 2 S px
Vector 169 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, -9.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.748055 1 Zn gyyzz 117 -3.113125 1 Zn gyyzz
100 -0.988634 1 Zn gyyyy 104 -0.924973 1 Zn gzzzz
115 0.545428 1 Zn gyyyy 119 0.511164 1 Zn gzzzz
93 0.196562 1 Zn gxxyy 95 -0.187519 1 Zn gxxzz
110 0.117390 1 Zn gxxzz 108 -0.091974 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, -9.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.894278 1 Zn gyyyz 103 -3.767441 1 Zn gyzzz
116 -2.119008 1 Zn gyyyz 118 2.050741 1 Zn gyzzz
94 -0.382629 1 Zn gxxyz 109 0.208573 1 Zn gxxyz
97 0.052713 1 Zn gxyyz 112 -0.028686 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.935024D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.932736 1 Zn gxyzz 113 -4.318281 1 Zn gxyzz
96 -2.892612 1 Zn gxyyy 111 1.573138 1 Zn gxyyy
91 0.249991 1 Zn gxxxy 106 -0.137522 1 Zn gxxxy
93 -0.040095 1 Zn gxxyy 95 0.033481 1 Zn gxxzz
102 -0.033573 1 Zn gyyzz
Vector 172 Occ=0.000000D+00 E= 1.935024D+01
MO Center= 1.7D-02, 1.6D-01, -1.0D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.276778 1 Zn gxyyz 112 -4.503483 1 Zn gxyyz
99 -2.555134 1 Zn gxzzz 114 1.391509 1 Zn gxzzz
92 -0.205238 1 Zn gxxxz 107 0.112946 1 Zn gxxxz
94 0.072772 1 Zn gxxyz 109 -0.039613 1 Zn gxxyz
101 -0.035058 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935145D+01
MO Center= 1.7D-02, 1.6D-01, -5.6D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.412600 1 Zn gxxyy 95 -4.273820 1 Zn gxxzz
108 -2.403279 1 Zn gxxyy 110 2.324766 1 Zn gxxzz
104 0.756879 1 Zn gzzzz 100 -0.689987 1 Zn gyyyy
119 -0.412850 1 Zn gzzzz 115 0.373980 1 Zn gyyyy
102 -0.271981 1 Zn gyyzz 117 0.145592 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935147D+01
MO Center= 1.7D-02, 1.6D-01, -3.5D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.687920 1 Zn gxxyz 109 -4.728863 1 Zn gxxyz
103 -1.615901 1 Zn gyzzz 101 -1.278330 1 Zn gyyyz
118 0.878843 1 Zn gyzzz 116 0.695091 1 Zn gyyyz
97 -0.091159 1 Zn gxyyz 112 0.049609 1 Zn gxyyz
92 0.038751 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935834D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.098928 1 Zn gxxxy 98 -3.557790 1 Zn gxyzz
96 -2.897494 1 Zn gxyyy 106 -2.250512 1 Zn gxxxy
113 1.923423 1 Zn gxyzz 111 1.564008 1 Zn gxyyy
93 -0.093690 1 Zn gxxyy 108 0.050822 1 Zn gxxyy
37 -0.037328 1 Zn dxy 189 -0.035099 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.936012D+01
MO Center= 1.7D-02, 1.6D-01, 1.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.101754 1 Zn gxxxz 99 -3.200319 1 Zn gxzzz
97 -2.658259 1 Zn gxyyz 107 -2.251977 1 Zn gxxxz
114 1.729042 1 Zn gxzzz 112 1.433972 1 Zn gxyyz
94 -0.078784 1 Zn gxxyz 109 0.043027 1 Zn gxxyz
38 -0.037288 1 Zn dxz 190 -0.035164 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941195D+01
MO Center= 1.7D-02, 1.6D-01, -4.5D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.936834 1 Zn gxxzz 93 3.778745 1 Zn gxxyy
110 -2.205333 1 Zn gxxzz 108 -2.119206 1 Zn gxxyy
90 -1.323938 1 Zn gxxxx 102 -0.990195 1 Zn gyyzz
105 0.755019 1 Zn gxxxx 104 -0.509141 1 Zn gzzzz
48 0.497341 1 Zn dxx 100 -0.482864 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488828D+01
MO Center= 1.7D-02, 1.6D-01, -4.3D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073096 1 Zn py 71 -4.078253 1 Zn fxxy
76 -4.082819 1 Zn fyyy 78 -4.082832 1 Zn fyzz
61 -3.744934 1 Zn fxxy 66 -3.743183 1 Zn fyyy
68 -3.743204 1 Zn fyzz 22 2.948054 1 Zn py
10 1.761049 1 Zn py 16 1.751353 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.489006D+01
MO Center= 1.7D-02, 1.6D-01, 4.6D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073528 1 Zn pz 72 -4.078535 1 Zn fxxz
77 -4.083117 1 Zn fyyz 79 -4.083086 1 Zn fzzz
62 -3.744982 1 Zn fxxz 67 -3.743212 1 Zn fyyz
69 -3.743248 1 Zn fzzz 23 2.948366 1 Zn pz
11 1.761090 1 Zn pz 17 1.751544 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502977D+01
MO Center= 1.8D-02, 1.6D-01, 1.1D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.259864 1 Zn px 70 -4.232855 1 Zn fxxx
73 -4.185422 1 Zn fxyy 75 -4.185409 1 Zn fxzz
60 -3.752612 1 Zn fxxx 63 -3.768022 1 Zn fxyy
65 -3.768067 1 Zn fxzz 21 3.084979 1 Zn px
15 1.865316 1 Zn px 9 1.775688 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134648D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.347302 1 Zn dyy 47 -11.243460 1 Zn dzz
33 -8.634504 1 Zn dyy 35 8.549798 1 Zn dzz
95 -7.325703 1 Zn gxxzz 100 7.330967 1 Zn gyyyy
93 7.267291 1 Zn gxxyy 104 -7.262199 1 Zn gzzzz
110 -5.418721 1 Zn gxxzz 115 5.426125 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134649D+01
MO Center= 1.7D-02, 1.6D-01, -1.2D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591444 1 Zn dyz 34 -17.184821 1 Zn dyz
94 14.593435 1 Zn gxxyz 101 14.593592 1 Zn gyyyz
103 14.593621 1 Zn gyzzz 109 10.799005 1 Zn gxxyz
116 10.798890 1 Zn gyyyz 118 10.798867 1 Zn gyzzz
40 -9.562470 1 Zn dyz 52 0.297482 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136528D+01
MO Center= 1.7D-02, 1.6D-01, -5.6D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581892 1 Zn dxy 31 -17.237871 1 Zn dxy
91 14.593012 1 Zn gxxxy 96 14.595905 1 Zn gxyyy
98 14.595916 1 Zn gxyzz 106 10.828412 1 Zn gxxxy
111 10.824431 1 Zn gxyyy 113 10.824418 1 Zn gxyzz
37 -9.515986 1 Zn dxy 49 0.348066 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136705D+01
MO Center= 1.7D-02, 1.6D-01, 5.4D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582556 1 Zn dxz 32 -17.238381 1 Zn dxz
92 14.593443 1 Zn gxxxz 97 14.596355 1 Zn gxyyz
99 14.596366 1 Zn gxzzz 107 10.828724 1 Zn gxxxz
112 10.824733 1 Zn gxyyz 114 10.824720 1 Zn gxzzz
38 -9.516287 1 Zn dxz 50 0.348071 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140571D+01
MO Center= 1.7D-02, 1.6D-01, -1.4D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027287 1 Zn dxx 30 -10.009425 1 Zn dxx
102 -8.470078 1 Zn gyyzz 90 8.406243 1 Zn gxxxx
47 -6.591426 1 Zn dzz 45 -6.415649 1 Zn dyy
117 -6.348109 1 Zn gyyzz 105 6.268061 1 Zn gxxxx
36 -5.434307 1 Zn dxx 35 5.119154 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674085D+01
MO Center= 1.7D-02, 1.6D-01, -1.0D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978304 1 Zn gxxyy 110 27.979952 1 Zn gxxzz
117 27.973036 1 Zn gyyzz 30 -21.148967 1 Zn dxx
33 -21.147675 1 Zn dyy 35 -21.150282 1 Zn dzz
93 20.627853 1 Zn gxxyy 95 20.630057 1 Zn gxxzz
102 20.624343 1 Zn gyyzz 6 17.223789 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430589D+01
MO Center= 1.7D-02, 1.6D-01, -6.3D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955793 1 Zn s 30 -26.473071 1 Zn dxx
33 -26.403901 1 Zn dyy 35 -26.403827 1 Zn dzz
108 25.679061 1 Zn gxxyy 110 25.679016 1 Zn gxxzz
117 25.651757 1 Zn gyyzz 3 20.813570 1 Zn s
6 20.207014 1 Zn s 5 -15.779085 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942705D+02
MO Center= -1.2D+00, 1.6D-01, 4.0D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.713338 2 S s 122 -1.527094 2 S s
120 -1.365375 2 S s 124 1.028065 2 S s
158 -0.930019 3 S s 159 0.828139 3 S s
125 0.809853 2 S s 123 0.753194 2 S s
157 0.741254 3 S s 161 -0.566567 3 S s
Vector 189 Occ=0.000000D+00 E= 1.943398D+02
MO Center= 1.2D+00, 1.5D-01, -4.6D-16, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.713756 3 S s 159 -1.529384 3 S s
157 -1.365471 3 S s 162 1.052207 3 S s
161 1.013485 3 S s 121 0.930617 2 S s
122 -0.831268 2 S s 120 -0.741376 2 S s
160 0.741257 3 S s 125 0.696897 2 S s
Line search:
step= 1.00 grad=-5.9D-07 hess= 4.0D-07 energy= -2575.577854 mode=accept
new step= 1.00 predicted energy= -2575.577854
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Zn 30.0000 0.01711001 0.15856506 0.00000000
2 S 16.0000 -2.21614546 0.16762393 0.00000000
3 S 16.0000 2.19903545 0.14800456 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 260.8308860521
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4526652872 18.5325572158 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.54D-06 2.51D-06 2.51D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5778544711 1.57D-04 5.48D-05 66723.5
Total DFT energy = -2575.577854471150
One electron energy = -4088.040133402249
Coulomb energy = 1373.913391472946
Exchange-Corr. energy = -122.281998593957
Nuclear repulsion energy = 260.830886052110
Numeric. integr. density = 60.999999956557
Total iterative time = 13.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475182D+02
MO Center= 1.7D-02, 1.6D-01, 2.3D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914752D+01
MO Center= -2.2D+00, 1.7D-01, -5.5D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654166 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910379D+01
MO Center= 2.2D+00, 1.5D-01, -4.2D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654161 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246622D+01
MO Center= 1.7D-02, 1.6D-01, 2.6D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986446 1 Zn s 3 -0.045041 1 Zn s
4 0.033503 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744369D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998884 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744350D+01
MO Center= 1.7D-02, 1.6D-01, 1.1D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998892 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744202D+01
MO Center= 1.7D-02, 1.6D-01, 4.5D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998861 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.227785D+00
MO Center= -2.2D+00, 1.7D-01, -1.9D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588993 2 S s 122 0.522344 2 S s
121 -0.320713 2 S s 120 -0.119651 2 S s
124 0.026782 2 S s
Vector 9 Occ=1.000000D+00 E=-8.185287D+00
MO Center= 2.2D+00, 1.5D-01, -3.0D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590234 3 S s 159 0.521364 3 S s
158 -0.320583 3 S s 157 -0.119614 3 S s
161 0.026773 3 S s
Vector 10 Occ=1.000000D+00 E=-6.196628D+00
MO Center= -2.2D+00, 1.7D-01, 4.8D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.706898 2 S py 127 0.378459 2 S py
137 0.059699 2 S py
Vector 11 Occ=1.000000D+00 E=-6.190137D+00
MO Center= -2.2D+00, 1.7D-01, 2.5D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707053 2 S pz 128 0.378568 2 S pz
138 0.059196 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.182728D+00
MO Center= -2.2D+00, 1.7D-01, -1.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707027 2 S px 126 0.378463 2 S px
136 0.060145 2 S px
Vector 13 Occ=1.000000D+00 E=-6.145806D+00
MO Center= 2.2D+00, 1.5D-01, 1.4D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707386 3 S pz 165 0.378399 3 S pz
175 0.058861 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.143804D+00
MO Center= 2.2D+00, 1.5D-01, -1.5D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707211 3 S px 163 0.378177 3 S px
173 0.060481 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141796D+00
MO Center= 2.2D+00, 1.5D-01, 8.2D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707911 3 S py 164 0.377513 3 S py
174 0.059434 3 S py
Vector 16 Occ=1.000000D+00 E=-5.099879D+00
MO Center= 1.6D-02, 1.6D-01, 4.7D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622059 1 Zn s 4 0.315081 1 Zn s
5 -0.146020 1 Zn s 30 0.145887 1 Zn dxx
33 0.145996 1 Zn dyy 35 0.145762 1 Zn dzz
6 0.087488 1 Zn s 48 0.069405 1 Zn dxx
51 0.069111 1 Zn dyy 53 0.069113 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.491291D+00
MO Center= 1.7D-02, 1.6D-01, -1.8D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984766 1 Zn py 19 -0.026560 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.490552D+00
MO Center= 1.7D-02, 1.6D-01, 1.7D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984897 1 Zn pz 20 -0.026607 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.488930D+00
MO Center= 1.8D-02, 1.6D-01, 3.0D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985635 1 Zn px 18 -0.028104 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.707823D-01
MO Center= -2.0D+00, 1.7D-01, -2.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714380 2 S s 123 -0.361435 2 S s
125 0.277047 2 S s 122 -0.220551 2 S s
30 0.136360 1 Zn dxx 121 0.102399 2 S s
154 0.063878 2 S dyy 33 -0.061130 1 Zn dyy
35 -0.061418 1 Zn dzz 139 0.056216 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947078D-01
MO Center= 1.8D+00, 1.5D-01, 1.2D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658192 3 S s 160 -0.341187 3 S s
162 0.296669 3 S s 159 -0.214071 3 S s
30 0.209661 1 Zn dxx 33 -0.101453 1 Zn dyy
124 -0.100743 2 S s 158 0.098781 3 S s
35 -0.098186 1 Zn dzz 188 0.069262 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715672D-01
MO Center= 1.3D-02, 1.6D-01, -1.2D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631390 1 Zn dxz 50 0.221752 1 Zn dxz
141 -0.042646 2 S pz 178 0.034309 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708244D-01
MO Center= 6.2D-03, 1.6D-01, 1.7D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631340 1 Zn dxy 49 0.224344 1 Zn dxy
140 -0.047868 2 S py 43 0.033790 1 Zn dxy
177 0.025427 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689521D-01
MO Center= 1.9D-02, 1.6D-01, -1.8D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884712 1 Zn dyy 35 -0.758592 1 Zn dzz
30 -0.120120 1 Zn dxx 51 0.111248 1 Zn dyy
53 -0.091277 1 Zn dzz 161 0.028207 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688587D-01
MO Center= 1.7D-02, 1.6D-01, 1.4D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658888 1 Zn dyz 52 0.204351 1 Zn dyz
46 0.035395 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641135D-01
MO Center= 1.0D-01, 1.6D-01, 1.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872928 1 Zn dxx 35 -0.565755 1 Zn dzz
33 -0.339130 1 Zn dyy 161 -0.197564 3 S s
124 -0.123945 2 S s 48 0.103827 1 Zn dxx
160 0.096429 3 S s 53 -0.084942 1 Zn dzz
139 0.082618 2 S px 159 0.062310 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842255D-01
MO Center= -1.2D+00, 1.6D-01, 9.1D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437722 2 S px 4 -0.337244 1 Zn s
136 0.217293 2 S px 125 -0.193345 2 S s
3 -0.163988 1 Zn s 35 0.162318 1 Zn dzz
33 0.153392 1 Zn dyy 129 -0.150985 2 S px
176 -0.144875 3 S px 162 -0.141923 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616575D-01
MO Center= -2.1D+00, 1.7D-01, -1.6D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631335 2 S py 137 0.304816 2 S py
143 0.249463 2 S py 130 -0.207479 2 S py
31 0.194348 1 Zn dxy 127 -0.109014 2 S py
134 -0.076908 2 S py 152 0.056002 2 S dxy
16 0.036963 1 Zn py 19 0.033683 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461840D-01
MO Center= -2.1D+00, 1.7D-01, 3.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620528 2 S pz 138 0.301350 2 S pz
144 0.259741 2 S pz 131 -0.204774 2 S pz
32 0.169441 1 Zn dxz 128 -0.107772 2 S pz
135 -0.079255 2 S pz 178 0.060493 3 S pz
153 0.053892 2 S dxz 181 0.042857 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.309935D-01
MO Center= 1.1D+00, 1.5D-01, 8.1D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454187 3 S px 139 0.288692 2 S px
173 0.234935 3 S px 179 0.171728 3 S px
166 -0.161504 3 S px 162 0.143743 3 S s
4 0.142107 1 Zn s 136 0.141231 2 S px
161 0.132525 3 S s 15 -0.116243 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900130D-01
MO Center= 2.0D+00, 1.5D-01, -1.7D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595656 3 S pz 175 0.291737 3 S pz
181 0.285746 3 S pz 32 -0.204528 1 Zn dxz
168 -0.198782 3 S pz 165 -0.105004 3 S pz
141 -0.083349 2 S pz 172 -0.079322 3 S pz
17 0.051761 1 Zn pz 190 -0.048469 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926458D-01
MO Center= 2.0D+00, 1.5D-01, 2.3D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556141 3 S py 180 0.331239 3 S py
174 0.268422 3 S py 167 -0.187031 3 S py
31 -0.178059 1 Zn dxy 164 -0.099195 3 S py
16 0.083358 1 Zn py 171 -0.083176 3 S py
19 0.073134 1 Zn py 140 -0.050919 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626991D-01
MO Center= -5.3D-02, 1.6D-01, 1.0D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474360 1 Zn s 139 0.322907 2 S px
176 -0.322926 3 S px 7 -0.320110 1 Zn s
30 -0.279252 1 Zn dxx 124 0.227868 2 S s
142 0.227272 2 S px 179 -0.207277 3 S px
161 0.192273 3 S s 173 -0.157974 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108383D-01
MO Center= -2.3D-02, 1.6D-01, 7.9D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585954 1 Zn pz 17 0.392196 1 Zn pz
20 0.329379 1 Zn pz 178 -0.191885 3 S pz
141 -0.178319 2 S pz 144 -0.162214 2 S pz
181 -0.161573 3 S pz 153 0.160607 2 S dxz
190 -0.130400 3 S dxz 175 -0.091186 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106400D-01
MO Center= 9.8D-03, 1.6D-01, -8.3D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587522 1 Zn py 16 0.391309 1 Zn py
19 0.327748 1 Zn py 177 -0.221612 3 S py
180 -0.193301 3 S py 140 -0.177470 2 S py
152 0.169522 2 S dxy 143 -0.167088 2 S py
189 -0.112663 3 S dxy 174 -0.103483 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293604D-01
MO Center= -1.4D+00, 1.6D-01, 1.4D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.397663 2 S s 7 -1.084101 1 Zn s
8 0.799148 1 Zn s 4 0.599459 1 Zn s
133 0.411400 2 S px 169 0.378677 3 S s
142 0.347309 2 S px 5 0.252384 1 Zn s
24 0.221162 1 Zn px 124 -0.213142 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169960D-01
MO Center= 9.0D-01, 1.5D-01, 8.6D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545789 1 Zn px 169 0.499667 3 S s
8 0.405398 1 Zn s 162 -0.370501 3 S s
24 0.323953 1 Zn px 7 -0.274560 1 Zn s
161 -0.230266 3 S s 4 0.222590 1 Zn s
125 0.221863 2 S s 124 0.217276 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021400D-02
MO Center= -8.2D-01, 1.6D-01, -4.5D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785609 1 Zn py 134 0.515074 2 S py
25 -0.319685 1 Zn py 16 -0.188241 1 Zn py
152 -0.165973 2 S dxy 19 -0.155722 1 Zn py
171 0.150135 3 S py 140 -0.121354 2 S py
55 0.103108 1 Zn dxy 189 0.083238 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.965033D-02
MO Center= -6.2D-01, 1.6D-01, -8.9D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804395 1 Zn pz 135 0.475078 2 S pz
26 -0.339405 1 Zn pz 17 -0.186452 1 Zn pz
172 0.185735 3 S pz 20 -0.154421 1 Zn pz
153 -0.150886 2 S dxz 141 -0.114663 2 S pz
190 0.098595 3 S dxz 178 -0.071470 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240887D-02
MO Center= -1.3D+00, 1.6D-01, -3.2D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675998 2 S px 132 1.468111 2 S s
169 -1.355768 3 S s 24 1.170675 1 Zn px
7 0.568709 1 Zn s 8 -0.514112 1 Zn s
179 0.488355 3 S px 59 -0.402528 1 Zn dzz
170 -0.388069 3 S px 57 -0.345278 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935263D-02
MO Center= 2.4D-01, 1.6D-01, -1.0D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230996 2 S pz 172 -1.005647 3 S pz
144 -0.307720 2 S pz 181 0.285416 3 S pz
29 -0.267267 1 Zn pz 56 0.194663 1 Zn dxz
141 -0.149995 2 S pz 178 0.144369 3 S pz
153 -0.093361 2 S dxz 138 -0.086221 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849779D-02
MO Center= 2.5D-01, 1.6D-01, 1.9D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274861 2 S py 171 -0.937035 3 S py
28 -0.381785 1 Zn py 143 -0.303043 2 S py
180 0.298122 3 S py 55 0.200660 1 Zn dxy
140 -0.149095 2 S py 177 0.147952 3 S py
152 -0.103115 2 S dxy 137 -0.086905 2 S py
Vector 43 Occ=0.000000D+00 E=-5.647681D-02
MO Center= 1.6D+00, 1.5D-01, -8.6D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.284645 2 S s 169 -4.806288 3 S s
24 4.198564 1 Zn px 170 2.531741 3 S px
133 1.766267 2 S px 142 0.799072 2 S px
27 0.558174 1 Zn px 8 -0.396703 1 Zn s
15 0.370532 1 Zn px 125 0.304894 2 S s
Vector 44 Occ=0.000000D+00 E=-4.260888D-02
MO Center= -1.1D-01, 1.6D-01, -8.6D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663976 1 Zn dyz 155 0.363904 2 S dyz
192 0.203352 3 S dyz 52 -0.166809 1 Zn dyz
40 -0.145955 1 Zn dyz 34 -0.115974 1 Zn dyz
149 0.088288 2 S dyz 116 -0.053951 1 Zn gyyyz
118 -0.053996 1 Zn gyzzz 186 0.053661 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208267D-02
MO Center= -1.3D-01, 1.6D-01, 7.8D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854511 1 Zn dyy 59 -0.799166 1 Zn dzz
132 -0.746231 2 S s 169 0.537892 3 S s
24 -0.484882 1 Zn px 133 -0.309869 2 S px
170 -0.255261 3 S px 156 -0.186607 2 S dzz
154 0.175477 2 S dyy 27 -0.101555 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475242D-02
MO Center= -6.3D-01, 1.6D-01, -2.5D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.404435 1 Zn s 8 -3.547250 1 Zn s
169 1.850396 3 S s 54 -1.608451 1 Zn dxx
59 -1.144666 1 Zn dzz 57 -1.120926 1 Zn dyy
133 -0.977033 2 S px 132 0.921330 2 S s
142 0.735343 2 S px 179 -0.724115 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138333D-02
MO Center= 6.0D-01, 1.6D-01, -6.4D-08, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.399117 3 S s 27 2.327143 1 Zn px
132 2.111528 2 S s 7 -1.264711 1 Zn s
125 -1.038580 2 S s 162 0.715680 3 S s
170 -0.688298 3 S px 8 0.670207 1 Zn s
54 0.435566 1 Zn dxx 179 0.356414 3 S px
Vector 48 Occ=0.000000D+00 E=-2.001922D-02
MO Center= 2.4D-01, 1.6D-01, 4.1D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.962022 3 S pz 29 -1.630210 1 Zn pz
135 1.556948 2 S pz 181 -0.642487 3 S pz
26 -0.515173 1 Zn pz 144 -0.305064 2 S pz
56 0.206677 1 Zn dxz 153 -0.165870 2 S dxz
178 -0.126880 3 S pz 141 -0.096638 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894335D-02
MO Center= 3.7D-01, 1.5D-01, -3.3D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.055195 3 S py 28 -1.610279 1 Zn py
134 1.448937 2 S py 180 -0.741280 3 S py
25 -0.501714 1 Zn py 55 0.279150 1 Zn dxy
143 -0.236811 2 S py 152 -0.185759 2 S dxy
177 -0.143186 3 S py 174 -0.092546 3 S py
Vector 50 Occ=0.000000D+00 E=-1.940578D-03
MO Center= 6.0D-02, 1.6D-01, 1.6D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.260022 1 Zn dxy 143 0.849804 2 S py
180 -0.797115 3 S py 134 -0.586540 2 S py
152 -0.481123 2 S dxy 189 -0.323769 3 S dxy
25 0.260460 1 Zn py 31 -0.196388 1 Zn dxy
28 0.175768 1 Zn py 146 -0.154595 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.621636D-03
MO Center= 4.3D-02, 1.6D-01, -1.5D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267681 1 Zn dxz 144 0.846492 2 S pz
181 -0.814937 3 S pz 135 -0.490068 2 S pz
153 -0.457121 2 S dxz 190 -0.368391 3 S dxz
32 -0.195688 1 Zn dxz 147 -0.149488 2 S dxz
29 0.137056 1 Zn pz 26 0.134151 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163311D-02
MO Center= -8.8D-02, 1.6D-01, 1.5D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.400059 1 Zn s 169 -9.905049 3 S s
132 -7.152367 2 S s 170 3.922578 3 S px
133 -3.793502 2 S px 8 -1.681603 1 Zn s
24 1.079914 1 Zn px 57 -1.006613 1 Zn dyy
59 -0.987065 1 Zn dzz 179 0.690799 3 S px
Vector 53 Occ=0.000000D+00 E= 3.517335D-02
MO Center= 3.1D-01, 1.6D-01, 2.4D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.342758 2 S s 24 5.116087 1 Zn px
7 -4.103009 1 Zn s 169 -3.853944 3 S s
142 1.872145 2 S px 179 1.697886 3 S px
27 1.462618 1 Zn px 125 1.094300 2 S s
170 -1.072934 3 S px 15 0.987211 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674890D-02
MO Center= 1.6D-02, 1.5D-01, -3.0D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677901 1 Zn py 16 -0.911393 1 Zn py
171 -0.753989 3 S py 19 -0.742726 1 Zn py
134 -0.665375 2 S py 28 -0.614450 1 Zn py
13 -0.304390 1 Zn py 88 0.278238 1 Zn fyzz
86 0.275603 1 Zn fyyy 81 0.236063 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.821500D-02
MO Center= 2.4D-02, 1.6D-01, 2.5D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684435 1 Zn pz 17 -0.910121 1 Zn pz
20 -0.741643 1 Zn pz 172 -0.741819 3 S pz
135 -0.689244 2 S pz 29 -0.603915 1 Zn pz
14 -0.304255 1 Zn pz 89 0.278259 1 Zn fzzz
87 0.275691 1 Zn fyyz 82 0.235582 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.411743D-02
MO Center= -1.7D+00, 1.7D-01, 1.8D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.281693 1 Zn px 132 14.265663 2 S s
169 -14.287134 3 S s 133 5.592312 2 S px
170 4.268723 3 S px 7 2.182120 1 Zn s
162 -1.329765 3 S s 179 1.243863 3 S px
59 -1.035755 1 Zn dzz 57 -1.000757 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864816D-02
MO Center= 1.8D+00, 1.5D-01, -2.2D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.982271 3 S s 24 6.792615 1 Zn px
132 5.716418 2 S s 170 3.891631 3 S px
7 -2.993141 1 Zn s 162 2.446402 3 S s
125 2.348873 2 S s 57 2.280390 1 Zn dyy
59 2.284011 1 Zn dzz 142 2.103745 2 S px
Vector 58 Occ=0.000000D+00 E= 1.342694D-01
MO Center= -1.6D+00, 1.7D-01, 3.6D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451849 2 S dyz 58 -0.495900 1 Zn dyz
192 -0.438633 3 S dyz 149 0.332760 2 S dyz
84 -0.126753 1 Zn fxyz 186 -0.093370 3 S dyz
52 0.039652 1 Zn dyz 40 0.036346 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.348748D-01
MO Center= -1.7D+00, 1.7D-01, -2.8D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744929 2 S dyy 156 -0.708290 2 S dzz
7 0.539488 1 Zn s 57 -0.418057 1 Zn dyy
142 -0.254837 2 S px 169 -0.243877 3 S s
162 -0.234421 3 S s 193 0.227909 3 S dzz
179 0.220419 3 S px 4 -0.201043 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587619D-01
MO Center= -1.8D+00, 1.6D-01, -9.4D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758506 2 S py 134 -2.450138 2 S py
140 -0.815919 2 S py 180 -0.810971 3 S py
28 0.482663 1 Zn py 171 0.394276 3 S py
152 -0.391202 2 S dxy 177 0.332449 3 S py
49 0.147809 1 Zn dxy 25 0.132372 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619117D-01
MO Center= -1.4D+00, 1.6D-01, 8.7D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.641264 2 S pz 135 -2.269462 2 S pz
181 -1.200610 3 S pz 141 -0.791581 2 S pz
172 0.757586 3 S pz 178 0.421057 3 S pz
29 0.356598 1 Zn pz 153 -0.333102 2 S dxz
50 0.149424 1 Zn dxz 138 -0.124714 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755319D-01
MO Center= -4.4D-01, 1.6D-01, 6.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.618349 1 Zn s 54 -7.933126 1 Zn dxx
57 -3.917997 1 Zn dyy 59 -3.902495 1 Zn dzz
142 3.705014 2 S px 179 -3.156319 3 S px
8 -3.042876 1 Zn s 162 3.046264 3 S s
125 2.573967 2 S s 132 2.392388 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924620D-01
MO Center= 1.3D+00, 1.5D-01, -1.4D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.576239 3 S pz 172 2.409147 3 S pz
135 1.281482 2 S pz 144 -1.010657 2 S pz
29 -0.852157 1 Zn pz 178 0.730041 3 S pz
190 -0.634383 3 S dxz 153 0.593889 2 S dxz
141 0.275146 2 S pz 56 0.219571 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.989056D-01
MO Center= 1.6D+00, 1.5D-01, 8.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730424 3 S py 171 -2.443595 3 S py
134 -0.935391 2 S py 177 -0.797548 3 S py
28 0.779596 1 Zn py 189 0.616281 3 S dxy
152 -0.589754 2 S dxy 143 0.573426 2 S py
55 -0.371059 1 Zn dxy 25 0.183104 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234617D-01
MO Center= 1.7D+00, 1.5D-01, -2.3D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483655 3 S dyz 58 -0.664655 1 Zn dyz
155 0.409049 2 S dyz 186 0.328681 3 S dyz
149 0.101203 2 S dyz 84 0.092786 1 Zn fxyz
52 0.071587 1 Zn dyz 40 0.049251 1 Zn dyz
109 0.025739 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274546D-01
MO Center= 1.8D+00, 1.5D-01, -2.2D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.224120 3 S s 7 -0.938794 1 Zn s
24 -0.940359 1 Zn px 193 -0.755794 3 S dzz
191 0.723163 3 S dyy 132 -0.645724 2 S s
59 0.564306 1 Zn dzz 179 -0.509732 3 S px
142 -0.309819 2 S px 156 -0.195622 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400810D-01
MO Center= 4.3D-01, 1.6D-01, 1.7D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.586333 1 Zn px 169 -14.298135 3 S s
132 12.255914 2 S s 179 4.267900 3 S px
142 3.500717 2 S px 162 -1.853335 3 S s
27 1.677592 1 Zn px 170 1.575821 3 S px
133 1.306270 2 S px 54 1.001640 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.572982D-01
MO Center= -1.7D-01, 1.6D-01, -4.2D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683877 2 S pz 181 1.448406 3 S pz
172 -1.256322 3 S pz 135 -1.247729 2 S pz
153 0.988020 2 S dxz 190 -0.763748 3 S dxz
56 0.485486 1 Zn dxz 17 -0.479418 1 Zn pz
29 0.475311 1 Zn pz 178 -0.456085 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574765D-01
MO Center= -2.5D-01, 1.6D-01, 3.3D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.771012 2 S py 180 1.376735 3 S py
134 -1.264022 2 S py 171 -1.260976 3 S py
152 1.029354 2 S dxy 55 0.775470 1 Zn dxy
189 -0.677491 3 S dxy 177 -0.487726 3 S py
28 0.482860 1 Zn py 16 -0.465112 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796348D-01
MO Center= -4.7D-01, 1.6D-01, -8.9D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.190460 1 Zn s 169 -9.690687 3 S s
125 4.895854 2 S s 24 4.835499 1 Zn px
132 -3.932782 2 S s 170 3.928978 3 S px
57 -2.591897 1 Zn dyy 59 -2.588569 1 Zn dzz
124 -1.661355 2 S s 133 -1.573956 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025282D-01
MO Center= 5.0D-01, 1.6D-01, 3.8D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.355226 1 Zn px 132 9.019135 2 S s
7 -8.274303 1 Zn s 162 -6.231782 3 S s
125 5.057024 2 S s 133 3.211784 2 S px
169 -2.202311 3 S s 161 1.958708 3 S s
188 1.600104 3 S dxx 57 1.316627 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679784D-01
MO Center= 3.5D-01, 1.6D-01, 1.3D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684386 1 Zn dxz 181 -1.785564 3 S pz
144 1.514560 2 S pz 50 -1.230313 1 Zn dxz
190 1.082680 3 S dxz 153 0.839077 2 S dxz
172 0.597368 3 S pz 32 0.564329 1 Zn dxz
135 -0.453182 2 S pz 38 -0.335463 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711998D-01
MO Center= 5.5D-01, 1.5D-01, -1.2D-07, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624068 1 Zn dxy 180 -1.804899 3 S py
143 1.432836 2 S py 49 -1.250152 1 Zn dxy
189 1.148189 3 S dxy 152 0.746502 2 S dxy
171 0.616373 3 S py 31 0.577286 1 Zn dxy
134 -0.411013 2 S py 37 -0.336552 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.900880D-01
MO Center= -1.5D-01, 1.6D-01, -4.0D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.503239 1 Zn dxx 4 2.558910 1 Zn s
5 2.404956 1 Zn s 169 -2.130173 3 S s
132 -1.787733 2 S s 57 1.670098 1 Zn dyy
59 1.647991 1 Zn dzz 133 -1.258025 2 S px
170 1.238044 3 S px 162 -1.000221 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019537D-01
MO Center= 1.7D-02, 1.6D-01, -5.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709821 1 Zn dyz 58 -1.548051 1 Zn dyz
34 -1.363287 1 Zn dyz 40 0.659046 1 Zn dyz
109 0.275759 1 Zn gxxyz 116 0.275372 1 Zn gyyyz
118 0.274999 1 Zn gyzzz 46 -0.218603 1 Zn dyz
103 0.025126 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.020893D-01
MO Center= 1.7D-02, 1.6D-01, 5.9D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.369875 1 Zn dyy 53 -1.339517 1 Zn dzz
57 -0.811630 1 Zn dyy 59 0.736563 1 Zn dzz
35 0.697711 1 Zn dzz 33 -0.665206 1 Zn dyy
41 -0.338504 1 Zn dzz 39 0.320351 1 Zn dyy
162 -0.188846 3 S s 125 -0.145454 2 S s
Vector 77 Occ=0.000000D+00 E= 5.385604D-01
MO Center= -9.0D-01, 1.6D-01, 1.8D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.243584 2 S s 162 11.290706 3 S s
54 -8.293847 1 Zn dxx 4 6.052500 1 Zn s
142 4.885245 2 S px 5 4.614604 1 Zn s
179 -2.959381 3 S px 124 -2.920471 2 S s
59 2.144938 1 Zn dzz 57 2.122993 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.608943D-01
MO Center= 9.3D-01, 1.6D-01, 4.5D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.822336 3 S s 179 -3.770276 3 S px
4 3.627830 1 Zn s 5 3.378398 1 Zn s
7 -2.912397 1 Zn s 15 -2.865409 1 Zn px
57 2.283119 1 Zn dyy 59 2.283557 1 Zn dzz
18 -2.212850 1 Zn px 125 -2.215791 2 S s
Vector 79 Occ=0.000000D+00 E= 6.066716D-01
MO Center= 9.3D-02, 1.6D-01, -1.2D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792016 1 Zn dxy 31 -1.293838 1 Zn dxy
55 -1.229176 1 Zn dxy 189 0.801347 3 S dxy
152 0.649763 2 S dxy 37 0.623632 1 Zn dxy
111 0.261388 1 Zn gxyyy 113 0.260860 1 Zn gxyzz
106 0.250462 1 Zn gxxxy 171 0.230392 3 S py
Vector 80 Occ=0.000000D+00 E= 6.085846D-01
MO Center= 6.5D-02, 1.6D-01, 1.1D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.802759 1 Zn dxz 32 -1.297183 1 Zn dxz
56 -1.250031 1 Zn dxz 190 0.772672 3 S dxz
153 0.658203 2 S dxz 38 0.624583 1 Zn dxz
112 0.262392 1 Zn gxyyz 114 0.261858 1 Zn gxzzz
107 0.251575 1 Zn gxxxz 172 0.232996 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.250329D-01
MO Center= 2.2D-01, 1.6D-01, 1.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.547120 1 Zn s 54 -12.453397 1 Zn dxx
162 9.330562 3 S s 5 -8.196588 1 Zn s
57 -7.580374 1 Zn dyy 59 -7.584947 1 Zn dzz
125 6.941197 2 S s 4 -6.379693 1 Zn s
179 -3.479442 3 S px 3 -3.277065 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.512808D-01
MO Center= 1.7D-02, 1.6D-01, 3.1D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.567353 1 Zn fxxy 16 1.552660 1 Zn py
25 -1.391316 1 Zn py 86 -1.386676 1 Zn fyyy
88 -1.382426 1 Zn fyzz 19 0.972458 1 Zn py
13 0.877996 1 Zn py 171 0.384519 3 S py
134 0.363173 2 S py 22 -0.353390 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.552656D-01
MO Center= 1.7D-02, 1.6D-01, -3.9D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.567760 1 Zn fxxz 17 1.551927 1 Zn pz
26 -1.388307 1 Zn pz 87 -1.388338 1 Zn fyyz
89 -1.383462 1 Zn fzzz 20 0.971532 1 Zn pz
14 0.877593 1 Zn pz 172 0.382437 3 S pz
135 0.362914 2 S pz 23 -0.353338 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.113450D-01
MO Center= 7.9D-02, 1.6D-01, 4.5D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.526634 1 Zn px 169 -7.131888 3 S s
132 6.263946 2 S s 170 2.192444 3 S px
15 -1.991768 1 Zn px 133 1.863234 2 S px
80 1.705934 1 Zn fxxx 83 1.675235 1 Zn fxyy
85 1.669069 1 Zn fxzz 125 1.620231 2 S s
Vector 85 Occ=0.000000D+00 E= 9.794440D-01
MO Center= 2.4D-02, 1.6D-01, 2.2D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.883334 1 Zn s 5 4.323115 1 Zn s
54 3.458763 1 Zn dxx 132 -2.855662 2 S s
7 2.709525 1 Zn s 48 -2.474082 1 Zn dxx
125 2.478408 2 S s 162 2.437885 3 S s
169 -2.145394 3 S s 57 1.856098 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.264560D+00
MO Center= -4.8D-01, 1.6D-01, -1.1D-09, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.719834 2 S s 162 -6.473475 3 S s
24 3.152406 1 Zn px 151 -3.085786 2 S dxx
154 -3.053644 2 S dyy 156 -3.046136 2 S dzz
191 2.289778 3 S dyy 193 2.294311 3 S dzz
188 2.222015 3 S dxx 123 -1.221051 2 S s
Vector 87 Occ=0.000000D+00 E= 1.341274D+00
MO Center= -7.9D-01, 1.6D-01, -4.5D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.377946 2 S py 143 -1.315270 2 S py
81 1.290474 1 Zn fxxy 137 -1.238368 2 S py
134 0.882724 2 S py 180 -0.715313 3 S py
177 0.608719 3 S py 174 -0.584645 3 S py
171 0.554620 3 S py 86 -0.511271 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.345785D+00
MO Center= -5.2D-01, 1.6D-01, 4.9D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.329226 1 Zn fxxz 141 1.260534 2 S pz
144 -1.222131 2 S pz 138 -1.138259 2 S pz
135 0.834170 2 S pz 181 -0.836094 3 S pz
178 0.754026 3 S pz 175 -0.708820 3 S pz
172 0.622796 3 S pz 87 -0.546283 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.376344D+00
MO Center= 1.7D-02, 1.6D-01, 7.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.951187 1 Zn fxyz 74 -0.273820 1 Zn fxyz
149 0.243130 2 S dyz 186 -0.228761 3 S dyz
64 0.108673 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.376390D+00
MO Center= 1.6D-02, 1.6D-01, -4.6D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.987356 1 Zn fxyy 85 -1.963260 1 Zn fxzz
125 0.211152 2 S s 162 0.201612 3 S s
73 -0.137257 1 Zn fxyy 7 0.136242 1 Zn s
75 0.136496 1 Zn fxzz 150 -0.131163 2 S dzz
185 -0.121806 3 S dyy 54 -0.117560 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 1.384840D+00
MO Center= 1.7D-02, 1.6D-01, -1.8D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.458466 1 Zn fyzz 86 -0.822048 1 Zn fyyy
78 -0.166113 1 Zn fyzz 19 0.074291 1 Zn py
16 -0.069110 1 Zn py 68 0.067878 1 Zn fyzz
76 0.055289 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.384842D+00
MO Center= 1.7D-02, 1.6D-01, -1.8D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.447801 1 Zn fyyz 89 -0.832657 1 Zn fzzz
77 -0.167362 1 Zn fyyz 20 0.077665 1 Zn pz
67 0.067596 1 Zn fyyz 17 -0.064523 1 Zn pz
79 0.054036 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.432414D+00
MO Center= 4.7D-01, 1.6D-01, -2.2D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.225145 3 S s 125 12.028201 2 S s
7 6.901603 1 Zn s 54 -6.463903 1 Zn dxx
188 -4.012156 3 S dxx 191 -3.449790 3 S dyy
193 -3.457372 3 S dzz 151 -3.286646 2 S dxx
132 -2.832746 2 S s 154 -2.802825 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.442857D+00
MO Center= 1.8D-01, 1.6D-01, -1.3D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.453279 3 S pz 141 1.353189 2 S pz
175 1.303934 3 S pz 181 1.215357 3 S pz
138 -1.181213 2 S pz 144 -1.073788 2 S pz
172 -0.668472 3 S pz 135 0.564753 2 S pz
82 -0.424050 1 Zn fxxz 50 0.419557 1 Zn dxz
Vector 95 Occ=0.000000D+00 E= 1.445990D+00
MO Center= 2.5D-01, 1.6D-01, 1.0D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.422647 3 S py 140 -1.291736 2 S py
174 -1.295794 3 S py 180 -1.207388 3 S py
137 1.118338 2 S py 143 1.014031 2 S py
171 0.669510 3 S py 81 0.661841 1 Zn fxxy
134 -0.525602 2 S py 49 -0.397749 1 Zn dxy
Vector 96 Occ=0.000000D+00 E= 1.550104D+00
MO Center= -2.8D-01, 1.6D-01, -2.3D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.174232 1 Zn s 5 2.406683 1 Zn s
169 2.232940 3 S s 7 -2.117827 1 Zn s
24 -1.954565 1 Zn px 132 -1.762008 2 S s
54 1.671716 1 Zn dxx 57 1.559850 1 Zn dyy
59 1.561093 1 Zn dzz 142 -1.562529 2 S px
Vector 97 Occ=0.000000D+00 E= 1.597725D+00
MO Center= 1.3D-01, 1.6D-01, 3.3D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.434834 1 Zn s 5 11.213458 1 Zn s
7 -9.439741 1 Zn s 54 8.783081 1 Zn dxx
57 7.414869 1 Zn dyy 59 7.414408 1 Zn dzz
3 6.972412 1 Zn s 48 5.965549 1 Zn dxx
51 5.174889 1 Zn dyy 53 5.172386 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.600670D+00
MO Center= 3.4D-01, 1.6D-01, -4.6D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.756004 1 Zn fxxz 178 -1.251952 3 S pz
175 1.021312 3 S pz 181 0.996124 3 S pz
141 -0.917157 2 S pz 144 0.770865 2 S pz
138 0.736846 2 S pz 172 -0.651650 3 S pz
135 -0.521666 2 S pz 89 -0.511031 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.602192D+00
MO Center= 5.3D-01, 1.6D-01, 1.6D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.711505 1 Zn fxxy 177 -1.345238 3 S py
174 1.110549 3 S py 180 1.067990 3 S py
140 -0.840335 2 S py 143 0.716464 2 S py
171 -0.692564 3 S py 137 0.669942 2 S py
88 -0.497690 1 Zn fyzz 86 -0.492355 1 Zn fyyy
Vector 100 Occ=0.000000D+00 E= 1.832240D+00
MO Center= -1.5D+00, 1.6D-01, -4.3D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.963317 1 Zn dxx 48 1.760716 1 Zn dxx
162 -1.629143 3 S s 139 -1.337066 2 S px
125 -1.286774 2 S s 4 1.280146 1 Zn s
176 1.209753 3 S px 3 0.912850 1 Zn s
148 0.864198 2 S dyy 169 -0.818793 3 S s
Vector 101 Occ=0.000000D+00 E= 1.834832D+00
MO Center= -2.2D+00, 1.7D-01, 2.8D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.901468 2 S dyz 155 -1.221550 2 S dyz
84 -0.588306 1 Zn fxyz 58 0.147086 1 Zn dyz
186 -0.042538 3 S dyz
Vector 102 Occ=0.000000D+00 E= 1.839226D+00
MO Center= -9.7D-01, 1.6D-01, 4.7D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.419956 1 Zn dxx 48 2.296617 1 Zn dxx
162 -1.975743 3 S s 139 -1.748946 2 S px
176 1.596541 3 S px 4 1.533099 1 Zn s
125 -1.508561 2 S s 3 1.129270 1 Zn s
169 -1.027570 3 S s 136 0.911693 2 S px
Vector 103 Occ=0.000000D+00 E= 1.902649D+00
MO Center= 2.2D+00, 1.5D-01, -2.7D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.907014 3 S dyz 192 -1.217918 3 S dyz
84 0.530855 1 Zn fxyz 58 0.151296 1 Zn dyz
149 0.073509 2 S dyz 155 -0.055462 2 S dyz
Vector 104 Occ=0.000000D+00 E= 1.904270D+00
MO Center= 2.2D+00, 1.5D-01, -9.0D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.958379 3 S dzz 185 0.945570 3 S dyy
191 -0.608811 3 S dyy 193 0.607534 3 S dzz
83 0.370023 1 Zn fxyy 24 0.238532 1 Zn px
169 -0.234638 3 S s 85 -0.160177 1 Zn fxzz
132 0.149505 2 S s 139 -0.103572 2 S px
Vector 105 Occ=0.000000D+00 E= 1.961904D+00
MO Center= 4.0D-01, 1.6D-01, 2.2D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.040698 1 Zn px 169 -3.946668 3 S s
132 3.880482 2 S s 125 2.168974 2 S s
85 2.141129 1 Zn fxzz 83 2.117936 1 Zn fxyy
176 -1.845994 3 S px 15 -1.375538 1 Zn px
18 -1.031017 1 Zn px 188 1.003340 3 S dxx
Vector 106 Occ=0.000000D+00 E= 2.001010D+00
MO Center= -1.9D+00, 1.7D-01, 3.7D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.837096 2 S dxy 152 -1.577937 2 S dxy
81 0.899947 1 Zn fxxy 55 -0.456912 1 Zn dxy
49 -0.392316 1 Zn dxy 86 -0.366799 1 Zn fyyy
88 -0.367731 1 Zn fyzz 37 -0.356833 1 Zn dxy
31 0.345089 1 Zn dxy 143 -0.310544 2 S py
Vector 107 Occ=0.000000D+00 E= 2.010450D+00
MO Center= -1.9D+00, 1.7D-01, -1.7D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.820709 2 S dxz 153 -1.559681 2 S dxz
82 0.923002 1 Zn fxxz 56 -0.425840 1 Zn dxz
87 -0.376554 1 Zn fyyz 89 -0.377437 1 Zn fzzz
50 -0.361800 1 Zn dxz 38 -0.326834 1 Zn dxz
32 0.317272 1 Zn dxz 144 -0.291806 2 S pz
Vector 108 Occ=0.000000D+00 E= 2.055731D+00
MO Center= 1.8D+00, 1.5D-01, -7.2D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.842595 3 S dxz 190 -1.641516 3 S dxz
38 -0.949483 1 Zn dxz 32 0.865343 1 Zn dxz
50 -0.865116 1 Zn dxz 82 -0.595855 1 Zn fxxz
56 -0.502676 1 Zn dxz 153 -0.416980 2 S dxz
147 0.412831 2 S dxz 181 0.387879 3 S pz
Vector 109 Occ=0.000000D+00 E= 2.060881D+00
MO Center= 1.9D+00, 1.5D-01, 5.7D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.853031 3 S dxy 189 -1.647056 3 S dxy
37 -0.994146 1 Zn dxy 31 0.901105 1 Zn dxy
49 -0.881502 1 Zn dxy 81 -0.628473 1 Zn fxxy
55 -0.460446 1 Zn dxy 180 0.369065 3 S py
111 -0.354941 1 Zn gxyyy 113 -0.355116 1 Zn gxyzz
Vector 110 Occ=0.000000D+00 E= 2.085247D+00
MO Center= 1.7D-02, 1.6D-01, -2.2D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.677760 1 Zn dyz 34 -3.923597 1 Zn dyz
52 2.359021 1 Zn dyz 109 1.509266 1 Zn gxxyz
116 1.508136 1 Zn gyyyz 118 1.509628 1 Zn gyzzz
46 -1.369721 1 Zn dyz 58 -0.786531 1 Zn dyz
94 0.212952 1 Zn gxxyz 101 0.213384 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.085280D+00
MO Center= 1.7D-02, 1.6D-01, 1.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351111 1 Zn dyy 41 -2.326517 1 Zn dzz
33 -1.969305 1 Zn dyy 35 1.954198 1 Zn dzz
51 1.177088 1 Zn dyy 53 -1.181961 1 Zn dzz
115 0.759266 1 Zn gyyyy 108 0.753578 1 Zn gxxyy
110 -0.755643 1 Zn gxxzz 119 -0.749566 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.161319D+00
MO Center= 6.4D-02, 1.6D-01, -3.1D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.790099 1 Zn dxy 31 -4.064169 1 Zn dxy
49 2.726049 1 Zn dxy 111 1.533630 1 Zn gxyyy
113 1.535411 1 Zn gxyzz 106 1.524117 1 Zn gxxxy
43 -1.405944 1 Zn dxy 55 -1.359346 1 Zn dxy
183 0.318584 3 S dxy 180 0.313376 3 S py
Vector 113 Occ=0.000000D+00 E= 2.164346D+00
MO Center= 5.4D-02, 1.6D-01, 3.1D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.799984 1 Zn dxz 32 -4.073674 1 Zn dxz
50 2.735987 1 Zn dxz 112 1.535726 1 Zn gxyyz
114 1.537514 1 Zn gxzzz 107 1.525989 1 Zn gxxxz
44 -1.408689 1 Zn dxz 56 -1.354401 1 Zn dxz
181 0.308494 3 S pz 144 -0.295829 2 S pz
Vector 114 Occ=0.000000D+00 E= 2.215195D+00
MO Center= -2.6D-01, 1.6D-01, -1.8D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.660397 1 Zn dxx 4 -3.714959 1 Zn s
5 -3.275513 1 Zn s 139 -2.511715 2 S px
125 -2.392936 2 S s 176 2.283693 3 S px
162 -2.156835 3 S s 36 2.097275 1 Zn dxx
35 1.827166 1 Zn dzz 33 1.803794 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.309346D+00
MO Center= 1.5D-01, 1.6D-01, -3.3D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.323684 1 Zn px 162 -2.289721 3 S s
125 1.913869 2 S s 18 1.777235 1 Zn px
83 -1.780334 1 Zn fxyy 85 -1.781835 1 Zn fxzz
176 1.756983 3 S px 188 -1.367032 3 S dxx
124 -1.107498 2 S s 139 1.102190 2 S px
Vector 116 Occ=0.000000D+00 E= 2.472050D+00
MO Center= 2.0D-01, 1.6D-01, -3.9D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.540492 3 S s 125 3.952038 2 S s
54 -3.879142 1 Zn dxx 36 2.446366 1 Zn dxx
7 -2.266440 1 Zn s 30 -2.261688 1 Zn dxx
169 1.820968 3 S s 161 -1.575091 3 S s
179 -1.428503 3 S px 132 1.390652 2 S s
Vector 117 Occ=0.000000D+00 E= 3.564331D+00
MO Center= -8.6D-01, 1.6D-01, -6.8D-12, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.855657 2 S s 124 6.210688 2 S s
161 -4.015690 3 S s 162 -3.431103 3 S s
151 -3.038902 2 S dxx 154 -2.983406 2 S dyy
156 -2.981499 2 S dzz 123 -2.566593 2 S s
145 -2.312976 2 S dxx 148 -2.307572 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.687243D+00
MO Center= 7.8D-01, 1.5D-01, -1.7D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.381537 3 S s 125 7.202897 2 S s
161 5.993689 3 S s 7 5.654496 1 Zn s
124 4.025222 2 S s 54 -3.879473 1 Zn dxx
188 -3.609924 3 S dxx 191 -3.422819 3 S dyy
193 -3.424361 3 S dzz 160 -2.728073 3 S s
Vector 119 Occ=0.000000D+00 E= 3.737215D+00
MO Center= 1.7D-02, 1.6D-01, 3.4D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.464713 1 Zn fxxy 76 1.413003 1 Zn fyyy
78 1.408029 1 Zn fyzz 13 -1.218123 1 Zn py
86 -0.937380 1 Zn fyyy 88 -0.935529 1 Zn fyzz
81 -0.924304 1 Zn fxxy 16 0.544117 1 Zn py
25 -0.510048 1 Zn py 22 -0.398511 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.740223D+00
MO Center= 1.7D-02, 1.6D-01, -3.0D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464897 1 Zn fxxz 77 1.414289 1 Zn fyyz
79 1.409319 1 Zn fzzz 14 -1.216530 1 Zn pz
87 -0.939042 1 Zn fyyz 89 -0.937182 1 Zn fzzz
82 -0.925870 1 Zn fxxz 17 0.544983 1 Zn pz
26 -0.509977 1 Zn pz 23 -0.397470 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940146D+00
MO Center= 8.1D-02, 1.6D-01, 6.0D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.355404 1 Zn px 162 -1.792639 3 S s
132 1.732990 2 S s 161 -1.672490 3 S s
169 -1.599840 3 S s 73 -1.518097 1 Zn fxyy
75 -1.509737 1 Zn fxzz 70 -1.241779 1 Zn fxxx
12 1.180025 1 Zn px 124 1.121016 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192999D+00
MO Center= 1.0D-02, 1.6D-01, -2.7D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.477807 1 Zn s 3 14.642501 1 Zn s
48 11.370349 1 Zn dxx 51 11.010181 1 Zn dyy
53 11.009874 1 Zn dzz 6 -10.601068 1 Zn s
5 9.306859 1 Zn s 7 -6.328506 1 Zn s
54 6.212881 1 Zn dxx 57 6.139870 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665597D+00
MO Center= 1.7D-02, 1.6D-01, 5.2D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.833835 1 Zn fyzz 88 -1.563122 1 Zn fyzz
76 -0.946300 1 Zn fyyy 86 0.526871 1 Zn fyyy
68 0.158665 1 Zn fyzz 66 -0.052998 1 Zn fyyy
19 -0.038937 1 Zn py 16 0.034699 1 Zn py
Vector 124 Occ=0.000000D+00 E= 4.665597D+00
MO Center= 1.7D-02, 1.6D-01, 5.3D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.837002 1 Zn fyyz 87 -1.565290 1 Zn fyyz
79 -0.943134 1 Zn fzzz 89 0.524703 1 Zn fzzz
67 0.158735 1 Zn fyyz 69 -0.052928 1 Zn fzzz
20 -0.038599 1 Zn pz 17 0.034124 1 Zn pz
74 0.025195 1 Zn fxyz
Vector 125 Occ=0.000000D+00 E= 4.675131D+00
MO Center= 1.7D-02, 1.6D-01, 3.3D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635177 1 Zn fxyz 84 -2.584049 1 Zn fxyz
64 0.259968 1 Zn fxyz 192 0.083385 3 S dyz
155 -0.073637 2 S dyz 186 -0.044349 3 S dyz
149 0.040429 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675141D+00
MO Center= 1.7D-02, 1.6D-01, 5.5D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.318859 1 Zn fxyy 75 -2.316297 1 Zn fxzz
83 -1.294804 1 Zn fxyy 85 1.289256 1 Zn fxzz
63 0.129918 1 Zn fxyy 65 -0.130050 1 Zn fxzz
191 0.042982 3 S dyy 193 -0.040469 3 S dzz
154 -0.038466 2 S dyy 156 0.035171 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790826D+00
MO Center= 1.9D-02, 1.6D-01, -9.5D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.969045 1 Zn fxxy 81 -1.802841 1 Zn fxxy
78 -0.773024 1 Zn fyzz 76 -0.757073 1 Zn fyyy
88 0.563229 1 Zn fyzz 86 0.554342 1 Zn fyyy
189 -0.280241 3 S dxy 152 0.254546 2 S dxy
61 0.169556 1 Zn fxxy 177 0.142196 3 S py
Vector 128 Occ=0.000000D+00 E= 4.792641D+00
MO Center= 1.9D-02, 1.6D-01, 9.6D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.968575 1 Zn fxxz 82 -1.803110 1 Zn fxxz
79 -0.765517 1 Zn fzzz 77 -0.749837 1 Zn fyyz
89 0.559230 1 Zn fzzz 87 0.550496 1 Zn fyyz
190 -0.279824 3 S dxz 153 0.255031 2 S dxz
62 0.169730 1 Zn fxxz 178 0.141770 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092054D+00
MO Center= 1.7D-02, 1.6D-01, 1.9D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.978608 1 Zn fxyy 85 1.984890 1 Zn fxzz
75 -1.717319 1 Zn fxzz 73 -1.706980 1 Zn fxyy
70 1.469435 1 Zn fxxx 15 -1.189738 1 Zn px
24 1.182012 1 Zn px 162 1.079847 3 S s
169 -1.083128 3 S s 132 0.908825 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993266D+00
MO Center= 1.7D-02, 1.6D-01, -9.7D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.290353 1 Zn dyz 40 -3.932916 1 Zn dyz
109 -3.378883 1 Zn gxxyz 116 -3.392419 1 Zn gyyyz
118 -3.388832 1 Zn gyzzz 46 1.671893 1 Zn dyz
52 -1.348253 1 Zn dyz 58 0.400157 1 Zn dyz
94 -0.064855 1 Zn gxxyz 103 -0.062954 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993273D+00
MO Center= 1.7D-02, 1.6D-01, -6.2D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.652692 1 Zn dyy 35 -2.637623 1 Zn dzz
39 -1.979680 1 Zn dyy 41 1.953214 1 Zn dzz
115 -1.705955 1 Zn gyyyy 108 -1.693439 1 Zn gxxyy
110 1.685396 1 Zn gxxzz 119 1.684642 1 Zn gzzzz
45 0.844248 1 Zn dyy 47 -0.827632 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051436D+00
MO Center= 1.6D-02, 1.6D-01, -4.3D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519753 1 Zn dxy 37 -4.161474 1 Zn dxy
111 -3.508750 1 Zn gxyyy 113 -3.505253 1 Zn gxyzz
106 -3.414695 1 Zn gxxxy 43 1.752977 1 Zn dxy
49 -1.620061 1 Zn dxy 55 0.663152 1 Zn dxy
180 -0.110776 3 S py 143 0.108543 2 S py
Vector 133 Occ=0.000000D+00 E= 6.053525D+00
MO Center= 1.6D-02, 1.6D-01, 4.1D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.521124 1 Zn dxz 38 -4.163002 1 Zn dxz
112 -3.510037 1 Zn gxyyz 114 -3.506548 1 Zn gxzzz
107 -3.416123 1 Zn gxxxz 44 1.753464 1 Zn dxz
50 -1.620683 1 Zn dxz 56 0.663189 1 Zn dxz
181 -0.110781 3 S pz 144 0.108538 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213641D+00
MO Center= 1.9D-02, 1.6D-01, -4.3D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.595094 1 Zn dxx 36 -2.868099 1 Zn dxx
54 2.279208 1 Zn dxx 162 -2.188942 3 S s
105 -2.103432 1 Zn gxxxx 117 2.109925 1 Zn gyyzz
125 -1.901059 2 S s 35 -1.810813 1 Zn dzz
33 -1.785840 1 Zn dyy 48 -1.521561 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082658D+00
MO Center= 1.7D-02, 1.6D-01, -5.3D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.879224 1 Zn gyyzz 115 -0.872095 1 Zn gyyyy
102 -0.709004 1 Zn gyyzz 108 0.698601 1 Zn gxxyy
119 -0.664582 1 Zn gzzzz 110 -0.561807 1 Zn gxxzz
4 -0.456571 1 Zn s 48 -0.169165 1 Zn dxx
51 -0.165171 1 Zn dyy 53 -0.165737 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082683D+00
MO Center= 1.7D-02, 1.6D-01, -5.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.416705 1 Zn gyyyz 118 -2.997281 1 Zn gyzzz
109 -1.273784 1 Zn gxxyz 101 -0.526070 1 Zn gyyyz
103 0.460563 1 Zn gyzzz 94 0.195488 1 Zn gxxyz
112 0.054891 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084468D+00
MO Center= 1.7D-02, 1.6D-01, -9.4D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.740074 1 Zn gxyzz 111 -2.451023 1 Zn gxyyy
98 -1.035552 1 Zn gxyzz 96 0.378167 1 Zn gxyyy
106 0.217046 1 Zn gxxxy 91 -0.032150 1 Zn gxxxy
117 -0.030167 1 Zn gyyzz 108 -0.029107 1 Zn gxxyy
Vector 138 Occ=0.000000D+00 E= 7.084474D+00
MO Center= 1.7D-02, 1.6D-01, -6.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.026851 1 Zn gxyyz 114 -2.169008 1 Zn gxzzz
97 -1.081840 1 Zn gxyyz 99 0.332610 1 Zn gxzzz
107 -0.184289 1 Zn gxxxz 109 0.052014 1 Zn gxxyz
116 -0.029145 1 Zn gyyyz 92 0.027268 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085164D+00
MO Center= 1.8D-02, 1.6D-01, 1.2D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.664910 1 Zn gxxyy 110 -3.613678 1 Zn gxxzz
117 -0.858650 1 Zn gyyzz 119 0.729673 1 Zn gzzzz
93 -0.573858 1 Zn gxxyy 95 0.544980 1 Zn gxxzz
115 -0.478523 1 Zn gyyyy 102 0.122808 1 Zn gyyzz
104 -0.117332 1 Zn gzzzz 4 0.092539 1 Zn s
Vector 140 Occ=0.000000D+00 E= 7.085181D+00
MO Center= 1.8D-02, 1.6D-01, 1.8D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.276981 1 Zn gxxyz 118 -1.768778 1 Zn gyzzz
94 -1.118590 1 Zn gxxyz 116 -0.647103 1 Zn gyyyz
103 0.272993 1 Zn gyzzz 101 0.100467 1 Zn gyyyz
112 -0.061198 1 Zn gxyyz 107 0.032007 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.096040D+00
MO Center= 1.8D-02, 1.6D-01, 8.3D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548345 1 Zn gxxxy 113 -2.952595 1 Zn gxyzz
111 -2.392438 1 Zn gxyyy 91 -0.528775 1 Zn gxxxy
98 0.468692 1 Zn gxyzz 96 0.382650 1 Zn gxyyy
31 -0.145088 1 Zn dxy 37 0.123057 1 Zn dxy
49 0.092268 1 Zn dxy 189 0.084301 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098108D+00
MO Center= 1.8D-02, 1.6D-01, -8.9D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549522 1 Zn gxxxz 114 -2.653739 1 Zn gxzzz
112 -2.178318 1 Zn gxyyz 92 -0.528929 1 Zn gxxxz
99 0.422474 1 Zn gxzzz 97 0.349467 1 Zn gxyyz
32 -0.143886 1 Zn dxz 38 0.122268 1 Zn dxz
50 0.091975 1 Zn dxz 190 0.084200 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178750D+00
MO Center= 1.7D-02, 1.6D-01, -4.3D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.868607 1 Zn gxxzz 108 2.765776 1 Zn gxxyy
105 -1.510339 1 Zn gxxxx 117 -0.976915 1 Zn gyyzz
3 0.741654 1 Zn s 48 -0.670643 1 Zn dxx
5 0.643939 1 Zn s 4 0.640692 1 Zn s
95 -0.607313 1 Zn gxxzz 93 -0.591711 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045969D+00
MO Center= 1.8D-02, 1.6D-01, -2.5D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.382817 1 Zn s 3 27.333897 1 Zn s
6 -24.371079 1 Zn s 48 20.212862 1 Zn dxx
51 19.799930 1 Zn dyy 53 19.799256 1 Zn dzz
108 -17.453943 1 Zn gxxyy 110 -17.454528 1 Zn gxxzz
117 -17.448005 1 Zn gyyzz 39 -11.916890 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200615D+01
MO Center= -1.6D+00, 1.6D-01, -3.7D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.752799 2 S s 125 3.792799 2 S s
122 -2.954262 2 S s 145 -2.261558 2 S dxx
148 -2.250916 2 S dyy 150 -2.251342 2 S dzz
161 -1.958969 3 S s 154 -1.707857 2 S dyy
156 -1.707668 2 S dzz 151 -1.677582 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.208857D+01
MO Center= 1.6D+00, 1.5D-01, -6.0D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.703975 3 S s 162 4.631041 3 S s
159 -2.953427 3 S s 125 2.569939 2 S s
182 -2.298417 3 S dxx 185 -2.293635 3 S dyy
187 -2.292053 3 S dzz 7 2.101645 1 Zn s
124 1.859509 2 S s 188 -1.865886 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542198D+01
MO Center= 1.7D-02, 1.6D-01, 1.4D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.519092 1 Zn gxxyy 115 1.510471 1 Zn gyyyy
119 -1.466474 1 Zn gzzzz 110 -1.457370 1 Zn gxxzz
39 1.351963 1 Zn dyy 41 -1.322904 1 Zn dzz
95 0.934201 1 Zn gxxzz 100 -0.924366 1 Zn gyyyy
104 0.926123 1 Zn gzzzz 93 -0.914074 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542199D+01
MO Center= 1.7D-02, 1.6D-01, 9.9D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.976526 1 Zn gxxyz 116 2.977160 1 Zn gyyyz
118 2.976852 1 Zn gyzzz 40 2.674920 1 Zn dyz
94 -1.848319 1 Zn gxxyz 101 -1.851058 1 Zn gyyyz
103 -1.849995 1 Zn gyzzz 34 -1.482941 1 Zn dyz
52 0.677203 1 Zn dyz 46 0.423780 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546370D+01
MO Center= -1.4D-01, 1.6D-01, 5.5D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.678205 1 Zn py 22 6.547190 1 Zn py
71 -5.324178 1 Zn fxxy 76 -5.309680 1 Zn fyyy
78 -5.307926 1 Zn fyzz 16 3.965519 1 Zn py
81 -3.472757 1 Zn fxxy 86 -3.478387 1 Zn fyyy
88 -3.479095 1 Zn fyzz 19 2.750715 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546466D+01
MO Center= -1.2D-01, 1.6D-01, -5.7D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.494700 1 Zn pz 23 5.538021 1 Zn pz
72 -4.502580 1 Zn fxxz 77 -4.492169 1 Zn fyyz
79 -4.490813 1 Zn fzzz 17 3.354394 1 Zn pz
82 -2.937491 1 Zn fxxz 87 -2.941992 1 Zn fyyz
89 -2.942544 1 Zn fzzz 107 2.713852 1 Zn gxxxz
Vector 151 Occ=0.000000D+00 E= 1.546760D+01
MO Center= 1.8D-01, 1.6D-01, 5.4D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.229257 1 Zn py 22 10.427952 1 Zn py
71 -8.493543 1 Zn fxxy 76 -8.453677 1 Zn fyyy
78 -8.449810 1 Zn fyzz 16 6.314546 1 Zn py
81 -5.529280 1 Zn fxxy 86 -5.540015 1 Zn fyyy
88 -5.541572 1 Zn fyzz 19 4.380305 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.546905D+01
MO Center= 1.6D-01, 1.6D-01, -6.4D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.896856 1 Zn pz 23 10.997332 1 Zn pz
72 -8.955960 1 Zn fxxz 77 -8.917627 1 Zn fyyz
79 -8.913644 1 Zn fzzz 17 6.659326 1 Zn pz
82 -5.831485 1 Zn fxxz 87 -5.841571 1 Zn fyyz
89 -5.843183 1 Zn fzzz 20 4.619552 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556863D+01
MO Center= -3.0D-02, 1.6D-01, -5.2D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.069919 1 Zn px 21 12.086380 1 Zn px
73 -9.986396 1 Zn fxyy 75 -9.958928 1 Zn fxzz
70 -9.679442 1 Zn fxxx 15 7.203964 1 Zn px
80 -6.326565 1 Zn fxxx 83 -6.223478 1 Zn fxyy
85 -6.234762 1 Zn fxzz 18 4.898004 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558465D+01
MO Center= 3.9D-02, 1.6D-01, 1.0D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.213410 1 Zn gyyzz 48 -1.609089 1 Zn dxx
119 1.614842 1 Zn gzzzz 115 1.598684 1 Zn gyyyy
6 1.515214 1 Zn s 36 -1.402399 1 Zn dxx
41 1.377302 1 Zn dzz 39 1.362872 1 Zn dyy
35 -1.261368 1 Zn dzz 33 -1.253048 1 Zn dyy
Vector 155 Occ=0.000000D+00 E= 1.560453D+01
MO Center= 1.7D-02, 1.6D-01, -5.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.601931 1 Zn fyzz 78 -1.519978 1 Zn fyzz
66 -0.874758 1 Zn fyyy 88 0.600316 1 Zn fyzz
76 0.483451 1 Zn fyyy 86 -0.220763 1 Zn fyyy
71 -0.030818 1 Zn fxxy 13 0.029264 1 Zn py
Vector 156 Occ=0.000000D+00 E= 1.560453D+01
MO Center= 1.7D-02, 1.6D-01, -5.2D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.613102 1 Zn fyyz 77 -1.485595 1 Zn fyyz
69 -0.863589 1 Zn fzzz 87 0.628945 1 Zn fyyz
79 0.517835 1 Zn fzzz 89 -0.192134 1 Zn fzzz
72 0.030313 1 Zn fxxz 14 -0.028366 1 Zn pz
17 -0.026533 1 Zn pz 23 -0.025123 1 Zn pz
Vector 157 Occ=0.000000D+00 E= 1.561085D+01
MO Center= 1.8D-02, 1.6D-01, -4.9D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258576 1 Zn fxyz 74 -2.459341 1 Zn fxyz
84 1.015225 1 Zn fxyz 192 -0.026444 3 S dyz
Vector 158 Occ=0.000000D+00 E= 1.561085D+01
MO Center= 1.7D-02, 1.6D-01, -4.5D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.132607 1 Zn fxyy 65 -2.125621 1 Zn fxzz
75 1.341290 1 Zn fxzz 73 -1.117853 1 Zn fxyy
83 0.578360 1 Zn fxyy 85 -0.436786 1 Zn fxzz
12 -0.158751 1 Zn px 21 -0.136188 1 Zn px
70 0.109673 1 Zn fxxx 15 -0.081579 1 Zn px
Vector 159 Occ=0.000000D+00 E= 1.564481D+01
MO Center= 4.0D-02, 1.6D-01, -5.2D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.718085 1 Zn gxxyy 110 7.729426 1 Zn gxxzz
117 7.284050 1 Zn gyyzz 6 7.126270 1 Zn s
4 -4.776836 1 Zn s 30 -4.106471 1 Zn dxx
105 4.086475 1 Zn gxxxx 33 -3.797397 1 Zn dyy
35 -3.803493 1 Zn dzz 51 -3.703067 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566863D+01
MO Center= 1.6D-02, 1.6D-01, 1.2D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706765 1 Zn fxxy 71 -1.361711 1 Zn fxxy
81 0.864621 1 Zn fxxy 68 -0.679151 1 Zn fyzz
66 -0.655880 1 Zn fyyy 78 0.651625 1 Zn fyzz
76 0.638190 1 Zn fyyy 13 -0.331614 1 Zn py
22 -0.304059 1 Zn py 16 -0.152479 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.566877D+01
MO Center= 1.6D-02, 1.6D-01, -1.2D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.706840 1 Zn fxxz 72 -1.364475 1 Zn fxxz
82 0.863160 1 Zn fxxz 69 -0.667622 1 Zn fzzz
67 -0.644488 1 Zn fyyz 79 0.642567 1 Zn fzzz
77 0.629213 1 Zn fyyz 14 -0.328176 1 Zn pz
23 -0.301023 1 Zn pz 17 -0.150775 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.583932D+01
MO Center= 1.8D-02, 1.6D-01, 4.8D-12, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.994738 1 Zn px 70 -2.687419 1 Zn fxxx
21 2.339762 1 Zn px 83 -2.046214 1 Zn fxyy
85 -2.047143 1 Zn fxzz 15 1.887091 1 Zn px
63 -1.723050 1 Zn fxyy 65 -1.726423 1 Zn fxzz
18 1.292923 1 Zn px 60 0.989434 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.700858D+01
MO Center= -2.1D+00, 1.7D-01, -8.2D-11, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.355942 2 S py 127 -1.192523 2 S py
137 -0.938482 2 S py 140 0.585260 2 S py
143 -0.411069 2 S py 134 0.251120 2 S py
167 -0.240158 3 S py 164 0.212234 3 S py
174 0.161754 3 S py 71 0.109090 1 Zn fxxy
Vector 164 Occ=0.000000D+00 E= 1.701500D+01
MO Center= -2.0D+00, 1.7D-01, 1.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.342873 2 S pz 128 -1.180946 2 S pz
138 -0.929388 2 S pz 141 0.579034 2 S pz
144 -0.405476 2 S pz 168 -0.305110 3 S pz
165 0.269238 3 S pz 135 0.246183 2 S pz
175 0.206786 3 S pz 178 -0.120363 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.706754D+01
MO Center= 2.0D+00, 1.5D-01, -2.9D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.343521 3 S pz 165 -1.180932 3 S pz
175 -0.933212 3 S pz 178 0.587017 3 S pz
181 -0.419724 3 S pz 131 0.306730 2 S pz
128 -0.268710 2 S pz 172 0.269737 3 S pz
138 -0.217232 2 S pz 72 0.163098 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707461D+01
MO Center= 2.1D+00, 1.5D-01, 8.6D-12, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.356272 3 S py 164 -1.192679 3 S py
174 -0.942291 3 S py 177 0.592008 3 S py
180 -0.422201 3 S py 171 0.269790 3 S py
130 0.241853 2 S py 127 -0.211682 2 S py
137 -0.172286 2 S py 71 0.157488 1 Zn fxxy
Vector 167 Occ=0.000000D+00 E= 1.725000D+01
MO Center= -6.3D-01, 1.6D-01, -1.5D-13, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.123302 2 S px 24 1.047088 1 Zn px
169 -1.012899 3 S s 126 0.971161 2 S px
12 -0.885391 1 Zn px 136 0.869728 2 S px
132 0.847687 2 S s 166 -0.838360 3 S px
139 -0.735583 2 S px 163 0.726889 3 S px
Vector 168 Occ=0.000000D+00 E= 1.744135D+01
MO Center= 6.1D-01, 1.6D-01, 2.6D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.561387 3 S s 125 1.430900 2 S s
166 -1.136484 3 S px 54 -0.987854 1 Zn dxx
176 -0.978350 3 S px 163 0.972177 3 S px
173 0.938797 3 S px 129 0.852372 2 S px
139 0.765669 2 S px 7 -0.734144 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.934760D+01
MO Center= 1.7D-02, 1.6D-01, -1.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.701809 1 Zn gyyzz 117 -3.088271 1 Zn gyyzz
100 -1.045944 1 Zn gyyyy 104 -0.852673 1 Zn gzzzz
93 0.586380 1 Zn gxxyy 95 -0.575121 1 Zn gxxzz
115 0.576534 1 Zn gyyyy 119 0.471737 1 Zn gzzzz
110 0.328215 1 Zn gxxzz 108 -0.304330 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934760D+01
MO Center= 1.7D-02, 1.6D-01, -1.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.993362 1 Zn gyyyz 103 -3.607204 1 Zn gyzzz
116 -2.173003 1 Zn gyyyz 118 1.963616 1 Zn gyzzz
94 -1.160351 1 Zn gxxyz 109 0.631919 1 Zn gxxyz
97 0.061854 1 Zn gxyyz 112 -0.033662 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.934912D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.993036 1 Zn gxyzz 113 -4.351105 1 Zn gxyzz
96 -2.842208 1 Zn gxyyy 111 1.546083 1 Zn gxyyy
91 0.178700 1 Zn gxxxy 106 -0.098307 1 Zn gxxxy
93 -0.037136 1 Zn gxxyy 102 -0.034901 1 Zn gyyzz
95 0.032381 1 Zn gxxzz
Vector 172 Occ=0.000000D+00 E= 1.934912D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.251636 1 Zn gxyyz 112 -4.490267 1 Zn gxyyz
99 -2.584984 1 Zn gxzzz 114 1.407669 1 Zn gxzzz
92 -0.166339 1 Zn gxxxz 107 0.091520 1 Zn gxxxz
94 0.069286 1 Zn gxxyz 109 -0.037715 1 Zn gxxyz
101 -0.035194 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, 1.6D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.340048 1 Zn gxxyy 95 -4.277939 1 Zn gxxzz
108 -2.365038 1 Zn gxxyy 110 2.325986 1 Zn gxxzz
104 0.841723 1 Zn gzzzz 102 -0.776822 1 Zn gyyzz
100 -0.594009 1 Zn gyyyy 119 -0.459479 1 Zn gzzzz
117 0.419565 1 Zn gyyzz 115 0.321426 1 Zn gyyyy
Vector 174 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, 1.7D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.618445 1 Zn gxxyz 109 -4.691275 1 Zn gxxyz
103 -1.947560 1 Zn gyzzz 118 1.059476 1 Zn gyzzz
101 -0.924059 1 Zn gyyyz 116 0.502421 1 Zn gyyyz
97 -0.083067 1 Zn gxyyz 112 0.045210 1 Zn gxyyz
92 0.038065 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935804D+01
MO Center= 1.7D-02, 1.6D-01, -1.6D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.102655 1 Zn gxxxy 98 -3.419786 1 Zn gxyzz
96 -2.947210 1 Zn gxyyy 106 -2.252618 1 Zn gxxxy
113 1.848414 1 Zn gxyzz 111 1.591112 1 Zn gxyyy
93 -0.094043 1 Zn gxxyy 108 0.051013 1 Zn gxxyy
37 -0.037339 1 Zn dxy 189 -0.035169 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.935873D+01
MO Center= 1.7D-02, 1.6D-01, 1.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.103456 1 Zn gxxxz 99 -3.176198 1 Zn gxzzz
97 -2.736298 1 Zn gxyyz 107 -2.253052 1 Zn gxxxz
114 1.716078 1 Zn gxzzz 112 1.476559 1 Zn gxyyz
94 -0.078786 1 Zn gxxyz 109 0.043031 1 Zn gxxyz
38 -0.037185 1 Zn dxz 190 -0.035163 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941120D+01
MO Center= 1.7D-02, 1.6D-01, -2.5D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.894570 1 Zn gxxzz 93 3.822160 1 Zn gxxyy
110 -2.182155 1 Zn gxxzz 108 -2.142579 1 Zn gxxyy
90 -1.324113 1 Zn gxxxx 102 -0.990216 1 Zn gyyzz
105 0.755311 1 Zn gxxxx 104 -0.502123 1 Zn gzzzz
48 0.497219 1 Zn dxx 100 -0.489941 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488807D+01
MO Center= 1.7D-02, 1.6D-01, -4.3D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073215 1 Zn py 71 -4.078350 1 Zn fxxy
76 -4.082897 1 Zn fyyy 78 -4.082925 1 Zn fyzz
61 -3.744926 1 Zn fxxy 66 -3.743196 1 Zn fyyy
68 -3.743198 1 Zn fyzz 22 2.948149 1 Zn py
10 1.761053 1 Zn py 16 1.751410 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.488917D+01
MO Center= 1.7D-02, 1.6D-01, 4.6D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073809 1 Zn pz 72 -4.078750 1 Zn fxxz
77 -4.083298 1 Zn fyyz 79 -4.083282 1 Zn fzzz
62 -3.744958 1 Zn fxxz 67 -3.743246 1 Zn fyyz
69 -3.743263 1 Zn fzzz 23 2.948592 1 Zn pz
11 1.761101 1 Zn pz 17 1.751678 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502880D+01
MO Center= 1.8D-02, 1.6D-01, 8.3D-13, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.260148 1 Zn px 70 -4.233048 1 Zn fxxx
73 -4.185615 1 Zn fxyy 75 -4.185642 1 Zn fxzz
60 -3.752629 1 Zn fxxx 63 -3.768054 1 Zn fxyy
65 -3.768039 1 Zn fxzz 21 3.085217 1 Zn px
15 1.865446 1 Zn px 9 1.775699 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134603D+01
MO Center= 1.7D-02, 1.6D-01, -8.8D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.357720 1 Zn dyy 47 -11.232712 1 Zn dzz
33 -8.642040 1 Zn dyy 35 8.541981 1 Zn dzz
95 -7.333794 1 Zn gxxzz 100 7.337614 1 Zn gyyyy
93 7.259034 1 Zn gxxyy 104 -7.255328 1 Zn gzzzz
110 -5.425208 1 Zn gxxzz 115 5.430812 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134604D+01
MO Center= 1.7D-02, 1.6D-01, -1.2D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591451 1 Zn dyz 34 -17.184797 1 Zn dyz
94 14.593487 1 Zn gxxyz 101 14.593579 1 Zn gyyyz
103 14.593621 1 Zn gyzzz 109 10.798956 1 Zn gxxyz
116 10.798885 1 Zn gyyyz 118 10.798851 1 Zn gyzzz
40 -9.562488 1 Zn dyz 52 0.297472 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136481D+01
MO Center= 1.7D-02, 1.6D-01, -5.6D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581902 1 Zn dxy 31 -17.237844 1 Zn dxy
91 14.593016 1 Zn gxxxy 96 14.595892 1 Zn gxyyy
98 14.595965 1 Zn gxyzz 106 10.828395 1 Zn gxxxy
111 10.824426 1 Zn gxyyy 113 10.824372 1 Zn gxyzz
37 -9.516008 1 Zn dxy 49 0.348050 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136510D+01
MO Center= 1.7D-02, 1.6D-01, 5.4D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582577 1 Zn dxz 32 -17.238280 1 Zn dxz
92 14.593469 1 Zn gxxxz 97 14.596316 1 Zn gxyyz
99 14.596389 1 Zn gxzzz 107 10.828647 1 Zn gxxxz
112 10.824698 1 Zn gxyyz 114 10.824644 1 Zn gxzzz
38 -9.516365 1 Zn dxz 50 0.348028 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140531D+01
MO Center= 1.7D-02, 1.6D-01, -1.6D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027419 1 Zn dxx 30 -10.009855 1 Zn dxx
102 -8.469329 1 Zn gyyzz 90 8.406436 1 Zn gxxxx
47 -6.610373 1 Zn dzz 45 -6.395894 1 Zn dyy
117 -6.347130 1 Zn gyyzz 105 6.268387 1 Zn gxxxx
36 -5.434357 1 Zn dxx 35 5.133186 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674056D+01
MO Center= 1.7D-02, 1.6D-01, -6.8D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978151 1 Zn gxxyy 110 27.979246 1 Zn gxxzz
117 27.972898 1 Zn gyyzz 30 -21.148312 1 Zn dxx
33 -21.147932 1 Zn dyy 35 -21.149664 1 Zn dzz
93 20.627899 1 Zn gxxyy 95 20.629355 1 Zn gxxzz
102 20.624419 1 Zn gyyzz 6 17.223488 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430591D+01
MO Center= 1.7D-02, 1.6D-01, -8.7D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955932 1 Zn s 30 -26.473412 1 Zn dxx
33 -26.404152 1 Zn dyy 35 -26.404175 1 Zn dzz
108 25.679452 1 Zn gxxyy 110 25.679489 1 Zn gxxzz
117 25.652148 1 Zn gyyzz 3 20.813615 1 Zn s
6 20.207259 1 Zn s 5 -15.779206 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942635D+02
MO Center= -1.5D+00, 1.6D-01, 4.5D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.773783 2 S s 122 -1.581091 2 S s
120 -1.413547 2 S s 124 1.063264 2 S s
125 0.856285 2 S s 158 -0.808833 3 S s
123 0.778804 2 S s 159 0.719996 3 S s
157 0.644693 3 S s 145 -0.535225 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943405D+02
MO Center= 1.4D+00, 1.5D-01, 4.0D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.774177 3 S s 159 -1.583182 3 S s
157 -1.413623 3 S s 162 1.071260 3 S s
161 1.050392 3 S s 121 0.809451 2 S s
160 0.768317 3 S s 122 -0.723266 2 S s
120 -0.644827 2 S s 125 0.639013 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475183D+02
MO Center= 1.7D-02, 1.6D-01, 3.8D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913725D+01
MO Center= -2.2D+00, 1.7D-01, -4.2D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654159 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910723D+01
MO Center= 2.2D+00, 1.5D-01, -6.3D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654163 3 S s 157 0.410920 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246545D+01
MO Center= 1.7D-02, 1.6D-01, 2.3D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986481 1 Zn s 3 -0.045023 1 Zn s
4 0.033533 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744350D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998881 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744274D+01
MO Center= 1.7D-02, 1.6D-01, 1.2D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998887 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744120D+01
MO Center= 1.7D-02, 1.6D-01, 1.1D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998856 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.218509D+00
MO Center= -2.2D+00, 1.7D-01, -1.3D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590850 2 S s 122 0.520974 2 S s
121 -0.320536 2 S s 120 -0.119600 2 S s
124 0.026668 2 S s
Vector 9 Occ=1.000000D+00 E=-8.188475D+00
MO Center= 2.2D+00, 1.5D-01, -8.1D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589595 3 S s 159 0.521817 3 S s
158 -0.320638 3 S s 157 -0.119630 3 S s
161 0.026834 3 S s
Vector 10 Occ=1.000000D+00 E=-6.176667D+00
MO Center= -2.2D+00, 1.7D-01, -1.0D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707359 2 S px 126 0.378190 2 S px
136 0.060153 2 S px
Vector 11 Occ=1.000000D+00 E=-6.175350D+00
MO Center= -2.2D+00, 1.7D-01, 1.8D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.708032 2 S py 127 0.377478 2 S py
137 0.059293 2 S py
Vector 12 Occ=1.000000D+00 E=-6.173889D+00
MO Center= -2.2D+00, 1.7D-01, -7.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707911 2 S pz 128 0.377809 2 S pz
138 0.058913 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.159017D+00
MO Center= 2.2D+00, 1.5D-01, 9.2D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707001 3 S py 164 0.378303 3 S py
174 0.059794 3 S py
Vector 14 Occ=1.000000D+00 E=-6.145977D+00
MO Center= 2.2D+00, 1.5D-01, 2.3D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707093 3 S px 163 0.378273 3 S px
173 0.060480 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141274D+00
MO Center= 2.2D+00, 1.5D-01, -3.4D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707593 3 S pz 165 0.378178 3 S pz
175 0.058828 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.098655D+00
MO Center= 1.6D-02, 1.6D-01, 4.1D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621995 1 Zn s 4 0.314985 1 Zn s
5 -0.145996 1 Zn s 30 0.145822 1 Zn dxx
33 0.146255 1 Zn dyy 35 0.145721 1 Zn dzz
6 0.087476 1 Zn s 48 0.069400 1 Zn dxx
51 0.069082 1 Zn dyy 53 0.069096 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.490921D+00
MO Center= 1.7D-02, 1.6D-01, -1.6D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984682 1 Zn py 19 -0.026564 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.488864D+00
MO Center= 1.7D-02, 1.6D-01, 1.6D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984793 1 Zn pz 20 -0.026582 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.487142D+00
MO Center= 1.7D-02, 1.6D-01, 1.5D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985570 1 Zn px 18 -0.028057 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.250089D-01
MO Center= 1.5D+00, 1.5D-01, -5.5D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638105 3 S s 160 -0.328533 3 S s
162 0.275961 3 S s 30 0.225974 1 Zn dxx
159 -0.202829 3 S s 124 0.192905 2 S s
35 -0.105491 1 Zn dzz 33 -0.104411 1 Zn dyy
123 -0.101437 2 S s 125 0.098813 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951735D-01
MO Center= -1.5D+00, 1.6D-01, -7.1D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632143 2 S s 123 -0.326913 2 S s
125 0.281966 2 S s 161 -0.252778 3 S s
122 -0.208598 2 S s 160 0.127681 3 S s
30 0.124132 1 Zn dxx 121 0.095915 2 S s
162 -0.089973 3 S s 159 0.079366 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703213D-01
MO Center= 2.4D-02, 1.6D-01, 2.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631728 1 Zn dxy 49 0.226221 1 Zn dxy
177 0.043127 3 S py 43 0.033912 1 Zn dxy
140 -0.025683 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684930D-01
MO Center= 1.6D-02, 1.6D-01, -9.9D-11, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.869010 1 Zn dyy 35 -0.782411 1 Zn dzz
51 0.109376 1 Zn dyy 53 -0.095382 1 Zn dzz
30 -0.082065 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684375D-01
MO Center= 1.7D-02, 1.6D-01, 1.8D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658630 1 Zn dyz 52 0.205660 1 Zn dyz
46 0.035562 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665263D-01
MO Center= 1.7D-02, 1.6D-01, -1.9D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632941 1 Zn dxz 50 0.226951 1 Zn dxz
44 0.034023 1 Zn dxz 178 0.033192 3 S pz
141 -0.030376 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620929D-01
MO Center= -9.9D-03, 1.6D-01, 1.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875886 1 Zn dxx 35 -0.533399 1 Zn dzz
33 -0.379172 1 Zn dyy 124 -0.176127 2 S s
161 -0.163105 3 S s 48 0.105995 1 Zn dxx
123 0.086145 2 S s 53 -0.082404 1 Zn dzz
160 0.077860 3 S s 176 -0.065611 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738959D-01
MO Center= -3.1D-01, 1.6D-01, -9.0D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356525 1 Zn s 139 -0.321839 2 S px
176 0.261943 3 S px 3 0.176591 1 Zn s
125 0.170663 2 S s 136 -0.170021 2 S px
35 -0.158896 1 Zn dzz 162 0.157102 3 S s
33 -0.151746 1 Zn dyy 173 0.135172 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294903D-01
MO Center= 2.7D-01, 1.6D-01, -1.7D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418574 3 S px 139 0.366374 2 S px
173 0.209281 3 S px 136 0.190254 2 S px
142 0.152842 2 S px 179 0.149196 3 S px
166 -0.144678 3 S px 162 0.130195 3 S s
15 -0.129538 1 Zn px 129 -0.129167 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269505D-01
MO Center= 2.0D+00, 1.5D-01, 1.7D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616207 3 S py 174 0.296476 3 S py
180 0.262513 3 S py 167 -0.203048 3 S py
31 -0.186382 1 Zn dxy 164 -0.106840 3 S py
171 -0.079781 3 S py 189 -0.058837 3 S dxy
16 0.051429 1 Zn py 19 0.046296 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669098D-01
MO Center= 5.1D-01, 1.6D-01, -5.4D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452220 3 S pz 141 0.337761 2 S pz
181 0.242434 3 S pz 175 0.218153 3 S pz
144 0.198080 2 S pz 138 0.164377 2 S pz
168 -0.150832 3 S pz 131 -0.113615 2 S pz
17 0.095809 1 Zn pz 20 0.084882 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248457D-01
MO Center= -5.4D-01, 1.6D-01, 2.3D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466645 2 S pz 178 -0.369309 3 S pz
32 0.256743 1 Zn dxz 144 0.255689 2 S pz
138 0.227938 2 S pz 181 -0.183947 3 S pz
175 -0.179025 3 S pz 131 -0.156360 2 S pz
168 0.122847 3 S pz 128 -0.082940 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099778D-01
MO Center= -2.0D+00, 1.7D-01, 2.0D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563819 2 S py 143 0.334597 2 S py
137 0.274041 2 S py 130 -0.189686 2 S py
31 0.185363 1 Zn dxy 127 -0.100705 2 S py
134 -0.085191 2 S py 16 0.069014 1 Zn py
177 -0.067219 3 S py 19 0.060581 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593666D-01
MO Center= -4.4D-02, 1.6D-01, 1.3D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484377 1 Zn s 7 -0.363416 1 Zn s
139 0.326001 2 S px 176 -0.320456 3 S px
30 -0.290672 1 Zn dxx 142 0.240314 2 S px
124 0.214041 2 S s 179 -0.206877 3 S px
161 0.203270 3 S s 136 0.157917 2 S px
Vector 34 Occ=0.000000D+00 E=-2.116010D-01
MO Center= -4.2D-02, 1.6D-01, -9.1D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587100 1 Zn py 16 0.397327 1 Zn py
19 0.332843 1 Zn py 140 -0.212624 2 S py
143 -0.206577 2 S py 177 -0.186934 3 S py
180 -0.163497 3 S py 189 -0.145510 3 S dxy
152 0.126871 2 S dxy 137 -0.099819 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055825D-01
MO Center= -3.2D-02, 1.6D-01, 7.9D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601110 1 Zn pz 17 0.392493 1 Zn pz
20 0.329117 1 Zn pz 144 -0.212670 2 S pz
141 -0.208915 2 S pz 178 -0.207827 3 S pz
181 -0.188437 3 S pz 153 0.133888 2 S dxz
190 -0.122445 3 S dxz 138 -0.098350 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264811D-01
MO Center= -8.7D-01, 1.6D-01, 4.6D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.097232 2 S s 7 -0.976842 1 Zn s
8 0.889217 1 Zn s 4 0.605379 1 Zn s
169 0.563021 3 S s 133 0.348671 2 S px
142 0.292067 2 S px 5 0.236059 1 Zn s
179 -0.236995 3 S px 170 -0.230152 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164388D-01
MO Center= 5.0D-01, 1.6D-01, 8.3D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572288 1 Zn px 169 0.565741 3 S s
162 -0.347409 3 S s 125 0.270494 2 S s
132 -0.255917 2 S s 8 0.246753 1 Zn s
161 -0.244420 3 S s 24 0.237016 1 Zn px
124 0.216307 2 S s 7 -0.210782 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917778D-02
MO Center= -1.5D-01, 1.6D-01, 1.3D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828770 1 Zn py 134 0.370999 2 S py
25 -0.303079 1 Zn py 171 0.253346 3 S py
16 -0.194321 1 Zn py 19 -0.160893 1 Zn py
189 0.121843 3 S dxy 152 -0.109209 2 S dxy
140 -0.102466 2 S py 177 -0.083782 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850360D-02
MO Center= -4.4D-01, 1.6D-01, -7.6D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841914 1 Zn pz 135 0.422237 2 S pz
26 -0.308750 1 Zn pz 17 -0.191401 1 Zn pz
172 0.185990 3 S pz 20 -0.158663 1 Zn pz
153 -0.118329 2 S dxz 141 -0.106197 2 S pz
190 0.095827 3 S dxz 178 -0.072273 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.146096D-02
MO Center= -9.7D-01, 1.6D-01, 7.4D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.591110 2 S px 132 0.961428 2 S s
169 -0.919884 3 S s 24 0.754321 1 Zn px
170 -0.608062 3 S px 179 0.444147 3 S px
7 0.403528 1 Zn s 8 -0.380775 1 Zn s
59 -0.372726 1 Zn dzz 57 -0.348120 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813107D-02
MO Center= 5.5D-02, 1.6D-01, 7.1D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216668 2 S py 171 -1.096107 3 S py
143 -0.375293 2 S py 180 0.283576 3 S py
55 0.199401 1 Zn dxy 140 -0.156850 2 S py
177 0.144521 3 S py 189 -0.102150 3 S dxy
137 -0.088112 2 S py 174 0.081825 3 S py
Vector 42 Occ=0.000000D+00 E=-5.607782D-02
MO Center= 1.0D-01, 1.6D-01, -2.6D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.301086 2 S pz 172 -1.039212 3 S pz
144 -0.398567 2 S pz 181 0.321782 3 S pz
29 -0.220595 1 Zn pz 56 0.185741 1 Zn dxz
141 -0.153071 2 S pz 178 0.141019 3 S pz
138 -0.088550 2 S pz 190 -0.082797 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.507322D-02
MO Center= 1.1D+00, 1.5D-01, 1.8D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.326610 2 S s 169 -5.181238 3 S s
24 4.403927 1 Zn px 170 2.492714 3 S px
133 2.104829 2 S px 142 0.641494 2 S px
27 0.499775 1 Zn px 179 0.423793 3 S px
15 0.365437 1 Zn px 59 0.209043 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984607D-02
MO Center= 5.1D-02, 1.6D-01, -9.7D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697286 1 Zn dyz 192 0.260764 3 S dyz
155 0.216199 2 S dyz 52 -0.164284 1 Zn dyz
40 -0.146310 1 Zn dyz 34 -0.121625 1 Zn dyz
186 0.066110 3 S dyz 149 0.054401 2 S dyz
116 -0.053987 1 Zn gyyyz 118 -0.054019 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947427D-02
MO Center= 5.2D-02, 1.6D-01, -7.0D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.174975 2 S s 59 -0.985792 1 Zn dzz
7 0.913563 1 Zn s 24 0.696447 1 Zn px
8 -0.681607 1 Zn s 57 0.659126 1 Zn dyy
169 -0.602018 3 S s 170 0.518451 3 S px
54 -0.295406 1 Zn dxx 133 0.235541 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314866D-02
MO Center= -3.8D-01, 1.6D-01, 1.2D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129586 1 Zn s 8 -3.532201 1 Zn s
54 -1.616857 1 Zn dxx 132 1.594334 2 S s
169 1.421366 3 S s 57 -1.249049 1 Zn dyy
59 -0.915371 1 Zn dzz 142 0.794654 2 S px
179 -0.727920 3 S px 133 -0.565475 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944909D-02
MO Center= 7.4D-02, 1.6D-01, -1.8D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.830296 3 S py 134 1.782886 2 S py
28 -1.641875 1 Zn py 25 -0.557727 1 Zn py
180 -0.497951 3 S py 143 -0.493604 2 S py
189 0.126840 3 S dxy 177 -0.116989 3 S py
152 -0.115726 2 S dxy 140 -0.113427 2 S py
Vector 48 Occ=0.000000D+00 E=-1.899584D-02
MO Center= 3.7D-01, 1.6D-01, -1.5D-07, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366596 1 Zn px 169 -2.354596 3 S s
132 2.038240 2 S s 125 -0.985905 2 S s
162 0.786832 3 S s 170 -0.613378 3 S px
7 -0.523580 1 Zn s 133 -0.390970 2 S px
8 0.363468 1 Zn s 179 0.265437 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794086D-02
MO Center= 2.7D-01, 1.6D-01, 2.8D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979617 3 S pz 135 1.692641 2 S pz
29 -1.634075 1 Zn pz 181 -0.619126 3 S pz
26 -0.556893 1 Zn pz 144 -0.437811 2 S pz
178 -0.122486 3 S pz 153 -0.120531 2 S dxz
190 0.107091 3 S dxz 141 -0.102594 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.252087D-04
MO Center= 3.6D-02, 1.6D-01, 1.5D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317403 1 Zn dxy 180 -0.866376 3 S py
143 0.852900 2 S py 189 -0.425921 3 S dxy
152 -0.367513 2 S dxy 171 0.338284 3 S py
134 -0.289997 2 S py 31 -0.201891 1 Zn dxy
183 -0.145234 3 S dxy 146 -0.129426 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.886453D-03
MO Center= 3.0D-02, 1.6D-01, -2.0D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367916 1 Zn dxz 181 -0.888950 3 S pz
144 0.879661 2 S pz 153 -0.396721 2 S dxz
135 -0.379461 2 S pz 190 -0.364927 3 S dxz
172 0.245434 3 S pz 32 -0.195701 1 Zn dxz
147 -0.136255 2 S dxz 184 -0.131656 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.193226D-02
MO Center= -2.0D-01, 1.7D-01, 6.7D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.534992 1 Zn s 169 -9.328268 3 S s
132 -7.774247 2 S s 133 -3.970955 2 S px
170 3.785848 3 S px 8 -1.729770 1 Zn s
59 -1.021267 1 Zn dzz 57 -0.997694 1 Zn dyy
179 0.648479 3 S px 24 0.555758 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.852122D-02
MO Center= 3.5D-01, 1.6D-01, 3.4D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.114327 2 S s 24 5.900791 1 Zn px
169 -4.579475 3 S s 7 -3.339956 1 Zn s
142 1.909716 2 S px 179 1.798131 3 S px
27 1.500665 1 Zn px 162 -1.042186 3 S s
125 1.025696 2 S s 15 1.010710 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.640117D-02
MO Center= 4.7D-02, 1.5D-01, -3.1D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679732 1 Zn py 16 -0.906758 1 Zn py
19 -0.739102 1 Zn py 134 -0.702578 2 S py
171 -0.698780 3 S py 28 -0.625539 1 Zn py
13 -0.303391 1 Zn py 88 0.276546 1 Zn fyzz
86 0.274430 1 Zn fyyy 81 0.233394 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.843463D-02
MO Center= 3.1D-02, 1.6D-01, 2.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680236 1 Zn pz 17 -0.912862 1 Zn pz
20 -0.744105 1 Zn pz 172 -0.722037 3 S pz
135 -0.690701 2 S pz 29 -0.620523 1 Zn pz
14 -0.304983 1 Zn pz 89 0.277301 1 Zn fzzz
87 0.275183 1 Zn fyyz 82 0.236144 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.752312D-02
MO Center= -7.1D-01, 1.6D-01, 8.1D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.237689 1 Zn px 169 -15.854190 3 S s
132 14.411052 2 S s 133 5.394503 2 S px
170 5.264842 3 S px 7 2.392082 1 Zn s
18 -0.971902 1 Zn px 179 0.759875 3 S px
27 0.733477 1 Zn px 162 -0.730019 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758951D-02
MO Center= 7.8D-01, 1.5D-01, 1.6D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.685218 3 S s 7 3.657912 1 Zn s
24 -3.287066 1 Zn px 170 -2.727965 3 S px
162 -2.631853 3 S s 125 -2.594044 2 S s
59 -2.532894 1 Zn dzz 132 -2.533125 2 S s
57 -2.479044 1 Zn dyy 142 -2.310529 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679804D-01
MO Center= 5.7D-01, 1.5D-01, -7.3D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.322829 3 S py 171 -1.898963 3 S py
143 -1.755489 2 S py 134 1.279041 2 S py
177 -0.711072 3 S py 140 0.594103 2 S py
189 0.248677 3 S dxy 49 -0.163215 1 Zn dxy
28 0.143748 1 Zn py 174 -0.110947 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747850D-01
MO Center= -7.7D-01, 1.6D-01, 1.2D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.421304 2 S pz 135 -1.951630 2 S pz
181 -1.644183 3 S pz 172 1.175356 3 S pz
141 -0.776197 2 S pz 178 0.550136 3 S pz
153 -0.231923 2 S dxz 29 0.179892 1 Zn pz
50 0.165006 1 Zn dxz 138 -0.115399 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761454D-01
MO Center= -1.7D-01, 1.6D-01, -1.2D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.891638 1 Zn s 54 -7.414285 1 Zn dxx
59 -3.618833 1 Zn dzz 57 -3.540462 1 Zn dyy
142 3.500101 2 S px 179 -3.078117 3 S px
8 -2.831310 1 Zn s 162 2.783341 3 S s
125 2.698959 2 S s 132 2.524831 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775269D-01
MO Center= 8.0D-01, 1.5D-01, 1.1D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291028 3 S dyz 155 -0.842820 2 S dyz
186 0.285738 3 S dyz 58 -0.205813 1 Zn dyz
149 -0.182094 2 S dyz 84 0.161494 1 Zn fxyz
52 0.025992 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795845D-01
MO Center= 5.6D-01, 1.6D-01, 1.5D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.082002 1 Zn s 54 -2.947659 1 Zn dxx
57 -1.827855 1 Zn dyy 59 -1.650311 1 Zn dzz
142 1.315634 2 S px 8 -1.213604 1 Zn s
162 0.927172 3 S s 125 0.917643 2 S s
179 -0.806916 3 S px 133 -0.695882 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933233D-01
MO Center= -5.8D-01, 1.6D-01, 1.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.279985 2 S py 134 2.208377 2 S py
171 1.774477 3 S py 180 -1.626609 3 S py
28 -0.914527 1 Zn py 140 0.666009 2 S py
152 0.614958 2 S dxy 189 -0.598366 3 S dxy
177 0.449750 3 S py 25 -0.231566 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.025041D-01
MO Center= 7.3D-01, 1.5D-01, -9.3D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393832 3 S pz 172 2.295888 3 S pz
135 1.712682 2 S pz 144 -1.610865 2 S pz
29 -0.909932 1 Zn pz 178 0.694210 3 S pz
190 -0.582436 3 S dxz 153 0.552854 2 S dxz
141 0.462243 2 S pz 26 -0.232496 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262639D-01
MO Center= -8.6D-01, 1.6D-01, -2.6D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293485 2 S dyz 192 0.832421 3 S dyz
58 -0.724241 1 Zn dyz 149 0.289704 2 S dyz
186 0.190950 3 S dyz 52 0.071569 1 Zn dyz
40 0.052576 1 Zn dyz 84 -0.031647 1 Zn fxyz
109 0.027645 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271191D-01
MO Center= -8.3D-01, 1.6D-01, 5.0D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.130608 3 S s 7 -0.853292 1 Zn s
24 -0.781273 1 Zn px 156 0.645640 2 S dzz
154 -0.639174 2 S dyy 57 0.519169 1 Zn dyy
132 -0.465201 2 S s 179 -0.446760 3 S px
191 -0.420626 3 S dyy 193 0.409905 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409497D-01
MO Center= 4.4D-01, 1.6D-01, -4.7D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561568 1 Zn px 169 -14.179759 3 S s
132 12.305525 2 S s 179 4.247951 3 S px
142 3.514628 2 S px 162 -1.771578 3 S s
27 1.673302 1 Zn px 170 1.532810 3 S px
133 1.338065 2 S px 125 1.030993 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621432D-01
MO Center= 5.9D-02, 1.6D-01, 5.2D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.594804 3 S py 143 1.430337 2 S py
171 -1.220812 3 S py 134 -1.151750 2 S py
189 -0.934950 3 S dxy 152 0.880276 2 S dxy
16 -0.477656 1 Zn py 28 0.449127 1 Zn py
140 -0.421499 2 S py 177 -0.412814 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745267D-01
MO Center= -1.2D-01, 1.6D-01, -1.2D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469175 2 S pz 181 1.359294 3 S pz
172 -1.096107 3 S pz 135 -1.081388 2 S pz
153 1.000773 2 S dxz 190 -0.870851 3 S dxz
17 -0.467518 1 Zn pz 178 -0.410190 3 S pz
29 0.406921 1 Zn pz 141 -0.383927 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864783D-01
MO Center= -3.0D-01, 1.6D-01, 6.7D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.450712 1 Zn s 169 -8.634091 3 S s
132 -6.327585 2 S s 170 3.527558 3 S px
125 3.418760 2 S s 59 -2.741822 1 Zn dzz
57 -2.716019 1 Zn dyy 133 -2.463391 2 S px
24 2.013649 1 Zn px 124 -1.289869 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016184D-01
MO Center= 2.3D-01, 1.6D-01, 6.9D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.212835 1 Zn px 132 7.547660 2 S s
162 -6.483419 3 S s 125 5.983726 2 S s
169 -4.620898 3 S s 7 -3.783765 1 Zn s
133 2.728725 2 S px 161 1.928256 3 S s
124 -1.547252 2 S s 188 1.537030 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682081D-01
MO Center= -9.7D-02, 1.6D-01, -1.3D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699334 1 Zn dxy 180 -1.672970 3 S py
143 1.627516 2 S py 49 -1.256784 1 Zn dxy
152 1.015296 2 S dxy 189 0.916335 3 S dxy
31 0.577276 1 Zn dxy 171 0.526796 3 S py
134 -0.519196 2 S py 37 -0.340879 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778748D-01
MO Center= 1.9D-01, 1.6D-01, 1.2D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680276 1 Zn dxz 181 -1.724458 3 S pz
144 1.531924 2 S pz 50 -1.297007 1 Zn dxz
190 1.020442 3 S dxz 153 0.901613 2 S dxz
32 0.599188 1 Zn dxz 172 0.558203 3 S pz
135 -0.463634 2 S pz 38 -0.347064 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966126D-01
MO Center= 1.7D-02, 1.6D-01, 1.8D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.781554 1 Zn dxx 4 2.594417 1 Zn s
5 2.494296 1 Zn s 169 -2.038710 3 S s
59 1.805552 1 Zn dzz 57 1.792901 1 Zn dyy
132 -1.639167 2 S s 170 1.241396 3 S px
133 -1.069581 2 S px 162 -0.907154 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002338D-01
MO Center= 1.6D-02, 1.6D-01, -4.4D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710171 1 Zn dyz 58 -1.551058 1 Zn dyz
34 -1.364296 1 Zn dyz 40 0.659601 1 Zn dyz
109 0.275797 1 Zn gxxyz 116 0.275307 1 Zn gyyyz
118 0.274987 1 Zn gyzzz 46 -0.218782 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.003616D-01
MO Center= 1.6D-02, 1.6D-01, 8.7D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.367459 1 Zn dyy 53 -1.342283 1 Zn dzz
57 -0.828314 1 Zn dyy 59 0.722910 1 Zn dzz
35 0.701949 1 Zn dzz 33 -0.661992 1 Zn dyy
41 -0.340913 1 Zn dzz 39 0.318514 1 Zn dyy
162 -0.196894 3 S s 108 0.144555 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.435633D-01
MO Center= -4.3D-01, 1.6D-01, 4.7D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.538394 2 S s 162 12.607203 3 S s
54 -7.967318 1 Zn dxx 4 6.783732 1 Zn s
5 5.357737 1 Zn s 142 4.370293 2 S px
179 -3.637119 3 S px 59 2.701074 1 Zn dzz
124 -2.712158 2 S s 57 2.684480 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.639910D-01
MO Center= 3.6D-01, 1.6D-01, 1.9D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.046133 3 S s 125 -4.564737 2 S s
179 -3.312420 3 S px 15 -3.070164 1 Zn px
142 -2.562592 2 S px 18 -2.371338 1 Zn px
24 -1.880562 1 Zn px 4 1.728564 1 Zn s
161 -1.701171 3 S s 5 1.639577 1 Zn s
Vector 79 Occ=0.000000D+00 E= 6.054817D-01
MO Center= 9.2D-03, 1.6D-01, -1.4D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792197 1 Zn dxy 31 -1.293954 1 Zn dxy
55 -1.225613 1 Zn dxy 189 0.748321 3 S dxy
152 0.710123 2 S dxy 37 0.622425 1 Zn dxy
111 0.260696 1 Zn gxyyy 113 0.260262 1 Zn gxyzz
106 0.249730 1 Zn gxxxy 171 0.240288 3 S py
Vector 80 Occ=0.000000D+00 E= 6.139181D-01
MO Center= 4.5D-02, 1.6D-01, 1.2D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.770423 1 Zn dxz 32 -1.280228 1 Zn dxz
56 -1.179876 1 Zn dxz 190 0.789093 3 S dxz
153 0.704073 2 S dxz 38 0.613703 1 Zn dxz
112 0.257758 1 Zn gxyyz 114 0.257321 1 Zn gxzzz
107 0.246255 1 Zn gxxxz 172 0.240859 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.248275D-01
MO Center= 1.2D-01, 1.6D-01, 6.7D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.691698 1 Zn s 54 -12.592526 1 Zn dxx
162 8.977829 3 S s 5 -8.255521 1 Zn s
57 -7.641752 1 Zn dyy 59 -7.641550 1 Zn dzz
125 7.572144 2 S s 4 -6.418551 1 Zn s
3 -3.304712 1 Zn s 179 -3.312446 3 S px
Vector 82 Occ=0.000000D+00 E= 7.502120D-01
MO Center= 1.5D-02, 1.6D-01, 3.2D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.569257 1 Zn fxxy 16 1.553222 1 Zn py
25 -1.392657 1 Zn py 86 -1.386265 1 Zn fyyy
88 -1.382582 1 Zn fyzz 19 0.972826 1 Zn py
13 0.877988 1 Zn py 171 0.380972 3 S py
134 0.366752 2 S py 22 -0.353470 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.538717D-01
MO Center= 1.5D-02, 1.6D-01, -3.1D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.569249 1 Zn fxxz 17 1.552924 1 Zn pz
26 -1.390627 1 Zn pz 87 -1.388096 1 Zn fyyz
89 -1.383813 1 Zn fzzz 20 0.972296 1 Zn pz
14 0.877834 1 Zn pz 172 0.382878 3 S pz
135 0.365650 2 S pz 23 -0.353458 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.124704D-01
MO Center= 4.0D-02, 1.6D-01, 1.3D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.532648 1 Zn px 169 -7.124251 3 S s
132 6.281209 2 S s 170 2.182960 3 S px
15 -1.973402 1 Zn px 133 1.856013 2 S px
80 1.698654 1 Zn fxxx 83 1.667796 1 Zn fxyy
85 1.669567 1 Zn fxzz 125 1.621814 2 S s
Vector 85 Occ=0.000000D+00 E= 9.812541D-01
MO Center= 2.5D-02, 1.6D-01, 1.1D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.926620 1 Zn s 5 4.362399 1 Zn s
54 3.502806 1 Zn dxx 132 -2.812648 2 S s
7 2.635785 1 Zn s 162 2.504207 3 S s
48 -2.469669 1 Zn dxx 125 2.312154 2 S s
169 -2.147779 3 S s 57 1.886402 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.273469D+00
MO Center= -1.6D-01, 1.6D-01, -1.4D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.541137 2 S s 162 -7.704778 3 S s
24 3.152169 1 Zn px 151 -2.782719 2 S dxx
154 -2.785191 2 S dyy 156 -2.784908 2 S dzz
191 2.586001 3 S dyy 188 2.565509 3 S dxx
193 2.569729 3 S dzz 123 -1.138042 2 S s
Vector 87 Occ=0.000000D+00 E= 1.349217D+00
MO Center= 2.4D-01, 1.6D-01, -5.6D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.400468 1 Zn fxxy 180 -1.106575 3 S py
177 1.086636 3 S py 174 -1.001566 3 S py
143 -0.910878 2 S py 140 0.877793 2 S py
137 -0.814816 2 S py 171 0.767351 3 S py
134 0.661012 2 S py 86 -0.549976 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.361521D+00
MO Center= -1.5D-01, 1.6D-01, 5.8D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.446910 1 Zn fxxz 141 1.042615 2 S pz
144 -1.038646 2 S pz 138 -0.961727 2 S pz
181 -0.924366 3 S pz 178 0.866232 3 S pz
175 -0.817349 3 S pz 135 0.726174 2 S pz
172 0.663431 3 S pz 87 -0.596674 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.374640D+00
MO Center= 2.3D-02, 1.6D-01, -1.8D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.956582 1 Zn fxyz 74 -0.275113 1 Zn fxyz
186 -0.235188 3 S dyz 149 0.220490 2 S dyz
64 0.108762 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.374683D+00
MO Center= 2.3D-02, 1.6D-01, 2.7D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.988496 1 Zn fxyy 85 -1.967500 1 Zn fxzz
125 -0.237186 2 S s 7 -0.146799 1 Zn s
162 -0.142669 3 S s 73 -0.137374 1 Zn fxyy
75 0.137667 1 Zn fxzz 54 0.131813 1 Zn dxx
148 0.121974 2 S dyy 187 0.120719 3 S dzz
Vector 91 Occ=0.000000D+00 E= 1.382926D+00
MO Center= 1.7D-02, 1.6D-01, -5.4D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.460339 1 Zn fyzz 86 -0.820620 1 Zn fyyy
78 -0.166865 1 Zn fyzz 19 0.073767 1 Zn py
16 -0.069557 1 Zn py 68 0.067895 1 Zn fyzz
76 0.055328 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.382929D+00
MO Center= 1.7D-02, 1.6D-01, -5.8D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.443925 1 Zn fyyz 89 -0.836726 1 Zn fzzz
77 -0.167810 1 Zn fyyz 20 0.079018 1 Zn pz
67 0.067497 1 Zn fyyz 17 -0.063309 1 Zn pz
79 0.054363 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.436030D+00
MO Center= 7.8D-02, 1.6D-01, 2.4D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.665459 3 S s 125 12.672280 2 S s
7 6.877118 1 Zn s 54 -6.458402 1 Zn dxx
188 -3.806637 3 S dxx 151 -3.524915 2 S dxx
191 -3.269391 3 S dyy 193 -3.245945 3 S dzz
154 -3.017845 2 S dyy 156 -3.016741 2 S dzz
Vector 94 Occ=0.000000D+00 E= 1.448288D+00
MO Center= -1.5D-01, 1.6D-01, -3.3D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.462095 2 S py 177 -1.394318 3 S py
137 -1.307824 2 S py 174 1.224406 3 S py
143 -1.192803 2 S py 180 1.121571 3 S py
134 0.650804 2 S py 171 -0.597129 3 S py
49 0.432853 1 Zn dxy 55 -0.366198 1 Zn dxy
Vector 95 Occ=0.000000D+00 E= 1.465805D+00
MO Center= -3.3D-02, 1.6D-01, -1.6D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.434347 2 S pz 178 -1.412074 3 S pz
138 -1.269817 2 S pz 175 1.262193 3 S pz
144 -1.147885 2 S pz 181 1.153312 3 S pz
172 -0.622449 3 S pz 135 0.617001 2 S pz
50 0.421791 1 Zn dxz 56 -0.365820 1 Zn dxz
Vector 96 Occ=0.000000D+00 E= 1.554474D+00
MO Center= -1.5D-01, 1.6D-01, 2.2D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.814481 1 Zn s 169 2.213550 3 S s
5 2.153434 1 Zn s 7 -2.042342 1 Zn s
24 -1.915093 1 Zn px 54 1.755495 1 Zn dxx
132 -1.699449 2 S s 142 -1.606205 2 S px
57 1.423111 1 Zn dyy 59 1.421048 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597484D+00
MO Center= 1.2D-01, 1.6D-01, -2.3D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.485766 1 Zn s 5 11.259461 1 Zn s
7 -9.492283 1 Zn s 54 8.780092 1 Zn dxx
57 7.441669 1 Zn dyy 59 7.443765 1 Zn dzz
3 6.984110 1 Zn s 48 5.950621 1 Zn dxx
51 5.183531 1 Zn dyy 53 5.180823 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.598957D+00
MO Center= -9.6D-02, 1.6D-01, 1.2D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.747198 1 Zn fxxy 140 -1.132365 2 S py
177 -1.072464 3 S py 137 0.931887 2 S py
143 0.931628 2 S py 174 0.861581 3 S py
180 0.865710 3 S py 4 -0.625647 1 Zn s
134 -0.612277 2 S py 171 -0.582635 3 S py
Vector 99 Occ=0.000000D+00 E= 1.611618D+00
MO Center= 1.8D-01, 1.6D-01, 7.1D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.715801 1 Zn fxxz 178 -1.218564 3 S pz
141 -1.028251 2 S pz 175 0.995444 3 S pz
181 0.974387 3 S pz 144 0.855674 2 S pz
138 0.839599 2 S pz 172 -0.644521 3 S pz
135 -0.573322 2 S pz 89 -0.497807 1 Zn fzzz
Vector 100 Occ=0.000000D+00 E= 1.842308D+00
MO Center= -7.5D-02, 1.6D-01, -2.4D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.090512 1 Zn dxx 48 2.913989 1 Zn dxx
162 -2.499723 3 S s 139 -2.149202 2 S px
176 2.053920 3 S px 4 2.014167 1 Zn s
125 -1.941062 2 S s 3 1.458834 1 Zn s
136 1.137197 2 S px 173 -1.086887 3 S px
Vector 101 Occ=0.000000D+00 E= 1.879949D+00
MO Center= -1.7D+00, 1.7D-01, -1.2D-12, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.796596 2 S dyz 155 -1.140240 2 S dyz
84 -0.677268 1 Zn fxyz 186 -0.614019 3 S dyz
192 0.386740 3 S dyz 58 0.091408 1 Zn dyz
Vector 102 Occ=0.000000D+00 E= 1.880331D+00
MO Center= -1.8D+00, 1.7D-01, -4.3D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.922654 2 S dyy 150 -0.901560 2 S dzz
154 -0.617307 2 S dyy 156 0.541092 2 S dzz
85 0.383505 1 Zn fxzz 83 -0.272337 1 Zn fxyy
185 -0.261872 3 S dyy 187 0.255509 3 S dzz
193 -0.180388 3 S dzz 169 -0.163624 3 S s
Vector 103 Occ=0.000000D+00 E= 1.887280D+00
MO Center= 1.7D+00, 1.5D-01, 1.4D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.804349 3 S dyz 192 -1.158309 3 S dyz
149 0.642194 2 S dyz 155 -0.416027 2 S dyz
84 0.360446 1 Zn fxyz 58 0.188272 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.888589D+00
MO Center= 1.7D+00, 1.5D-01, 2.8D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.911968 3 S dyy 187 -0.880851 3 S dzz
193 0.630511 3 S dzz 169 0.580008 3 S s
191 -0.520042 3 S dyy 24 -0.479410 1 Zn px
48 -0.448179 1 Zn dxx 139 0.444651 2 S px
85 -0.400410 1 Zn fxzz 7 -0.395308 1 Zn s
Vector 105 Occ=0.000000D+00 E= 1.962148D+00
MO Center= 2.6D-01, 1.6D-01, -2.3D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.086437 1 Zn px 169 -4.051041 3 S s
132 3.839249 2 S s 83 2.170131 1 Zn fxyy
125 2.163476 2 S s 85 2.133618 1 Zn fxzz
176 -1.740409 3 S px 15 -1.395276 1 Zn px
18 -1.046235 1 Zn px 142 0.977623 2 S px
Vector 106 Occ=0.000000D+00 E= 2.023216D+00
MO Center= -6.4D-01, 1.6D-01, -2.2D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.481405 2 S dxy 152 -1.240613 2 S dxy
81 1.075350 1 Zn fxxy 183 -1.041905 3 S dxy
189 0.901621 3 S dxy 86 -0.441264 1 Zn fyyy
88 -0.442303 1 Zn fyzz 16 0.248259 1 Zn py
19 0.230943 1 Zn py 177 -0.154853 3 S py
Vector 107 Occ=0.000000D+00 E= 2.028981D+00
MO Center= -1.7D+00, 1.7D-01, 2.0D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.785404 2 S dxz 153 -1.518133 2 S dxz
82 0.946126 1 Zn fxxz 184 -0.445601 3 S dxz
87 -0.387235 1 Zn fyyz 89 -0.388083 1 Zn fzzz
56 -0.367512 1 Zn dxz 190 0.367988 3 S dxz
50 -0.309663 1 Zn dxz 38 -0.279733 1 Zn dxz
Vector 108 Occ=0.000000D+00 E= 2.041334D+00
MO Center= 6.2D-01, 1.6D-01, 1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.549069 3 S dxy 189 -1.393729 3 S dxy
146 1.143595 2 S dxy 152 -1.028580 2 S dxy
37 -0.966518 1 Zn dxy 49 -0.918176 1 Zn dxy
31 0.890810 1 Zn dxy 55 -0.643422 1 Zn dxy
180 0.449879 3 S py 143 -0.406190 2 S py
Vector 109 Occ=0.000000D+00 E= 2.063134D+00
MO Center= 1.7D+00, 1.5D-01, -6.5D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.809118 3 S dxz 190 -1.613947 3 S dxz
38 -1.056857 1 Zn dxz 32 0.959246 1 Zn dxz
50 -0.938936 1 Zn dxz 147 0.556469 2 S dxz
153 -0.542308 2 S dxz 82 -0.513345 1 Zn fxxz
56 -0.507584 1 Zn dxz 181 0.399172 3 S pz
Vector 110 Occ=0.000000D+00 E= 2.084235D+00
MO Center= 1.8D-02, 1.6D-01, -2.2D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.678398 1 Zn dyz 34 -3.924005 1 Zn dyz
52 2.358958 1 Zn dyz 109 1.509840 1 Zn gxxyz
116 1.508782 1 Zn gyyyz 118 1.510170 1 Zn gyzzz
46 -1.369988 1 Zn dyz 58 -0.786676 1 Zn dyz
94 0.212867 1 Zn gxxyz 101 0.213410 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.084279D+00
MO Center= 1.8D-02, 1.6D-01, 2.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.347344 1 Zn dyy 41 -2.330975 1 Zn dzz
33 -1.966843 1 Zn dyy 35 1.957113 1 Zn dzz
51 1.176928 1 Zn dyy 53 -1.182090 1 Zn dzz
115 0.757630 1 Zn gyyyy 108 0.753351 1 Zn gxxyy
110 -0.756458 1 Zn gxxzz 119 -0.751810 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.160134D+00
MO Center= 3.9D-02, 1.6D-01, -3.2D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.809847 1 Zn dxy 31 -4.081795 1 Zn dxy
49 2.742746 1 Zn dxy 111 1.540996 1 Zn gxyyy
113 1.542674 1 Zn gxyzz 106 1.530458 1 Zn gxxxy
43 -1.411902 1 Zn dxy 55 -1.354600 1 Zn dxy
180 0.304587 3 S py 143 -0.298896 2 S py
Vector 113 Occ=0.000000D+00 E= 2.165251D+00
MO Center= 6.0D-02, 1.6D-01, 3.1D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.782264 1 Zn dxz 32 -4.057056 1 Zn dxz
50 2.720927 1 Zn dxz 112 1.530008 1 Zn gxyyz
114 1.531685 1 Zn gxzzz 107 1.521301 1 Zn gxxxz
44 -1.403584 1 Zn dxz 56 -1.367397 1 Zn dxz
184 0.320694 3 S dxz 181 0.316423 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.219202D+00
MO Center= -2.6D-02, 1.6D-01, 7.0D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.721705 1 Zn dxx 4 -3.707513 1 Zn s
5 -3.264131 1 Zn s 176 2.424099 3 S px
139 -2.403417 2 S px 162 -2.332437 3 S s
125 -2.215097 2 S s 36 2.151025 1 Zn dxx
35 1.840598 1 Zn dzz 33 1.821556 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.314087D+00
MO Center= 5.9D-02, 1.6D-01, 1.9D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.329814 1 Zn px 162 -2.269153 3 S s
125 2.043215 2 S s 18 1.780471 1 Zn px
85 -1.787824 1 Zn fxzz 83 -1.777846 1 Zn fxyy
176 1.581090 3 S px 139 1.281402 2 S px
188 -1.263203 3 S dxx 161 1.109950 3 S s
Vector 116 Occ=0.000000D+00 E= 2.473832D+00
MO Center= 4.5D-02, 1.6D-01, -1.8D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.430531 3 S s 125 4.165842 2 S s
54 -3.900000 1 Zn dxx 36 2.437763 1 Zn dxx
30 -2.245582 1 Zn dxx 7 -2.231471 1 Zn s
169 1.812160 3 S s 161 -1.536199 3 S s
179 -1.381888 3 S px 132 1.374581 2 S s
Vector 117 Occ=0.000000D+00 E= 3.578176D+00
MO Center= -2.0D-01, 1.6D-01, -9.5D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.509950 2 S s 124 5.470895 2 S s
161 -4.932287 3 S s 162 -4.951580 3 S s
151 -2.559732 2 S dxx 154 -2.512954 2 S dyy
156 -2.512935 2 S dzz 188 2.319180 3 S dxx
191 2.267208 3 S dyy 193 2.262857 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.692109D+00
MO Center= 1.3D-01, 1.6D-01, -2.4D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.733743 3 S s 125 8.157474 2 S s
7 5.768716 1 Zn s 161 5.284620 3 S s
124 4.973271 2 S s 54 -3.925634 1 Zn dxx
188 -3.280267 3 S dxx 191 -3.117244 3 S dyy
193 -3.112780 3 S dzz 151 -3.090914 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.736657D+00
MO Center= 1.7D-02, 1.6D-01, 4.0D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.465418 1 Zn fxxy 76 1.413139 1 Zn fyyy
78 1.408539 1 Zn fyzz 13 -1.218685 1 Zn py
86 -0.937085 1 Zn fyyy 88 -0.935169 1 Zn fyzz
81 -0.923829 1 Zn fxxy 16 0.543854 1 Zn py
25 -0.510095 1 Zn py 22 -0.398869 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.739803D+00
MO Center= 1.7D-02, 1.6D-01, -3.5D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.465081 1 Zn fxxz 77 1.414890 1 Zn fyyz
79 1.410284 1 Zn fzzz 14 -1.217804 1 Zn pz
87 -0.938403 1 Zn fyyz 89 -0.936477 1 Zn fzzz
82 -0.925047 1 Zn fxxz 17 0.544331 1 Zn pz
26 -0.510007 1 Zn pz 23 -0.398274 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940626D+00
MO Center= 5.9D-02, 1.6D-01, 4.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.358979 1 Zn px 132 1.692878 2 S s
162 -1.647890 3 S s 169 -1.640152 3 S s
161 -1.590293 3 S s 73 -1.519738 1 Zn fxyy
75 -1.511310 1 Zn fxzz 70 -1.240882 1 Zn fxxx
124 1.238684 2 S s 125 1.239607 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192773D+00
MO Center= 9.6D-03, 1.6D-01, -1.4D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.476824 1 Zn s 3 14.641440 1 Zn s
48 11.370319 1 Zn dxx 51 11.008874 1 Zn dyy
53 11.008620 1 Zn dzz 6 -10.599824 1 Zn s
5 9.306462 1 Zn s 7 -6.327415 1 Zn s
54 6.209934 1 Zn dxx 57 6.139255 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665319D+00
MO Center= 1.7D-02, 1.6D-01, 5.0D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836243 1 Zn fyyz 87 -1.564349 1 Zn fyyz
79 -0.943941 1 Zn fzzz 89 0.525015 1 Zn fzzz
67 0.158603 1 Zn fyyz 69 -0.052947 1 Zn fzzz
20 -0.038669 1 Zn pz 17 0.034102 1 Zn pz
Vector 124 Occ=0.000000D+00 E= 4.665319D+00
MO Center= 1.7D-02, 1.6D-01, 4.9D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.834642 1 Zn fyzz 88 -1.563109 1 Zn fyzz
76 -0.945541 1 Zn fyyy 86 0.526255 1 Zn fyyy
68 0.158626 1 Zn fyzz 66 -0.052924 1 Zn fyyy
19 -0.038839 1 Zn py 16 0.034696 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.675356D+00
MO Center= 1.7D-02, 1.6D-01, 2.5D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635298 1 Zn fxyz 84 -2.583007 1 Zn fxyz
64 0.259641 1 Zn fxyz 192 0.083117 3 S dyz
155 -0.074324 2 S dyz 186 -0.044177 3 S dyz
149 0.040875 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675365D+00
MO Center= 1.7D-02, 1.6D-01, 6.0D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.319653 1 Zn fxyy 75 -2.315619 1 Zn fxzz
83 -1.295581 1 Zn fxyy 85 1.287433 1 Zn fxzz
63 0.129852 1 Zn fxyy 65 -0.129789 1 Zn fxzz
191 0.044126 3 S dyy 193 -0.039004 3 S dzz
154 -0.038486 2 S dyy 156 0.035851 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790543D+00
MO Center= 1.8D-02, 1.6D-01, -9.5D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.968956 1 Zn fxxy 81 -1.802096 1 Zn fxxy
78 -0.770055 1 Zn fyzz 76 -0.758234 1 Zn fyyy
88 0.561561 1 Zn fyzz 86 0.554994 1 Zn fyyy
189 -0.278584 3 S dxy 152 0.256378 2 S dxy
61 0.169465 1 Zn fxxy 177 0.140752 3 S py
Vector 128 Occ=0.000000D+00 E= 4.793577D+00
MO Center= 1.9D-02, 1.6D-01, 9.5D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.969110 1 Zn fxxz 82 -1.803261 1 Zn fxxz
79 -0.764107 1 Zn fzzz 77 -0.752648 1 Zn fyyz
89 0.558739 1 Zn fzzz 87 0.552377 1 Zn fyyz
190 -0.279984 3 S dxz 153 0.256260 2 S dxz
62 0.169523 1 Zn fxxz 178 0.141890 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092459D+00
MO Center= 1.6D-02, 1.6D-01, 5.9D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.977667 1 Zn fxyy 85 1.985058 1 Zn fxzz
75 -1.717859 1 Zn fxzz 73 -1.705008 1 Zn fxyy
70 1.469964 1 Zn fxxx 15 -1.189890 1 Zn px
24 1.181354 1 Zn px 169 -1.079741 3 S s
162 1.068345 3 S s 132 0.912118 2 S s
Vector 130 Occ=0.000000D+00 E= 5.992984D+00
MO Center= 1.8D-02, 1.6D-01, -6.5D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.289767 1 Zn dyz 40 -3.932306 1 Zn dyz
109 -3.377522 1 Zn gxxyz 116 -3.392699 1 Zn gyyyz
118 -3.388724 1 Zn gyzzz 46 1.671720 1 Zn dyz
52 -1.348070 1 Zn dyz 58 0.400147 1 Zn dyz
94 -0.064923 1 Zn gxxyz 103 -0.062749 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.992996D+00
MO Center= 1.8D-02, 1.6D-01, -3.6D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.650315 1 Zn dyy 35 -2.639442 1 Zn dzz
39 -1.978171 1 Zn dyy 41 1.954134 1 Zn dzz
115 -1.704821 1 Zn gyyyy 108 -1.694387 1 Zn gxxyy
110 1.683100 1 Zn gxxzz 119 1.685878 1 Zn gzzzz
45 0.843792 1 Zn dyy 47 -0.827925 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051120D+00
MO Center= 1.6D-02, 1.6D-01, -4.3D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519209 1 Zn dxy 37 -4.160895 1 Zn dxy
111 -3.509173 1 Zn gxyyy 113 -3.504045 1 Zn gxyzz
106 -3.414449 1 Zn gxxxy 43 1.752810 1 Zn dxy
49 -1.619969 1 Zn dxy 55 0.663227 1 Zn dxy
180 -0.110823 3 S py 143 0.108550 2 S py
Vector 133 Occ=0.000000D+00 E= 6.054338D+00
MO Center= 1.6D-02, 1.6D-01, 4.2D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.520374 1 Zn dxz 38 -4.162062 1 Zn dxz
112 -3.511391 1 Zn gxyyz 114 -3.506259 1 Zn gxzzz
107 -3.415634 1 Zn gxxxz 44 1.753275 1 Zn dxz
50 -1.620729 1 Zn dxz 56 0.663468 1 Zn dxz
181 -0.110814 3 S pz 144 0.108653 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213405D+00
MO Center= 1.9D-02, 1.6D-01, -2.6D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.596091 1 Zn dxx 36 -2.869648 1 Zn dxx
54 2.280738 1 Zn dxx 162 -2.188614 3 S s
105 -2.104782 1 Zn gxxxx 117 2.107107 1 Zn gyyzz
125 -1.905844 2 S s 35 -1.806455 1 Zn dzz
33 -1.787495 1 Zn dyy 48 -1.519395 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082400D+00
MO Center= 1.7D-02, 1.6D-01, -4.7D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.910288 1 Zn gyyzz 115 -0.851795 1 Zn gyyyy
102 -0.713387 1 Zn gyyzz 119 -0.693486 1 Zn gzzzz
108 0.551092 1 Zn gxxyy 4 -0.460813 1 Zn s
110 -0.415041 1 Zn gxxzz 48 -0.170490 1 Zn dxx
51 -0.166855 1 Zn dyy 53 -0.167504 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082425D+00
MO Center= 1.7D-02, 1.6D-01, -5.0D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.387096 1 Zn gyyyz 118 -3.067575 1 Zn gyzzz
109 -0.975005 1 Zn gxxyz 101 -0.521614 1 Zn gyyyz
103 0.471459 1 Zn gyzzz 94 0.149606 1 Zn gxxyz
112 0.049747 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084418D+00
MO Center= 1.7D-02, 1.6D-01, -1.1D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.736129 1 Zn gxyzz 111 -2.454362 1 Zn gxyyy
98 -1.035184 1 Zn gxyzz 96 0.378889 1 Zn gxyyy
106 0.223508 1 Zn gxxxy 91 -0.033028 1 Zn gxxxy
117 -0.028857 1 Zn gyyzz 108 -0.026365 1 Zn gxxyy
Vector 138 Occ=0.000000D+00 E= 7.084425D+00
MO Center= 1.7D-02, 1.6D-01, -7.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.027494 1 Zn gxyyz 114 -2.168454 1 Zn gxzzz
97 -1.082361 1 Zn gxyyz 99 0.332551 1 Zn gxzzz
107 -0.186703 1 Zn gxxxz 109 0.046385 1 Zn gxxyz
92 0.027546 1 Zn gxxxz 116 -0.027332 1 Zn gyyyz
Vector 139 Occ=0.000000D+00 E= 7.085043D+00
MO Center= 1.8D-02, 1.6D-01, 3.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.695432 1 Zn gxxyy 110 -3.628753 1 Zn gxxzz
119 0.702973 1 Zn gzzzz 117 -0.659178 1 Zn gyyzz
93 -0.575834 1 Zn gxxyy 95 0.550290 1 Zn gxxzz
115 -0.512096 1 Zn gyyyy 104 -0.111831 1 Zn gzzzz
102 0.095052 1 Zn gyyzz 100 0.076141 1 Zn gyyyy
Vector 140 Occ=0.000000D+00 E= 7.085063D+00
MO Center= 1.8D-02, 1.6D-01, 4.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.323835 1 Zn gxxyz 118 -1.644003 1 Zn gyzzz
94 -1.126070 1 Zn gxxyz 116 -0.786029 1 Zn gyyyz
103 0.253943 1 Zn gyzzz 101 0.121983 1 Zn gyyyz
112 -0.058289 1 Zn gxyyz 107 0.032058 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.095811D+00
MO Center= 1.8D-02, 1.6D-01, 8.3D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548154 1 Zn gxxxy 113 -2.963554 1 Zn gxyzz
111 -2.388344 1 Zn gxyyy 91 -0.528814 1 Zn gxxxy
98 0.470515 1 Zn gxyzz 96 0.382091 1 Zn gxyyy
31 -0.145279 1 Zn dxy 37 0.123213 1 Zn dxy
49 0.092317 1 Zn dxy 189 0.083947 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098087D+00
MO Center= 1.8D-02, 1.6D-01, -7.8D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549900 1 Zn gxxxz 114 -2.654530 1 Zn gxzzz
112 -2.174587 1 Zn gxyyz 92 -0.529136 1 Zn gxxxz
99 0.422813 1 Zn gxzzz 97 0.349048 1 Zn gxyyz
32 -0.144489 1 Zn dxz 38 0.122764 1 Zn dxz
50 0.092291 1 Zn dxz 190 0.084323 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178688D+00
MO Center= 1.7D-02, 1.6D-01, -6.9D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.870454 1 Zn gxxzz 108 2.760030 1 Zn gxxyy
105 -1.511297 1 Zn gxxxx 117 -0.978975 1 Zn gyyzz
3 0.744990 1 Zn s 48 -0.668816 1 Zn dxx
4 0.645493 1 Zn s 5 0.644967 1 Zn s
95 -0.608805 1 Zn gxxzz 93 -0.591933 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045248D+00
MO Center= 1.8D-02, 1.6D-01, -1.3D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.384238 1 Zn s 3 27.334524 1 Zn s
6 -24.372162 1 Zn s 48 20.214183 1 Zn dxx
51 19.800396 1 Zn dyy 53 19.799911 1 Zn dzz
108 -17.454334 1 Zn gxxyy 110 -17.455835 1 Zn gxxzz
117 -17.449140 1 Zn gyyzz 39 -11.917561 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.202401D+01
MO Center= -9.0D-01, 1.6D-01, -2.4D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.310505 2 S s 125 3.224222 2 S s
161 -2.824632 3 S s 122 -2.670314 2 S s
145 -2.035946 2 S dxx 148 -2.027087 2 S dyy
150 -2.026744 2 S dzz 159 1.735302 3 S s
162 -1.689630 3 S s 154 -1.508715 2 S dyy
Vector 146 Occ=0.000000D+00 E= 1.208654D+01
MO Center= 8.8D-01, 1.5D-01, -1.9D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.389690 3 S s 161 4.239345 3 S s
125 3.247813 2 S s 124 2.739301 2 S s
159 -2.670269 3 S s 7 2.236348 1 Zn s
182 -2.086426 3 S dxx 185 -2.081236 3 S dyy
187 -2.082751 3 S dzz 122 -1.734774 2 S s
Vector 147 Occ=0.000000D+00 E= 1.542231D+01
MO Center= 1.7D-02, 1.6D-01, 1.4D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.530615 1 Zn gxxyy 115 1.515222 1 Zn gyyyy
119 -1.461559 1 Zn gzzzz 110 -1.445204 1 Zn gxxzz
39 1.354314 1 Zn dyy 41 -1.320314 1 Zn dzz
95 0.935386 1 Zn gxxzz 104 0.927633 1 Zn gzzzz
100 -0.922967 1 Zn gyyyy 93 -0.912266 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542232D+01
MO Center= 1.7D-02, 1.6D-01, 6.9D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.975894 1 Zn gxxyz 116 2.977084 1 Zn gyyyz
118 2.976626 1 Zn gyzzz 40 2.674690 1 Zn dyz
94 -1.847702 1 Zn gxxyz 101 -1.851278 1 Zn gyyyz
103 -1.850013 1 Zn gyzzz 34 -1.482615 1 Zn dyz
52 0.677143 1 Zn dyz 46 0.423854 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546406D+01
MO Center= -1.4D-01, 1.6D-01, 5.5D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.906557 1 Zn py 22 6.741774 1 Zn py
71 -5.484356 1 Zn fxxy 76 -5.466851 1 Zn fyyy
78 -5.465516 1 Zn fyzz 16 4.083374 1 Zn py
81 -3.575281 1 Zn fxxy 86 -3.582048 1 Zn fyyy
88 -3.582592 1 Zn fyzz 19 2.832483 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546613D+01
MO Center= -1.5D-01, 1.6D-01, -5.8D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.252634 1 Zn pz 23 7.036930 1 Zn pz
72 -5.725781 1 Zn fxxz 77 -5.706548 1 Zn fyyz
79 -5.705177 1 Zn fzzz 17 4.262133 1 Zn pz
82 -3.731367 1 Zn fxxz 87 -3.738723 1 Zn fyyz
89 -3.739286 1 Zn fzzz 20 2.956531 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.546768D+01
MO Center= 1.8D-01, 1.6D-01, 5.5D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.082796 1 Zn py 22 10.303110 1 Zn py
71 -8.391616 1 Zn fxxy 76 -8.352159 1 Zn fyyy
78 -8.349794 1 Zn fyzz 16 6.238940 1 Zn py
81 -5.463231 1 Zn fxxy 86 -5.473811 1 Zn fyyy
88 -5.474762 1 Zn fyzz 19 4.327873 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547020D+01
MO Center= 1.8D-01, 1.6D-01, -6.4D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.848709 1 Zn pz 23 10.103537 1 Zn pz
72 -8.230500 1 Zn fxxz 77 -8.191198 1 Zn fyyz
79 -8.188903 1 Zn fzzz 17 6.118025 1 Zn pz
82 -5.356786 1 Zn fxxz 87 -5.367424 1 Zn fyyz
89 -5.368355 1 Zn fzzz 20 4.244070 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556928D+01
MO Center= -3.6D-02, 1.6D-01, -3.0D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.047930 1 Zn px 21 12.067537 1 Zn px
73 -9.965002 1 Zn fxyy 75 -9.949306 1 Zn fxzz
70 -9.664185 1 Zn fxxx 15 7.192544 1 Zn px
80 -6.316711 1 Zn fxxx 83 -6.216037 1 Zn fxyy
85 -6.222497 1 Zn fxzz 18 4.890217 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558494D+01
MO Center= 4.3D-02, 1.6D-01, -1.2D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.238920 1 Zn gyyzz 48 -1.621205 1 Zn dxx
119 1.626729 1 Zn gzzzz 115 1.612308 1 Zn gyyyy
6 1.542875 1 Zn s 12 1.403162 1 Zn px
36 -1.390122 1 Zn dxx 41 1.382693 1 Zn dzz
39 1.369864 1 Zn dyy 35 -1.274611 1 Zn dzz
Vector 155 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, -4.1D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.609983 1 Zn fyyz 77 -1.490491 1 Zn fyyz
69 -0.866787 1 Zn fzzz 87 0.623618 1 Zn fyyz
79 0.512834 1 Zn fzzz 89 -0.197368 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, -3.5D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.605123 1 Zn fyzz 78 -1.514935 1 Zn fyzz
66 -0.871646 1 Zn fyyy 88 0.605466 1 Zn fyzz
76 0.488390 1 Zn fyyy 86 -0.215520 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.8D-02, 1.6D-01, -5.1D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.137971 1 Zn fxyy 65 -2.120468 1 Zn fxzz
75 1.299890 1 Zn fxzz 73 -1.158970 1 Zn fxyy
83 0.557726 1 Zn fxyy 85 -0.457212 1 Zn fxzz
12 -0.106741 1 Zn px 21 -0.090462 1 Zn px
70 0.076067 1 Zn fxxx 15 -0.056116 1 Zn px
Vector 158 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.8D-02, 1.6D-01, -2.8D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258585 1 Zn fxyz 74 -2.458942 1 Zn fxyz
84 1.014970 1 Zn fxyz 192 -0.026417 3 S dyz
Vector 159 Occ=0.000000D+00 E= 1.564530D+01
MO Center= 4.3D-02, 1.6D-01, -5.5D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.712489 1 Zn gxxyy 110 7.727932 1 Zn gxxzz
117 7.272385 1 Zn gyyzz 6 7.119419 1 Zn s
4 -4.771175 1 Zn s 30 -4.107286 1 Zn dxx
105 4.088972 1 Zn gxxxx 33 -3.791881 1 Zn dyy
35 -3.800143 1 Zn dzz 51 -3.700826 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566905D+01
MO Center= 1.6D-02, 1.6D-01, 1.1D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.707011 1 Zn fxxy 71 -1.357844 1 Zn fxxy
81 0.867042 1 Zn fxxy 68 -0.668212 1 Zn fyzz
66 -0.659300 1 Zn fyyy 78 0.649209 1 Zn fyzz
76 0.644031 1 Zn fyyy 13 -0.337068 1 Zn py
22 -0.308763 1 Zn py 16 -0.155377 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.567114D+01
MO Center= 1.6D-02, 1.6D-01, -1.1D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707655 1 Zn fxxz 72 -1.348246 1 Zn fxxz
82 0.873668 1 Zn fxxz 69 -0.663170 1 Zn fzzz
67 -0.654629 1 Zn fyyz 79 0.656409 1 Zn fzzz
77 0.651446 1 Zn fyyz 14 -0.351202 1 Zn pz
23 -0.320854 1 Zn pz 17 -0.162743 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.584039D+01
MO Center= 1.8D-02, 1.6D-01, 9.2D-12, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.998144 1 Zn px 70 -2.689716 1 Zn fxxx
21 2.342724 1 Zn px 83 -2.045936 1 Zn fxyy
85 -2.050442 1 Zn fxzz 15 1.888900 1 Zn px
65 -1.734102 1 Zn fxzz 63 -1.715438 1 Zn fxyy
18 1.294167 1 Zn px 60 0.989263 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.703158D+01
MO Center= -1.0D+00, 1.6D-01, -1.9D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.173487 2 S py 127 -1.032702 2 S py
137 -0.811462 2 S py 167 -0.719477 3 S py
164 0.633519 3 S py 140 0.502023 2 S py
174 0.494634 3 S py 143 -0.343800 2 S py
177 -0.302101 3 S py 134 0.198488 2 S py
Vector 164 Occ=0.000000D+00 E= 1.703513D+01
MO Center= -1.8D+00, 1.7D-01, 1.4D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.310554 2 S pz 128 -1.152851 2 S pz
138 -0.907483 2 S pz 141 0.564054 2 S pz
168 -0.422032 3 S pz 144 -0.392659 2 S pz
165 0.372045 3 S pz 175 0.288075 3 S pz
135 0.235571 2 S pz 178 -0.171521 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.705710D+01
MO Center= 9.9D-01, 1.5D-01, 1.0D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.174719 3 S py 164 -1.032413 3 S py
174 -0.817181 3 S py 130 0.720751 2 S py
127 -0.633095 2 S py 177 0.517358 3 S py
137 -0.504070 2 S py 180 -0.376971 3 S py
140 0.322749 2 S py 171 0.252512 3 S py
Vector 166 Occ=0.000000D+00 E= 1.707403D+01
MO Center= 1.8D+00, 1.5D-01, -4.6D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.311405 3 S pz 165 -1.152735 3 S pz
175 -0.911490 3 S pz 178 0.574112 3 S pz
131 0.423588 2 S pz 181 -0.412335 3 S pz
128 -0.371556 2 S pz 138 -0.298379 2 S pz
172 0.267785 3 S pz 141 0.195188 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.725403D+01
MO Center= -5.0D-01, 1.6D-01, 1.3D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.098470 2 S px 24 1.049228 1 Zn px
169 -1.005505 3 S s 126 0.950009 2 S px
12 -0.889865 1 Zn px 166 -0.870500 3 S px
132 0.858867 2 S s 136 0.849302 2 S px
163 0.754370 3 S px 139 -0.713406 2 S px
Vector 168 Occ=0.000000D+00 E= 1.744251D+01
MO Center= 4.9D-01, 1.6D-01, -1.3D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.562809 3 S s 125 1.438249 2 S s
166 -1.112062 3 S px 54 -0.989931 1 Zn dxx
176 -0.962811 3 S px 163 0.951004 3 S px
173 0.919946 3 S px 129 0.884108 2 S px
139 0.786492 2 S px 126 -0.754516 2 S px
Vector 169 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, -9.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.748055 1 Zn gyyzz 117 -3.113125 1 Zn gyyzz
100 -0.988634 1 Zn gyyyy 104 -0.924973 1 Zn gzzzz
115 0.545428 1 Zn gyyyy 119 0.511164 1 Zn gzzzz
93 0.196562 1 Zn gxxyy 95 -0.187519 1 Zn gxxzz
110 0.117390 1 Zn gxxzz 108 -0.091974 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, -9.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.894278 1 Zn gyyyz 103 -3.767441 1 Zn gyzzz
116 -2.119008 1 Zn gyyyz 118 2.050741 1 Zn gyzzz
94 -0.382629 1 Zn gxxyz 109 0.208573 1 Zn gxxyz
97 0.052713 1 Zn gxyyz 112 -0.028686 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.935024D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.932736 1 Zn gxyzz 113 -4.318281 1 Zn gxyzz
96 -2.892612 1 Zn gxyyy 111 1.573138 1 Zn gxyyy
91 0.249991 1 Zn gxxxy 106 -0.137522 1 Zn gxxxy
93 -0.040095 1 Zn gxxyy 95 0.033481 1 Zn gxxzz
102 -0.033573 1 Zn gyyzz
Vector 172 Occ=0.000000D+00 E= 1.935024D+01
MO Center= 1.7D-02, 1.6D-01, -1.0D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.276778 1 Zn gxyyz 112 -4.503483 1 Zn gxyyz
99 -2.555134 1 Zn gxzzz 114 1.391509 1 Zn gxzzz
92 -0.205238 1 Zn gxxxz 107 0.112946 1 Zn gxxxz
94 0.072772 1 Zn gxxyz 109 -0.039613 1 Zn gxxyz
101 -0.035058 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935145D+01
MO Center= 1.7D-02, 1.6D-01, -5.6D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.412600 1 Zn gxxyy 95 -4.273820 1 Zn gxxzz
108 -2.403279 1 Zn gxxyy 110 2.324766 1 Zn gxxzz
104 0.756879 1 Zn gzzzz 100 -0.689987 1 Zn gyyyy
119 -0.412850 1 Zn gzzzz 115 0.373980 1 Zn gyyyy
102 -0.271981 1 Zn gyyzz 117 0.145592 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935147D+01
MO Center= 1.7D-02, 1.6D-01, -3.5D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.687920 1 Zn gxxyz 109 -4.728863 1 Zn gxxyz
103 -1.615901 1 Zn gyzzz 101 -1.278330 1 Zn gyyyz
118 0.878843 1 Zn gyzzz 116 0.695091 1 Zn gyyyz
97 -0.091159 1 Zn gxyyz 112 0.049609 1 Zn gxyyz
92 0.038751 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935834D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.098928 1 Zn gxxxy 98 -3.557790 1 Zn gxyzz
96 -2.897494 1 Zn gxyyy 106 -2.250512 1 Zn gxxxy
113 1.923423 1 Zn gxyzz 111 1.564008 1 Zn gxyyy
93 -0.093690 1 Zn gxxyy 108 0.050822 1 Zn gxxyy
37 -0.037328 1 Zn dxy 189 -0.035099 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.936012D+01
MO Center= 1.7D-02, 1.6D-01, 1.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.101754 1 Zn gxxxz 99 -3.200319 1 Zn gxzzz
97 -2.658259 1 Zn gxyyz 107 -2.251977 1 Zn gxxxz
114 1.729042 1 Zn gxzzz 112 1.433972 1 Zn gxyyz
94 -0.078784 1 Zn gxxyz 109 0.043027 1 Zn gxxyz
38 -0.037288 1 Zn dxz 190 -0.035164 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941195D+01
MO Center= 1.7D-02, 1.6D-01, -4.5D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.936834 1 Zn gxxzz 93 3.778745 1 Zn gxxyy
110 -2.205333 1 Zn gxxzz 108 -2.119206 1 Zn gxxyy
90 -1.323938 1 Zn gxxxx 102 -0.990195 1 Zn gyyzz
105 0.755019 1 Zn gxxxx 104 -0.509141 1 Zn gzzzz
48 0.497341 1 Zn dxx 100 -0.482864 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488828D+01
MO Center= 1.7D-02, 1.6D-01, -4.3D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073096 1 Zn py 71 -4.078253 1 Zn fxxy
76 -4.082819 1 Zn fyyy 78 -4.082832 1 Zn fyzz
61 -3.744934 1 Zn fxxy 66 -3.743183 1 Zn fyyy
68 -3.743204 1 Zn fyzz 22 2.948054 1 Zn py
10 1.761049 1 Zn py 16 1.751353 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.489006D+01
MO Center= 1.7D-02, 1.6D-01, 4.6D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073528 1 Zn pz 72 -4.078535 1 Zn fxxz
77 -4.083117 1 Zn fyyz 79 -4.083086 1 Zn fzzz
62 -3.744982 1 Zn fxxz 67 -3.743212 1 Zn fyyz
69 -3.743248 1 Zn fzzz 23 2.948366 1 Zn pz
11 1.761090 1 Zn pz 17 1.751544 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502977D+01
MO Center= 1.8D-02, 1.6D-01, 1.1D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.259864 1 Zn px 70 -4.232855 1 Zn fxxx
73 -4.185422 1 Zn fxyy 75 -4.185409 1 Zn fxzz
60 -3.752612 1 Zn fxxx 63 -3.768022 1 Zn fxyy
65 -3.768067 1 Zn fxzz 21 3.084979 1 Zn px
15 1.865316 1 Zn px 9 1.775688 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134648D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.347302 1 Zn dyy 47 -11.243460 1 Zn dzz
33 -8.634504 1 Zn dyy 35 8.549798 1 Zn dzz
95 -7.325703 1 Zn gxxzz 100 7.330967 1 Zn gyyyy
93 7.267291 1 Zn gxxyy 104 -7.262199 1 Zn gzzzz
110 -5.418721 1 Zn gxxzz 115 5.426125 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134649D+01
MO Center= 1.7D-02, 1.6D-01, -1.2D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591444 1 Zn dyz 34 -17.184821 1 Zn dyz
94 14.593435 1 Zn gxxyz 101 14.593592 1 Zn gyyyz
103 14.593621 1 Zn gyzzz 109 10.799005 1 Zn gxxyz
116 10.798890 1 Zn gyyyz 118 10.798867 1 Zn gyzzz
40 -9.562470 1 Zn dyz 52 0.297482 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136528D+01
MO Center= 1.7D-02, 1.6D-01, -5.6D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581892 1 Zn dxy 31 -17.237871 1 Zn dxy
91 14.593012 1 Zn gxxxy 96 14.595905 1 Zn gxyyy
98 14.595916 1 Zn gxyzz 106 10.828412 1 Zn gxxxy
111 10.824431 1 Zn gxyyy 113 10.824418 1 Zn gxyzz
37 -9.515986 1 Zn dxy 49 0.348066 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136705D+01
MO Center= 1.7D-02, 1.6D-01, 5.4D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582556 1 Zn dxz 32 -17.238381 1 Zn dxz
92 14.593443 1 Zn gxxxz 97 14.596355 1 Zn gxyyz
99 14.596366 1 Zn gxzzz 107 10.828724 1 Zn gxxxz
112 10.824733 1 Zn gxyyz 114 10.824720 1 Zn gxzzz
38 -9.516287 1 Zn dxz 50 0.348071 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140571D+01
MO Center= 1.7D-02, 1.6D-01, -1.4D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027287 1 Zn dxx 30 -10.009425 1 Zn dxx
102 -8.470078 1 Zn gyyzz 90 8.406243 1 Zn gxxxx
47 -6.591426 1 Zn dzz 45 -6.415649 1 Zn dyy
117 -6.348109 1 Zn gyyzz 105 6.268061 1 Zn gxxxx
36 -5.434307 1 Zn dxx 35 5.119154 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674085D+01
MO Center= 1.7D-02, 1.6D-01, -1.0D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978304 1 Zn gxxyy 110 27.979952 1 Zn gxxzz
117 27.973036 1 Zn gyyzz 30 -21.148967 1 Zn dxx
33 -21.147675 1 Zn dyy 35 -21.150282 1 Zn dzz
93 20.627853 1 Zn gxxyy 95 20.630057 1 Zn gxxzz
102 20.624343 1 Zn gyyzz 6 17.223789 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430589D+01
MO Center= 1.7D-02, 1.6D-01, -6.3D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955793 1 Zn s 30 -26.473071 1 Zn dxx
33 -26.403901 1 Zn dyy 35 -26.403827 1 Zn dzz
108 25.679061 1 Zn gxxyy 110 25.679016 1 Zn gxxzz
117 25.651757 1 Zn gyyzz 3 20.813570 1 Zn s
6 20.207014 1 Zn s 5 -15.779085 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942705D+02
MO Center= -1.2D+00, 1.6D-01, 4.0D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.713338 2 S s 122 -1.527094 2 S s
120 -1.365375 2 S s 124 1.028065 2 S s
158 -0.930019 3 S s 159 0.828139 3 S s
125 0.809853 2 S s 123 0.753194 2 S s
157 0.741254 3 S s 161 -0.566567 3 S s
Vector 189 Occ=0.000000D+00 E= 1.943398D+02
MO Center= 1.2D+00, 1.5D-01, -4.5D-16, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.713756 3 S s 159 -1.529384 3 S s
157 -1.365471 3 S s 162 1.052207 3 S s
161 1.013485 3 S s 121 0.930617 2 S s
122 -0.831268 2 S s 120 -0.741376 2 S s
160 0.741257 3 S s 125 0.696897 2 S s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032333 0.299645 0.000000 0.000075 0.000032 0.000000
2 S -4.187908 0.316763 0.000000 -0.000041 -0.000020 -0.000000
3 S 4.155574 0.279688 0.000000 -0.000034 -0.000012 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 23.76 |
----------------------------------------
| WALL | 0.04 | 25.92 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -2575.57785447 -1.9D-07 0.00004 0.00004 0.00194 0.00455 70329.6
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.23327 0.00004
2 Stretch 1 3 2.18195 -0.00003
3 Bend 2 1 3 179.95510 -0.00004
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.54D-06 2.51D-06 2.51D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5778539097 1.37D-03 2.05D-04 66769.5
2 -2575.5778544551 9.12D-05 3.05D-05 66853.2
Total DFT energy = -2575.577854455095
One electron energy = -4088.025615578764
Coulomb energy = 1373.906204413755
Exchange-Corr. energy = -122.281969526873
Nuclear repulsion energy = 260.823526236787
Numeric. integr. density = 60.999999956615
Total iterative time = 96.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475182D+02
MO Center= 1.7D-02, 1.6D-01, -7.2D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914751D+01
MO Center= -2.2D+00, 1.7D-01, 3.3D-15, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654166 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910381D+01
MO Center= 2.2D+00, 1.5D-01, 3.4D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654161 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246621D+01
MO Center= 1.7D-02, 1.6D-01, -2.2D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986446 1 Zn s 3 -0.045041 1 Zn s
4 0.033503 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744368D+01
MO Center= 1.7D-02, 1.6D-01, 2.4D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998884 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744349D+01
MO Center= 1.7D-02, 1.6D-01, -2.2D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998892 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744202D+01
MO Center= 1.7D-02, 1.6D-01, -3.6D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998861 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.227767D+00
MO Center= -2.2D+00, 1.7D-01, 5.4D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588993 2 S s 122 0.522344 2 S s
121 -0.320713 2 S s 120 -0.119651 2 S s
124 0.026782 2 S s
Vector 9 Occ=1.000000D+00 E=-8.185306D+00
MO Center= 2.2D+00, 1.5D-01, 5.6D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590234 3 S s 159 0.521365 3 S s
158 -0.320583 3 S s 157 -0.119614 3 S s
161 0.026773 3 S s
Vector 10 Occ=1.000000D+00 E=-6.196610D+00
MO Center= -2.2D+00, 1.7D-01, -3.1D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.706896 2 S py 127 0.378458 2 S py
137 0.059699 2 S py
Vector 11 Occ=1.000000D+00 E=-6.190116D+00
MO Center= -2.2D+00, 1.7D-01, 1.3D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707053 2 S pz 128 0.378568 2 S pz
138 0.059196 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.182712D+00
MO Center= -2.2D+00, 1.7D-01, -1.2D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707025 2 S px 126 0.378462 2 S px
136 0.060145 2 S px
Vector 13 Occ=1.000000D+00 E=-6.145828D+00
MO Center= 2.2D+00, 1.5D-01, 7.7D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707386 3 S pz 165 0.378400 3 S pz
175 0.058861 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.143823D+00
MO Center= 2.2D+00, 1.5D-01, -4.4D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707215 3 S px 163 0.378179 3 S px
173 0.060481 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141814D+00
MO Center= 2.2D+00, 1.5D-01, -5.1D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707915 3 S py 164 0.377516 3 S py
174 0.059434 3 S py
Vector 16 Occ=1.000000D+00 E=-5.099874D+00
MO Center= 1.6D-02, 1.6D-01, -4.3D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622060 1 Zn s 4 0.315082 1 Zn s
5 -0.146019 1 Zn s 30 0.145886 1 Zn dxx
33 0.145996 1 Zn dyy 35 0.145762 1 Zn dzz
6 0.087488 1 Zn s 48 0.069405 1 Zn dxx
51 0.069111 1 Zn dyy 53 0.069114 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.491287D+00
MO Center= 1.7D-02, 1.6D-01, 3.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984763 1 Zn py 19 -0.026559 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.490547D+00
MO Center= 1.7D-02, 1.6D-01, -3.2D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984897 1 Zn pz 20 -0.026607 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.488924D+00
MO Center= 1.7D-02, 1.6D-01, -3.3D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985632 1 Zn px 18 -0.028104 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.707674D-01
MO Center= -2.0D+00, 1.7D-01, -3.0D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714365 2 S s 123 -0.361430 2 S s
125 0.277052 2 S s 122 -0.220548 2 S s
30 0.136382 1 Zn dxx 121 0.102398 2 S s
154 0.063876 2 S dyy 33 -0.061139 1 Zn dyy
35 -0.061429 1 Zn dzz 139 0.056222 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947063D-01
MO Center= 1.8D+00, 1.5D-01, -4.0D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658229 3 S s 160 -0.341202 3 S s
162 0.296666 3 S s 159 -0.214082 3 S s
30 0.209556 1 Zn dxx 33 -0.101405 1 Zn dyy
124 -0.100732 2 S s 158 0.098785 3 S s
35 -0.098135 1 Zn dzz 188 0.069263 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715611D-01
MO Center= 1.2D-02, 1.6D-01, 2.8D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631396 1 Zn dxz 50 0.221751 1 Zn dxz
141 -0.042649 2 S pz 178 0.034298 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708194D-01
MO Center= 6.0D-03, 1.6D-01, -3.4D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631346 1 Zn dxy 49 0.224343 1 Zn dxy
140 -0.047872 2 S py 43 0.033789 1 Zn dxy
177 0.025417 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689483D-01
MO Center= 1.9D-02, 1.6D-01, 7.4D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884723 1 Zn dyy 35 -0.758570 1 Zn dzz
30 -0.120152 1 Zn dxx 51 0.111249 1 Zn dyy
53 -0.091274 1 Zn dzz 161 0.028203 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688549D-01
MO Center= 1.7D-02, 1.6D-01, -8.7D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658892 1 Zn dyz 52 0.204351 1 Zn dyz
46 0.035395 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641118D-01
MO Center= 1.0D-01, 1.6D-01, -2.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872949 1 Zn dxx 35 -0.565791 1 Zn dzz
33 -0.339113 1 Zn dyy 161 -0.197488 3 S s
124 -0.123974 2 S s 48 0.103840 1 Zn dxx
160 0.096393 3 S s 53 -0.084942 1 Zn dzz
139 0.082620 2 S px 159 0.062286 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842188D-01
MO Center= -1.2D+00, 1.6D-01, -8.3D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437678 2 S px 4 -0.337261 1 Zn s
136 0.217274 2 S px 125 -0.193357 2 S s
3 -0.163998 1 Zn s 35 0.162324 1 Zn dzz
33 0.153396 1 Zn dyy 129 -0.150972 2 S px
176 -0.144913 3 S px 162 -0.141897 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616424D-01
MO Center= -2.1D+00, 1.7D-01, 1.6D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631324 2 S py 137 0.304808 2 S py
143 0.249464 2 S py 130 -0.207475 2 S py
31 0.194376 1 Zn dxy 127 -0.109012 2 S py
134 -0.076908 2 S py 152 0.056009 2 S dxy
16 0.036973 1 Zn py 19 0.033691 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461606D-01
MO Center= -2.1D+00, 1.7D-01, -2.9D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620512 2 S pz 138 0.301341 2 S pz
144 0.259749 2 S pz 131 -0.204769 2 S pz
32 0.169457 1 Zn dxz 128 -0.107769 2 S pz
135 -0.079257 2 S pz 178 0.060530 3 S pz
153 0.053899 2 S dxz 181 0.042875 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.309929D-01
MO Center= 1.1D+00, 1.5D-01, 8.7D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454195 3 S px 139 0.288722 2 S px
173 0.234931 3 S px 179 0.171731 3 S px
166 -0.161502 3 S px 162 0.143731 3 S s
4 0.142035 1 Zn s 136 0.141242 2 S px
161 0.132495 3 S s 15 -0.116254 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900295D-01
MO Center= 2.0D+00, 1.5D-01, 2.7D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595669 3 S pz 175 0.291744 3 S pz
181 0.285747 3 S pz 32 -0.204489 1 Zn dxz
168 -0.198786 3 S pz 165 -0.105006 3 S pz
141 -0.083382 2 S pz 172 -0.079322 3 S pz
17 0.051736 1 Zn pz 190 -0.048461 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926507D-01
MO Center= 2.0D+00, 1.5D-01, -4.4D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556162 3 S py 180 0.331256 3 S py
174 0.268431 3 S py 167 -0.187037 3 S py
31 -0.178014 1 Zn dxy 164 -0.099198 3 S py
16 0.083335 1 Zn py 171 -0.083180 3 S py
19 0.073114 1 Zn py 140 -0.050915 2 S py
Vector 33 Occ=0.000000D+00 E=-2.627091D-01
MO Center= -5.3D-02, 1.5D-01, -8.8D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474382 1 Zn s 139 0.322895 2 S px
176 -0.322955 3 S px 7 -0.320069 1 Zn s
30 -0.279251 1 Zn dxx 124 0.227837 2 S s
142 0.227234 2 S px 179 -0.207317 3 S px
161 0.192269 3 S s 173 -0.157986 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108412D-01
MO Center= -2.3D-02, 1.6D-01, -1.8D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585936 1 Zn pz 17 0.392198 1 Zn pz
20 0.329381 1 Zn pz 178 -0.191854 3 S pz
141 -0.178332 2 S pz 144 -0.162218 2 S pz
181 -0.161543 3 S pz 153 0.160590 2 S dxz
190 -0.130399 3 S dxz 175 -0.091174 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106441D-01
MO Center= 9.7D-03, 1.6D-01, 1.8D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587503 1 Zn py 16 0.391315 1 Zn py
19 0.327754 1 Zn py 177 -0.221584 3 S py
180 -0.193273 3 S py 140 -0.177476 2 S py
152 0.169502 2 S dxy 143 -0.167091 2 S py
189 -0.112662 3 S dxy 174 -0.103472 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293583D-01
MO Center= -1.4D+00, 1.6D-01, 2.9D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.397192 2 S s 7 -1.084025 1 Zn s
8 0.799220 1 Zn s 4 0.599466 1 Zn s
133 0.411282 2 S px 169 0.379070 3 S s
142 0.347210 2 S px 5 0.252382 1 Zn s
24 0.220728 1 Zn px 124 -0.213115 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169980D-01
MO Center= 9.0D-01, 1.5D-01, 6.5D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545816 1 Zn px 169 0.499872 3 S s
8 0.405295 1 Zn s 162 -0.370416 3 S s
24 0.323815 1 Zn px 7 -0.274661 1 Zn s
161 -0.230296 3 S s 4 0.222562 1 Zn s
125 0.221935 2 S s 124 0.217281 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021198D-02
MO Center= -8.2D-01, 1.6D-01, -1.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785660 1 Zn py 134 0.514947 2 S py
25 -0.319678 1 Zn py 16 -0.188245 1 Zn py
152 -0.165957 2 S dxy 19 -0.155726 1 Zn py
171 0.150204 3 S py 140 -0.121335 2 S py
55 0.103050 1 Zn dxy 189 0.083237 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.964812D-02
MO Center= -6.2D-01, 1.6D-01, 7.3D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804444 1 Zn pz 135 0.474934 2 S pz
26 -0.339407 1 Zn pz 17 -0.186455 1 Zn pz
172 0.185839 3 S pz 20 -0.154424 1 Zn pz
153 -0.150868 2 S dxz 141 -0.114641 2 S pz
190 0.098599 3 S dxz 178 -0.071490 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240724D-02
MO Center= -1.3D+00, 1.7D-01, 1.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675738 2 S px 132 1.467430 2 S s
169 -1.354850 3 S s 24 1.169975 1 Zn px
7 0.568275 1 Zn s 8 -0.513924 1 Zn s
179 0.488334 3 S px 59 -0.402538 1 Zn dzz
170 -0.388558 3 S px 57 -0.345287 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935237D-02
MO Center= 2.4D-01, 1.6D-01, 2.2D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230899 2 S pz 172 -1.005839 3 S pz
144 -0.307730 2 S pz 181 0.285498 3 S pz
29 -0.267031 1 Zn pz 56 0.194614 1 Zn dxz
141 -0.149996 2 S pz 178 0.144382 3 S pz
153 -0.093345 2 S dxz 138 -0.086220 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849739D-02
MO Center= 2.5D-01, 1.5D-01, -4.4D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274867 2 S py 171 -0.936973 3 S py
28 -0.381541 1 Zn py 143 -0.302963 2 S py
180 0.298215 3 S py 55 0.200522 1 Zn dxy
140 -0.149089 2 S py 177 0.147947 3 S py
152 -0.103132 2 S dxy 137 -0.086899 2 S py
Vector 43 Occ=0.000000D+00 E=-5.647865D-02
MO Center= 1.5D+00, 1.6D-01, 2.1D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.284713 2 S s 169 -4.805257 3 S s
24 4.198400 1 Zn px 170 2.531249 3 S px
133 1.766733 2 S px 142 0.798891 2 S px
27 0.557880 1 Zn px 8 -0.396325 1 Zn s
15 0.370588 1 Zn px 125 0.304821 2 S s
Vector 44 Occ=0.000000D+00 E=-4.260647D-02
MO Center= -1.1D-01, 1.6D-01, 6.3D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663986 1 Zn dyz 155 0.363873 2 S dyz
192 0.203352 3 S dyz 52 -0.166811 1 Zn dyz
40 -0.145956 1 Zn dyz 34 -0.115972 1 Zn dyz
149 0.088283 2 S dyz 116 -0.053952 1 Zn gyyyz
118 -0.053997 1 Zn gyzzz 186 0.053657 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208022D-02
MO Center= -1.3D-01, 1.6D-01, -2.0D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854520 1 Zn dyy 59 -0.799168 1 Zn dzz
132 -0.746398 2 S s 169 0.537970 3 S s
24 -0.484998 1 Zn px 133 -0.309967 2 S px
170 -0.255297 3 S px 156 -0.186594 2 S dzz
154 0.175456 2 S dyy 27 -0.101557 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475249D-02
MO Center= -6.3D-01, 1.5D-01, 7.4D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.404692 1 Zn s 8 -3.547356 1 Zn s
169 1.850102 3 S s 54 -1.608568 1 Zn dxx
59 -1.144677 1 Zn dzz 57 -1.120937 1 Zn dyy
133 -0.976781 2 S px 132 0.921554 2 S s
142 0.735356 2 S px 179 -0.724174 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138670D-02
MO Center= 6.0D-01, 1.5D-01, 1.5D-07, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.398846 3 S s 27 2.326977 1 Zn px
132 2.111054 2 S s 7 -1.264081 1 Zn s
125 -1.038440 2 S s 162 0.716126 3 S s
170 -0.687697 3 S px 8 0.669977 1 Zn s
54 0.435311 1 Zn dxx 179 0.356011 3 S px
Vector 48 Occ=0.000000D+00 E=-2.001976D-02
MO Center= 2.4D-01, 1.5D-01, -9.8D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961787 3 S pz 29 -1.630205 1 Zn pz
135 1.557198 2 S pz 181 -0.642345 3 S pz
26 -0.515185 1 Zn pz 144 -0.305193 2 S pz
56 0.206543 1 Zn dxz 153 -0.165856 2 S dxz
178 -0.126865 3 S pz 141 -0.096648 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894403D-02
MO Center= 3.7D-01, 1.7D-01, 7.7D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054949 3 S py 28 -1.610177 1 Zn py
134 1.449141 2 S py 180 -0.741136 3 S py
25 -0.501699 1 Zn py 55 0.279058 1 Zn dxy
143 -0.236907 2 S py 152 -0.185741 2 S dxy
177 -0.143173 3 S py 174 -0.092537 3 S py
Vector 50 Occ=0.000000D+00 E=-1.943824D-03
MO Center= 6.0D-02, 1.5D-01, -3.5D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.259909 1 Zn dxy 143 0.849903 2 S py
180 -0.796818 3 S py 134 -0.586500 2 S py
152 -0.481051 2 S dxy 189 -0.323795 3 S dxy
25 0.260715 1 Zn py 31 -0.196387 1 Zn dxy
28 0.175836 1 Zn py 146 -0.154581 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.624480D-03
MO Center= 4.3D-02, 1.6D-01, 3.4D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267640 1 Zn dxz 144 0.846551 2 S pz
181 -0.814727 3 S pz 135 -0.490011 2 S pz
153 -0.457047 2 S dxz 190 -0.368443 3 S dxz
32 -0.195688 1 Zn dxz 147 -0.149474 2 S dxz
29 0.136991 1 Zn pz 26 0.134110 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163159D-02
MO Center= -8.8D-02, 1.5D-01, -2.1D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.400216 1 Zn s 169 -9.899939 3 S s
132 -7.156326 2 S s 170 3.922360 3 S px
133 -3.793735 2 S px 8 -1.681955 1 Zn s
24 1.076201 1 Zn px 57 -1.006944 1 Zn dyy
59 -0.987399 1 Zn dzz 179 0.689721 3 S px
Vector 53 Occ=0.000000D+00 E= 3.515741D-02
MO Center= 3.1D-01, 1.6D-01, -6.3D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.339507 2 S s 24 5.116376 1 Zn px
7 -4.091968 1 Zn s 169 -3.858733 3 S s
142 1.871828 2 S px 179 1.698133 3 S px
27 1.462975 1 Zn px 125 1.093845 2 S s
170 -1.070845 3 S px 15 0.987240 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674950D-02
MO Center= 1.6D-02, 1.7D-01, 6.8D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677867 1 Zn py 16 -0.911369 1 Zn py
171 -0.753933 3 S py 19 -0.742712 1 Zn py
134 -0.665202 2 S py 28 -0.614483 1 Zn py
13 -0.304382 1 Zn py 88 0.278232 1 Zn fyzz
86 0.275596 1 Zn fyyy 81 0.236058 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.821522D-02
MO Center= 2.4D-02, 1.6D-01, -5.9D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684350 1 Zn pz 17 -0.910128 1 Zn pz
20 -0.741648 1 Zn pz 172 -0.741605 3 S pz
135 -0.689228 2 S pz 29 -0.603978 1 Zn pz
14 -0.304256 1 Zn pz 89 0.278260 1 Zn fzzz
87 0.275692 1 Zn fyyz 82 0.235587 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.412049D-02
MO Center= -1.7D+00, 1.7D-01, -4.7D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.279957 1 Zn px 132 14.266537 2 S s
169 -14.282319 3 S s 133 5.592598 2 S px
170 4.267773 3 S px 7 2.177419 1 Zn s
162 -1.328901 3 S s 179 1.243476 3 S px
59 -1.036045 1 Zn dzz 57 -1.001085 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864721D-02
MO Center= 1.8D+00, 1.5D-01, 3.2D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.980837 3 S s 24 6.793017 1 Zn px
132 5.717959 2 S s 170 3.891241 3 S px
7 -2.995355 1 Zn s 162 2.446428 3 S s
125 2.349553 2 S s 57 2.280123 1 Zn dyy
59 2.283764 1 Zn dzz 142 2.104091 2 S px
Vector 58 Occ=0.000000D+00 E= 1.342893D-01
MO Center= -1.6D+00, 1.7D-01, 1.0D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451807 2 S dyz 58 -0.495862 1 Zn dyz
192 -0.438787 3 S dyz 149 0.332746 2 S dyz
84 -0.126767 1 Zn fxyz 186 -0.093404 3 S dyz
52 0.039677 1 Zn dyz 40 0.036347 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.348951D-01
MO Center= -1.7D+00, 1.7D-01, -7.9D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744910 2 S dyy 156 -0.708271 2 S dzz
7 0.539479 1 Zn s 57 -0.418012 1 Zn dyy
142 -0.254952 2 S px 169 -0.243902 3 S s
162 -0.234434 3 S s 193 0.227980 3 S dzz
179 0.220479 3 S px 4 -0.201074 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587672D-01
MO Center= -1.8D+00, 1.7D-01, 2.0D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758436 2 S py 134 -2.449974 2 S py
140 -0.815886 2 S py 180 -0.811249 3 S py
28 0.482608 1 Zn py 171 0.394552 3 S py
152 -0.391207 2 S dxy 177 0.332520 3 S py
49 0.147821 1 Zn dxy 25 0.132418 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619176D-01
MO Center= -1.4D+00, 1.6D-01, -1.9D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.641015 2 S pz 135 -2.269144 2 S pz
181 -1.201187 3 S pz 141 -0.791517 2 S pz
172 0.758131 3 S pz 178 0.421213 3 S pz
29 0.356421 1 Zn pz 153 -0.333060 2 S dxz
50 0.149429 1 Zn dxz 138 -0.124700 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755331D-01
MO Center= -4.4D-01, 1.6D-01, -1.3D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.619180 1 Zn s 54 -7.933152 1 Zn dxx
57 -3.918223 1 Zn dyy 59 -3.902700 1 Zn dzz
142 3.704488 2 S px 179 -3.156676 3 S px
8 -3.042934 1 Zn s 162 3.045515 3 S s
125 2.574160 2 S s 132 2.390319 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924593D-01
MO Center= 1.3D+00, 1.5D-01, 3.1D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575913 3 S pz 172 2.408939 3 S pz
135 1.281958 2 S pz 144 -1.011224 2 S pz
29 -0.852189 1 Zn pz 178 0.729961 3 S pz
190 -0.634460 3 S dxz 153 0.593893 2 S dxz
141 0.275298 2 S pz 56 0.219402 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.989045D-01
MO Center= 1.6D+00, 1.5D-01, -1.9D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730316 3 S py 171 -2.443551 3 S py
134 -0.935574 2 S py 177 -0.797546 3 S py
28 0.779585 1 Zn py 189 0.616359 3 S dxy
152 -0.589713 2 S dxy 143 0.573614 2 S py
55 -0.371021 1 Zn dxy 25 0.183115 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234436D-01
MO Center= 1.7D+00, 1.5D-01, 8.7D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483609 3 S dyz 58 -0.664597 1 Zn dyz
155 0.409206 2 S dyz 186 0.328676 3 S dyz
149 0.101236 2 S dyz 84 0.092737 1 Zn fxyz
52 0.071523 1 Zn dyz 40 0.049238 1 Zn dyz
109 0.025732 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274368D-01
MO Center= 1.8D+00, 1.5D-01, 3.3D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.221589 3 S s 7 -0.938450 1 Zn s
24 -0.937970 1 Zn px 193 -0.755736 3 S dzz
191 0.723195 3 S dyy 132 -0.643923 2 S s
59 0.564377 1 Zn dzz 179 -0.509131 3 S px
142 -0.309387 2 S px 156 -0.195728 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400734D-01
MO Center= 4.3D-01, 1.5D-01, -3.7D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.586559 1 Zn px 169 -14.293277 3 S s
132 12.259943 2 S s 179 4.267351 3 S px
142 3.501438 2 S px 162 -1.852823 3 S s
27 1.677536 1 Zn px 170 1.574832 3 S px
133 1.307239 2 S px 54 0.999826 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.572912D-01
MO Center= -1.7D-01, 1.6D-01, 9.6D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683773 2 S pz 181 1.448564 3 S pz
172 -1.256272 3 S pz 135 -1.247764 2 S pz
153 0.987885 2 S dxz 190 -0.763885 3 S dxz
56 0.484793 1 Zn dxz 17 -0.479398 1 Zn pz
29 0.475316 1 Zn pz 178 -0.456061 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574700D-01
MO Center= -2.5D-01, 1.6D-01, -7.7D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770823 2 S py 180 1.376725 3 S py
134 -1.264203 2 S py 171 -1.260773 3 S py
152 1.029173 2 S dxy 55 0.775261 1 Zn dxy
189 -0.677578 3 S dxy 177 -0.487662 3 S py
28 0.482791 1 Zn py 16 -0.465107 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796424D-01
MO Center= -4.6D-01, 1.6D-01, 2.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.189589 1 Zn s 169 -9.688885 3 S s
125 4.894789 2 S s 24 4.834074 1 Zn px
132 -3.933392 2 S s 170 3.928077 3 S px
57 -2.592201 1 Zn dyy 59 -2.588831 1 Zn dzz
124 -1.661125 2 S s 133 -1.574596 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025096D-01
MO Center= 5.0D-01, 1.5D-01, 1.7D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.352219 1 Zn px 132 9.016191 2 S s
7 -8.272157 1 Zn s 162 -6.232098 3 S s
125 5.057182 2 S s 133 3.211316 2 S px
169 -2.199274 3 S s 161 1.958675 3 S s
188 1.600121 3 S dxx 57 1.315522 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679732D-01
MO Center= 3.5D-01, 1.6D-01, -3.0D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684274 1 Zn dxz 181 -1.785120 3 S pz
144 1.514850 2 S pz 50 -1.230243 1 Zn dxz
190 1.082620 3 S dxz 153 0.839239 2 S dxz
172 0.597140 3 S pz 32 0.564274 1 Zn dxz
135 -0.453355 2 S pz 38 -0.335458 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711961D-01
MO Center= 5.5D-01, 1.6D-01, 2.8D-07, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.623890 1 Zn dxy 180 -1.804558 3 S py
143 1.432994 2 S py 49 -1.250071 1 Zn dxy
189 1.148129 3 S dxy 152 0.746619 2 S dxy
171 0.616052 3 S py 31 0.577229 1 Zn dxy
134 -0.411328 2 S py 37 -0.336544 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.900740D-01
MO Center= -1.5D-01, 1.6D-01, 1.0D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.503224 1 Zn dxx 4 2.558608 1 Zn s
5 2.404695 1 Zn s 169 -2.128661 3 S s
132 -1.788247 2 S s 57 1.670006 1 Zn dyy
59 1.647866 1 Zn dzz 133 -1.258132 2 S px
170 1.237491 3 S px 162 -0.999833 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019552D-01
MO Center= 1.6D-02, 1.6D-01, 7.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709826 1 Zn dyz 58 -1.548066 1 Zn dyz
34 -1.363290 1 Zn dyz 40 0.659048 1 Zn dyz
109 0.275760 1 Zn gxxyz 116 0.275373 1 Zn gyyyz
118 0.275000 1 Zn gyzzz 46 -0.218604 1 Zn dyz
103 0.025126 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.020908D-01
MO Center= 1.6D-02, 1.6D-01, -1.9D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.369892 1 Zn dyy 53 -1.339505 1 Zn dzz
57 -0.811680 1 Zn dyy 59 0.736528 1 Zn dzz
35 0.697733 1 Zn dzz 33 -0.665186 1 Zn dyy
41 -0.338517 1 Zn dzz 39 0.320340 1 Zn dyy
162 -0.188940 3 S s 125 -0.145776 2 S s
Vector 77 Occ=0.000000D+00 E= 5.385554D-01
MO Center= -9.0D-01, 1.6D-01, -3.7D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.243236 2 S s 162 11.292001 3 S s
54 -8.292370 1 Zn dxx 4 6.054539 1 Zn s
142 4.884434 2 S px 5 4.616730 1 Zn s
179 -2.960754 3 S px 124 -2.920184 2 S s
59 2.146757 1 Zn dzz 57 2.124744 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.608895D-01
MO Center= 9.3D-01, 1.5D-01, -8.9D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.819859 3 S s 179 -3.770032 3 S px
4 3.620676 1 Zn s 5 3.371268 1 Zn s
7 -2.904583 1 Zn s 15 -2.865798 1 Zn px
57 2.278149 1 Zn dyy 59 2.278459 1 Zn dzz
18 -2.213155 1 Zn px 125 -2.219246 2 S s
Vector 79 Occ=0.000000D+00 E= 6.066526D-01
MO Center= 9.3D-02, 1.6D-01, 2.7D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.791956 1 Zn dxy 31 -1.293837 1 Zn dxy
55 -1.229062 1 Zn dxy 189 0.801149 3 S dxy
152 0.649728 2 S dxy 37 0.623618 1 Zn dxy
111 0.261384 1 Zn gxyyy 113 0.260856 1 Zn gxyzz
106 0.250459 1 Zn gxxxy 171 0.230393 3 S py
Vector 80 Occ=0.000000D+00 E= 6.085646D-01
MO Center= 6.5D-02, 1.6D-01, -2.6D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.802730 1 Zn dxz 32 -1.297199 1 Zn dxz
56 -1.250156 1 Zn dxz 190 0.772384 3 S dxz
153 0.658308 2 S dxz 38 0.624580 1 Zn dxz
112 0.262392 1 Zn gxyyz 114 0.261858 1 Zn gxzzz
107 0.251576 1 Zn gxxxz 172 0.232951 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.250182D-01
MO Center= 2.2D-01, 1.6D-01, -1.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.548750 1 Zn s 54 -12.453398 1 Zn dxx
162 9.325056 3 S s 5 -8.198336 1 Zn s
57 -7.581456 1 Zn dyy 59 -7.586024 1 Zn dzz
125 6.943550 2 S s 4 -6.381630 1 Zn s
179 -3.477461 3 S px 3 -3.277412 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.512834D-01
MO Center= 1.7D-02, 1.6D-01, -1.1D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.567352 1 Zn fxxy 16 1.552647 1 Zn py
25 -1.391286 1 Zn py 86 -1.386671 1 Zn fyyy
88 -1.382421 1 Zn fyzz 19 0.972452 1 Zn py
13 0.877990 1 Zn py 171 0.384458 3 S py
134 0.363128 2 S py 22 -0.353389 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.552680D-01
MO Center= 1.6D-02, 1.6D-01, 1.0D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.567758 1 Zn fxxz 17 1.551916 1 Zn pz
26 -1.388272 1 Zn pz 87 -1.388334 1 Zn fyyz
89 -1.383457 1 Zn fzzz 20 0.971522 1 Zn pz
14 0.877587 1 Zn pz 172 0.382349 3 S pz
135 0.362914 2 S pz 23 -0.353337 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.113392D-01
MO Center= 7.8D-02, 1.6D-01, -4.9D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.526377 1 Zn px 169 -7.129128 3 S s
132 6.265798 2 S s 170 2.191607 3 S px
15 -1.992042 1 Zn px 133 1.864137 2 S px
80 1.706138 1 Zn fxxx 83 1.675367 1 Zn fxyy
85 1.669207 1 Zn fxzz 125 1.618644 2 S s
Vector 85 Occ=0.000000D+00 E= 9.793963D-01
MO Center= 2.4D-02, 1.6D-01, -7.4D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.883584 1 Zn s 5 4.323626 1 Zn s
54 3.459264 1 Zn dxx 132 -2.853971 2 S s
7 2.708848 1 Zn s 48 -2.474036 1 Zn dxx
125 2.478470 2 S s 162 2.437148 3 S s
169 -2.146915 3 S s 57 1.856468 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.264560D+00
MO Center= -4.8D-01, 1.6D-01, 2.1D-09, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.718398 2 S s 162 -6.475053 3 S s
24 3.151717 1 Zn px 151 -3.085385 2 S dxx
154 -3.053285 2 S dyy 156 -3.045772 2 S dzz
191 2.290196 3 S dyy 193 2.294731 3 S dzz
188 2.222358 3 S dxx 123 -1.220927 2 S s
Vector 87 Occ=0.000000D+00 E= 1.341264D+00
MO Center= -7.9D-01, 1.6D-01, 1.0D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.377653 2 S py 143 -1.315048 2 S py
81 1.290634 1 Zn fxxy 137 -1.238137 2 S py
134 0.882574 2 S py 180 -0.715413 3 S py
177 0.608885 3 S py 174 -0.584749 3 S py
171 0.554667 3 S py 86 -0.511291 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.345775D+00
MO Center= -5.2D-01, 1.6D-01, -1.1D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.329396 1 Zn fxxz 141 1.260205 2 S pz
144 -1.221923 2 S pz 138 -1.137994 2 S pz
135 0.834045 2 S pz 181 -0.836204 3 S pz
178 0.754252 3 S pz 175 -0.708978 3 S pz
172 0.622851 3 S pz 87 -0.546281 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.376345D+00
MO Center= 1.6D-02, 1.6D-01, -1.9D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.951116 1 Zn fxyz 74 -0.273817 1 Zn fxyz
149 0.243148 2 S dyz 186 -0.228715 3 S dyz
64 0.108671 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.376390D+00
MO Center= 1.6D-02, 1.6D-01, 8.8D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.987268 1 Zn fxyy 85 -1.963258 1 Zn fxzz
125 0.211167 2 S s 162 0.201490 3 S s
73 -0.137254 1 Zn fxyy 7 0.136250 1 Zn s
75 0.136495 1 Zn fxzz 150 -0.131175 2 S dzz
185 -0.121782 3 S dyy 54 -0.117565 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 1.384840D+00
MO Center= 1.7D-02, 1.6D-01, 2.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.458464 1 Zn fyzz 86 -0.822044 1 Zn fyyy
78 -0.166113 1 Zn fyzz 19 0.074291 1 Zn py
16 -0.069110 1 Zn py 68 0.067878 1 Zn fyzz
76 0.055289 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.384842D+00
MO Center= 1.7D-02, 1.6D-01, 2.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.447796 1 Zn fyyz 89 -0.832657 1 Zn fzzz
77 -0.167362 1 Zn fyyz 20 0.077665 1 Zn pz
67 0.067596 1 Zn fyyz 17 -0.064523 1 Zn pz
79 0.054036 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.432388D+00
MO Center= 4.7D-01, 1.5D-01, 7.5D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.222012 3 S s 125 12.029301 2 S s
7 6.901224 1 Zn s 54 -6.463108 1 Zn dxx
188 -4.011255 3 S dxx 191 -3.449213 3 S dyy
193 -3.456806 3 S dzz 151 -3.287011 2 S dxx
132 -2.831226 2 S s 154 -2.803176 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.442854D+00
MO Center= 1.8D-01, 1.6D-01, 2.7D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.453289 3 S pz 141 1.353309 2 S pz
175 1.303923 3 S pz 181 1.215301 3 S pz
138 -1.181327 2 S pz 144 -1.073910 2 S pz
172 -0.668432 3 S pz 135 0.564836 2 S pz
82 -0.423577 1 Zn fxxz 50 0.419544 1 Zn dxz
Vector 95 Occ=0.000000D+00 E= 1.445988D+00
MO Center= 2.5D-01, 1.6D-01, -2.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.422648 3 S py 140 -1.291835 2 S py
174 -1.295781 3 S py 180 -1.207227 3 S py
137 1.118439 2 S py 143 1.013991 2 S py
171 0.669417 3 S py 81 0.661549 1 Zn fxxy
134 -0.525558 2 S py 49 -0.397909 1 Zn dxy
Vector 96 Occ=0.000000D+00 E= 1.550082D+00
MO Center= -2.8D-01, 1.6D-01, 8.5D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.160649 1 Zn s 5 2.396528 1 Zn s
169 2.232061 3 S s 7 -2.109072 1 Zn s
24 -1.954561 1 Zn px 132 -1.762946 2 S s
54 1.664214 1 Zn dxx 142 -1.561827 2 S px
57 1.553323 1 Zn dyy 59 1.554553 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597706D+00
MO Center= 1.3D-01, 1.6D-01, -7.7D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.432241 1 Zn s 5 11.211767 1 Zn s
7 -9.438643 1 Zn s 54 8.781776 1 Zn dxx
57 7.413683 1 Zn dyy 59 7.413235 1 Zn dzz
3 6.971077 1 Zn s 48 5.963614 1 Zn dxx
51 5.173964 1 Zn dyy 53 5.171440 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.600645D+00
MO Center= 3.4D-01, 1.6D-01, 6.7D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.755915 1 Zn fxxz 178 -1.251747 3 S pz
175 1.021190 3 S pz 181 0.996050 3 S pz
141 -0.917444 2 S pz 144 0.771031 2 S pz
138 0.737080 2 S pz 172 -0.651595 3 S pz
135 -0.521782 2 S pz 89 -0.510999 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.602170D+00
MO Center= 5.3D-01, 1.6D-01, -1.0D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.710739 1 Zn fxxy 177 -1.344557 3 S py
174 1.109990 3 S py 180 1.067328 3 S py
140 -0.840199 2 S py 143 0.716508 2 S py
171 -0.692164 3 S py 137 0.669870 2 S py
88 -0.497457 1 Zn fyzz 86 -0.492132 1 Zn fyyy
Vector 100 Occ=0.000000D+00 E= 1.832246D+00
MO Center= -1.5D+00, 1.7D-01, 1.3D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.971740 1 Zn dxx 48 1.768747 1 Zn dxx
162 -1.635513 3 S s 139 -1.342881 2 S px
125 -1.292658 2 S s 4 1.285871 1 Zn s
176 1.215311 3 S px 3 0.916914 1 Zn s
148 0.862658 2 S dyy 169 -0.820839 3 S s
Vector 101 Occ=0.000000D+00 E= 1.834858D+00
MO Center= -2.2D+00, 1.7D-01, -1.5D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.901452 2 S dyz 155 -1.221547 2 S dyz
84 -0.588365 1 Zn fxyz 58 0.147082 1 Zn dyz
186 -0.042594 3 S dyz
Vector 102 Occ=0.000000D+00 E= 1.839223D+00
MO Center= -9.7D-01, 1.6D-01, -1.3D-08, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.413884 1 Zn dxx 48 2.291307 1 Zn dxx
162 -1.969984 3 S s 139 -1.744542 2 S px
176 1.592931 3 S px 4 1.529569 1 Zn s
125 -1.505373 2 S s 3 1.126605 1 Zn s
169 -1.023037 3 S s 136 0.909394 2 S px
Vector 103 Occ=0.000000D+00 E= 1.902621D+00
MO Center= 2.2D+00, 1.5D-01, -4.0D-11, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.907028 3 S dyz 192 -1.217905 3 S dyz
84 0.530695 1 Zn fxyz 58 0.151299 1 Zn dyz
149 0.073560 2 S dyz 155 -0.055494 2 S dyz
Vector 104 Occ=0.000000D+00 E= 1.904242D+00
MO Center= 2.2D+00, 1.5D-01, 1.4D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.958384 3 S dzz 185 0.945573 3 S dyy
191 -0.608779 3 S dyy 193 0.607549 3 S dzz
83 0.370013 1 Zn fxyy 24 0.238711 1 Zn px
169 -0.234771 3 S s 85 -0.160025 1 Zn fxzz
132 0.149643 2 S s 139 -0.103764 2 S px
Vector 105 Occ=0.000000D+00 E= 1.961863D+00
MO Center= 4.0D-01, 1.6D-01, 3.5D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.040726 1 Zn px 169 -3.945927 3 S s
132 3.880973 2 S s 125 2.166516 2 S s
85 2.140995 1 Zn fxzz 83 2.117799 1 Zn fxyy
176 -1.843782 3 S px 15 -1.375001 1 Zn px
18 -1.030549 1 Zn px 188 1.002571 3 S dxx
Vector 106 Occ=0.000000D+00 E= 2.001036D+00
MO Center= -1.9D+00, 1.7D-01, -5.7D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.837020 2 S dxy 152 -1.577970 2 S dxy
81 0.899833 1 Zn fxxy 55 -0.456681 1 Zn dxy
49 -0.392551 1 Zn dxy 86 -0.366758 1 Zn fyyy
88 -0.367702 1 Zn fyzz 37 -0.357050 1 Zn dxy
31 0.345271 1 Zn dxy 143 -0.310562 2 S py
Vector 107 Occ=0.000000D+00 E= 2.010478D+00
MO Center= -1.9D+00, 1.7D-01, 2.0D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.820649 2 S dxz 153 -1.559703 2 S dxz
82 0.923055 1 Zn fxxz 56 -0.425687 1 Zn dxz
87 -0.376571 1 Zn fyyz 89 -0.377467 1 Zn fzzz
50 -0.361995 1 Zn dxz 38 -0.327047 1 Zn dxz
32 0.317446 1 Zn dxz 144 -0.291769 2 S pz
Vector 108 Occ=0.000000D+00 E= 2.055698D+00
MO Center= 1.8D+00, 1.5D-01, 1.5D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.842621 3 S dxz 190 -1.641322 3 S dxz
38 -0.948416 1 Zn dxz 32 0.864450 1 Zn dxz
50 -0.864373 1 Zn dxz 82 -0.595708 1 Zn fxxz
56 -0.502984 1 Zn dxz 153 -0.417123 2 S dxz
147 0.413084 2 S dxz 181 0.387891 3 S pz
Vector 109 Occ=0.000000D+00 E= 2.060854D+00
MO Center= 1.9D+00, 1.5D-01, -1.3D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.853144 3 S dxy 189 -1.646917 3 S dxy
37 -0.993022 1 Zn dxy 31 0.900160 1 Zn dxy
49 -0.880709 1 Zn dxy 81 -0.628474 1 Zn fxxy
55 -0.460856 1 Zn dxy 180 0.369064 3 S py
111 -0.354589 1 Zn gxyyy 113 -0.354762 1 Zn gxyzz
Vector 110 Occ=0.000000D+00 E= 2.085248D+00
MO Center= 1.7D-02, 1.6D-01, 1.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.677761 1 Zn dyz 34 -3.923598 1 Zn dyz
52 2.359021 1 Zn dyz 109 1.509268 1 Zn gxxyz
116 1.508137 1 Zn gyyyz 118 1.509629 1 Zn gyzzz
46 -1.369722 1 Zn dyz 58 -0.786532 1 Zn dyz
94 0.212952 1 Zn gxxyz 101 0.213384 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.085282D+00
MO Center= 1.7D-02, 1.6D-01, -6.7D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351109 1 Zn dyy 41 -2.326521 1 Zn dzz
33 -1.969304 1 Zn dyy 35 1.954200 1 Zn dzz
51 1.177088 1 Zn dyy 53 -1.181961 1 Zn dzz
115 0.759265 1 Zn gyyyy 108 0.753579 1 Zn gxxyy
110 -0.755644 1 Zn gxxzz 119 -0.749567 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.161312D+00
MO Center= 6.3D-02, 1.6D-01, 7.3D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.790268 1 Zn dxy 31 -4.064314 1 Zn dxy
49 2.726158 1 Zn dxy 111 1.533689 1 Zn gxyyy
113 1.535470 1 Zn gxyzz 106 1.524171 1 Zn gxxxy
43 -1.405995 1 Zn dxy 55 -1.359236 1 Zn dxy
183 0.318082 3 S dxy 180 0.313279 3 S py
Vector 113 Occ=0.000000D+00 E= 2.164339D+00
MO Center= 5.3D-02, 1.6D-01, -7.2D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.800157 1 Zn dxz 32 -4.073823 1 Zn dxz
50 2.736109 1 Zn dxz 112 1.535786 1 Zn gxyyz
114 1.537574 1 Zn gxzzz 107 1.526043 1 Zn gxxxz
44 -1.408741 1 Zn dxz 56 -1.354258 1 Zn dxz
181 0.308381 3 S pz 144 -0.295778 2 S pz
Vector 114 Occ=0.000000D+00 E= 2.215178D+00
MO Center= -2.6D-01, 1.6D-01, 6.2D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.660293 1 Zn dxx 4 -3.714598 1 Zn s
5 -3.275406 1 Zn s 139 -2.511806 2 S px
125 -2.393748 2 S s 176 2.283447 3 S px
162 -2.157020 3 S s 36 2.097070 1 Zn dxx
35 1.827064 1 Zn dzz 33 1.803686 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.309395D+00
MO Center= 1.5D-01, 1.6D-01, 1.1D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.323480 1 Zn px 162 -2.287412 3 S s
125 1.914878 2 S s 18 1.777021 1 Zn px
83 -1.780561 1 Zn fxyy 85 -1.782056 1 Zn fxzz
176 1.755914 3 S px 188 -1.366656 3 S dxx
124 -1.107964 2 S s 139 1.102941 2 S px
Vector 116 Occ=0.000000D+00 E= 2.472078D+00
MO Center= 2.0D-01, 1.6D-01, 8.8D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.539332 3 S s 125 3.951955 2 S s
54 -3.879114 1 Zn dxx 36 2.446525 1 Zn dxx
7 -2.265555 1 Zn s 30 -2.261555 1 Zn dxx
169 1.819196 3 S s 161 -1.574387 3 S s
179 -1.428308 3 S px 132 1.391671 2 S s
Vector 117 Occ=0.000000D+00 E= 3.564327D+00
MO Center= -8.6D-01, 1.6D-01, 4.1D-12, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.854646 2 S s 124 6.209784 2 S s
161 -4.017101 3 S s 162 -3.432445 3 S s
151 -3.038520 2 S dxx 154 -2.982963 2 S dyy
156 -2.981055 2 S dzz 123 -2.566218 2 S s
145 -2.312653 2 S dxx 148 -2.307231 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.687227D+00
MO Center= 7.8D-01, 1.6D-01, 4.1D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.379926 3 S s 125 7.203941 2 S s
161 5.993521 3 S s 7 5.654278 1 Zn s
124 4.026198 2 S s 54 -3.878822 1 Zn dxx
188 -3.609529 3 S dxx 191 -3.422461 3 S dyy
193 -3.424006 3 S dzz 160 -2.727879 3 S s
Vector 119 Occ=0.000000D+00 E= 3.737218D+00
MO Center= 1.7D-02, 1.6D-01, -7.7D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.464703 1 Zn fxxy 76 1.412995 1 Zn fyyy
78 1.408022 1 Zn fyzz 13 -1.218117 1 Zn py
86 -0.937373 1 Zn fyyy 88 -0.935522 1 Zn fyzz
81 -0.924295 1 Zn fxxy 16 0.544109 1 Zn py
25 -0.510044 1 Zn py 22 -0.398510 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.740225D+00
MO Center= 1.7D-02, 1.6D-01, 7.0D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464899 1 Zn fxxz 77 1.414290 1 Zn fyyz
79 1.409321 1 Zn fzzz 14 -1.216534 1 Zn pz
87 -0.939041 1 Zn fyyz 89 -0.937181 1 Zn fzzz
82 -0.925862 1 Zn fxxz 17 0.544979 1 Zn pz
26 -0.509967 1 Zn pz 23 -0.397471 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940116D+00
MO Center= 8.0D-02, 1.6D-01, -6.4D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.355245 1 Zn px 162 -1.791347 3 S s
132 1.732789 2 S s 161 -1.671353 3 S s
169 -1.599777 3 S s 73 -1.518086 1 Zn fxyy
75 -1.509726 1 Zn fxzz 70 -1.241808 1 Zn fxxx
12 1.179990 1 Zn px 124 1.121607 2 S s
Vector 122 Occ=0.000000D+00 E= 4.193012D+00
MO Center= 1.0D-02, 1.6D-01, 2.4D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.477860 1 Zn s 3 14.642583 1 Zn s
48 11.370267 1 Zn dxx 51 11.010263 1 Zn dyy
53 11.009957 1 Zn dzz 6 -10.601051 1 Zn s
5 9.306957 1 Zn s 7 -6.328936 1 Zn s
54 6.213256 1 Zn dxx 57 6.139999 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665599D+00
MO Center= 1.7D-02, 1.6D-01, -5.4D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.833836 1 Zn fyzz 88 -1.563122 1 Zn fyzz
76 -0.946302 1 Zn fyyy 86 0.526871 1 Zn fyyy
68 0.158665 1 Zn fyzz 66 -0.052998 1 Zn fyyy
19 -0.038937 1 Zn py 16 0.034700 1 Zn py
Vector 124 Occ=0.000000D+00 E= 4.665599D+00
MO Center= 1.7D-02, 1.6D-01, -5.6D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.837005 1 Zn fyyz 87 -1.565292 1 Zn fyyz
79 -0.943134 1 Zn fzzz 89 0.524703 1 Zn fzzz
67 0.158735 1 Zn fyyz 69 -0.052928 1 Zn fzzz
20 -0.038599 1 Zn pz 17 0.034124 1 Zn pz
Vector 125 Occ=0.000000D+00 E= 4.675131D+00
MO Center= 1.7D-02, 1.6D-01, -2.7D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635183 1 Zn fxyz 84 -2.584044 1 Zn fxyz
64 0.259968 1 Zn fxyz 192 0.083353 3 S dyz
155 -0.073648 2 S dyz 186 -0.044338 3 S dyz
149 0.040433 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675141D+00
MO Center= 1.7D-02, 1.6D-01, -7.9D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.318868 1 Zn fxyy 75 -2.316295 1 Zn fxzz
83 -1.294804 1 Zn fxyy 85 1.289252 1 Zn fxzz
63 0.129918 1 Zn fxyy 65 -0.130049 1 Zn fxzz
191 0.042965 3 S dyy 193 -0.040453 3 S dzz
154 -0.038468 2 S dyy 156 0.035180 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790816D+00
MO Center= 1.9D-02, 1.6D-01, 2.2D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.969041 1 Zn fxxy 81 -1.802805 1 Zn fxxy
78 -0.773023 1 Zn fyzz 76 -0.757074 1 Zn fyyy
88 0.563214 1 Zn fyzz 86 0.554329 1 Zn fyyy
189 -0.280189 3 S dxy 152 0.254552 2 S dxy
61 0.169555 1 Zn fxxy 177 0.142157 3 S py
Vector 128 Occ=0.000000D+00 E= 4.792629D+00
MO Center= 1.9D-02, 1.6D-01, -2.2D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.968565 1 Zn fxxz 82 -1.803067 1 Zn fxxz
79 -0.765516 1 Zn fzzz 77 -0.749839 1 Zn fyyz
89 0.559213 1 Zn fzzz 87 0.550480 1 Zn fyyz
190 -0.279744 3 S dxz 153 0.255074 2 S dxz
62 0.169729 1 Zn fxxz 178 0.141713 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092035D+00
MO Center= 1.7D-02, 1.6D-01, 1.5D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.978591 1 Zn fxyy 85 1.984871 1 Zn fxzz
75 -1.717355 1 Zn fxzz 73 -1.707018 1 Zn fxyy
70 1.469391 1 Zn fxxx 15 -1.189668 1 Zn px
24 1.181953 1 Zn px 162 1.079207 3 S s
169 -1.082562 3 S s 132 0.909184 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993268D+00
MO Center= 1.7D-02, 1.6D-01, 9.4D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.290353 1 Zn dyz 40 -3.932916 1 Zn dyz
109 -3.378883 1 Zn gxxyz 116 -3.392419 1 Zn gyyyz
118 -3.388833 1 Zn gyzzz 46 1.671893 1 Zn dyz
52 -1.348252 1 Zn dyz 58 0.400157 1 Zn dyz
94 -0.064855 1 Zn gxxyz 103 -0.062954 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993275D+00
MO Center= 1.7D-02, 1.6D-01, 1.3D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.652692 1 Zn dyy 35 -2.637624 1 Zn dzz
39 -1.979678 1 Zn dyy 41 1.953215 1 Zn dzz
115 -1.705954 1 Zn gyyyy 108 -1.693438 1 Zn gxxyy
110 1.685397 1 Zn gxxzz 119 1.684643 1 Zn gzzzz
45 0.844248 1 Zn dyy 47 -0.827633 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051438D+00
MO Center= 1.6D-02, 1.6D-01, 9.9D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519738 1 Zn dxy 37 -4.161460 1 Zn dxy
111 -3.508741 1 Zn gxyyy 113 -3.505244 1 Zn gxyzz
106 -3.414696 1 Zn gxxxy 43 1.752972 1 Zn dxy
49 -1.620035 1 Zn dxy 55 0.663130 1 Zn dxy
180 -0.110767 3 S py 143 0.108531 2 S py
Vector 133 Occ=0.000000D+00 E= 6.053526D+00
MO Center= 1.6D-02, 1.6D-01, -9.7D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.521107 1 Zn dxz 38 -4.162984 1 Zn dxz
112 -3.510026 1 Zn gxyyz 114 -3.506538 1 Zn gxzzz
107 -3.416123 1 Zn gxxxz 44 1.753458 1 Zn dxz
50 -1.620654 1 Zn dxz 56 0.663160 1 Zn dxz
181 -0.110762 3 S pz 144 0.108534 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213647D+00
MO Center= 1.9D-02, 1.6D-01, 4.3D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.595100 1 Zn dxx 36 -2.868105 1 Zn dxx
54 2.278999 1 Zn dxx 162 -2.187689 3 S s
105 -2.103450 1 Zn gxxxx 117 2.109881 1 Zn gyyzz
125 -1.901398 2 S s 35 -1.810807 1 Zn dzz
33 -1.785836 1 Zn dyy 48 -1.521525 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082659D+00
MO Center= 1.7D-02, 1.6D-01, 6.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.879372 1 Zn gyyzz 115 -0.872009 1 Zn gyyyy
102 -0.709026 1 Zn gyyzz 108 0.697943 1 Zn gxxyy
119 -0.664713 1 Zn gzzzz 110 -0.561153 1 Zn gxxzz
4 -0.456587 1 Zn s 48 -0.169168 1 Zn dxx
51 -0.165177 1 Zn dyy 53 -0.165743 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082684D+00
MO Center= 1.7D-02, 1.6D-01, 6.6D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.416583 1 Zn gyyyz 118 -2.997600 1 Zn gyzzz
109 -1.272453 1 Zn gxxyz 101 -0.526052 1 Zn gyyyz
103 0.460612 1 Zn gyzzz 94 0.195284 1 Zn gxxyz
112 0.055842 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084470D+00
MO Center= 1.7D-02, 1.6D-01, 6.9D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.740017 1 Zn gxyzz 111 -2.450918 1 Zn gxyyy
98 -1.035544 1 Zn gxyzz 96 0.378150 1 Zn gxyyy
106 0.216957 1 Zn gxxxy 108 -0.038446 1 Zn gxxyy
91 -0.032137 1 Zn gxxxy 110 0.031960 1 Zn gxxzz
117 -0.028721 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084476D+00
MO Center= 1.7D-02, 1.6D-01, 8.8D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.026671 1 Zn gxyyz 114 -2.169026 1 Zn gxzzz
97 -1.081813 1 Zn gxyyz 99 0.332613 1 Zn gxzzz
107 -0.184208 1 Zn gxxxz 109 0.070318 1 Zn gxxyz
116 -0.031252 1 Zn gyyyz 92 0.027256 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085167D+00
MO Center= 1.7D-02, 1.6D-01, -7.3D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.664970 1 Zn gxxyy 110 -3.613699 1 Zn gxxzz
117 -0.857851 1 Zn gyyzz 119 0.729555 1 Zn gzzzz
93 -0.573859 1 Zn gxxyy 95 0.544992 1 Zn gxxzz
115 -0.478655 1 Zn gyyyy 102 0.122693 1 Zn gyyzz
104 -0.117310 1 Zn gzzzz 4 0.092457 1 Zn s
Vector 140 Occ=0.000000D+00 E= 7.085184D+00
MO Center= 1.7D-02, 1.6D-01, -9.3D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.277069 1 Zn gxxyz 118 -1.768259 1 Zn gyzzz
94 -1.118603 1 Zn gxxyz 116 -0.647650 1 Zn gyyyz
103 0.272913 1 Zn gyzzz 101 0.100552 1 Zn gyyyz
112 -0.078381 1 Zn gxyyz 107 0.031987 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.096041D+00
MO Center= 1.8D-02, 1.6D-01, -2.4D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548347 1 Zn gxxxy 113 -2.952598 1 Zn gxyzz
111 -2.392464 1 Zn gxyyy 91 -0.528778 1 Zn gxxxy
98 0.468691 1 Zn gxyzz 96 0.382652 1 Zn gxyyy
31 -0.145063 1 Zn dxy 37 0.123036 1 Zn dxy
49 0.092242 1 Zn dxy 189 0.084270 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098108D+00
MO Center= 1.8D-02, 1.6D-01, 2.1D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549515 1 Zn gxxxz 114 -2.653752 1 Zn gxzzz
112 -2.178338 1 Zn gxyyz 92 -0.528931 1 Zn gxxxz
99 0.422474 1 Zn gxzzz 97 0.349468 1 Zn gxyyz
32 -0.143860 1 Zn dxz 38 0.122245 1 Zn dxz
50 0.091946 1 Zn dxz 190 0.084160 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178739D+00
MO Center= 1.7D-02, 1.6D-01, -1.3D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.868809 1 Zn gxxzz 108 2.765978 1 Zn gxxyy
105 -1.510249 1 Zn gxxxx 117 -0.976711 1 Zn gyyzz
3 0.741422 1 Zn s 48 -0.670663 1 Zn dxx
5 0.643890 1 Zn s 4 0.640293 1 Zn s
95 -0.607238 1 Zn gxxzz 93 -0.591636 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045983D+00
MO Center= 1.8D-02, 1.6D-01, 7.3D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.383026 1 Zn s 3 27.334047 1 Zn s
6 -24.371167 1 Zn s 48 20.212869 1 Zn dxx
51 19.800033 1 Zn dyy 53 19.799360 1 Zn dzz
108 -17.453961 1 Zn gxxyy 110 -17.454545 1 Zn gxxzz
117 -17.448087 1 Zn gyyzz 39 -11.916928 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200617D+01
MO Center= -1.6D+00, 1.7D-01, 1.1D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.752127 2 S s 125 3.792034 2 S s
122 -2.953842 2 S s 145 -2.261226 2 S dxx
148 -2.250581 2 S dyy 150 -2.251008 2 S dzz
161 -1.960594 3 S s 154 -1.707570 2 S dyy
156 -1.707382 2 S dzz 151 -1.677265 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.208853D+01
MO Center= 1.6D+00, 1.5D-01, 8.4D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.703329 3 S s 162 4.630112 3 S s
159 -2.953008 3 S s 125 2.571246 2 S s
182 -2.298071 3 S dxx 185 -2.293298 3 S dyy
187 -2.291717 3 S dzz 7 2.101867 1 Zn s
124 1.861178 2 S s 188 -1.865628 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542199D+01
MO Center= 1.7D-02, 1.6D-01, -1.7D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.519088 1 Zn gxxyy 115 1.510467 1 Zn gyyyy
119 -1.466476 1 Zn gzzzz 110 -1.457373 1 Zn gxxzz
39 1.351961 1 Zn dyy 41 -1.322906 1 Zn dzz
95 0.934200 1 Zn gxxzz 100 -0.924366 1 Zn gyyyy
104 0.926123 1 Zn gzzzz 93 -0.914075 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542199D+01
MO Center= 1.7D-02, 1.6D-01, -7.7D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.976524 1 Zn gxxyz 116 2.977159 1 Zn gyyyz
118 2.976850 1 Zn gyzzz 40 2.674919 1 Zn dyz
94 -1.848319 1 Zn gxxyz 101 -1.851058 1 Zn gyyyz
103 -1.849996 1 Zn gyzzz 34 -1.482939 1 Zn dyz
52 0.677202 1 Zn dyz 46 0.423779 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546371D+01
MO Center= -1.4D-01, 1.6D-01, -1.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.678636 1 Zn py 22 6.547558 1 Zn py
71 -5.324545 1 Zn fxxy 76 -5.309961 1 Zn fyyy
78 -5.308205 1 Zn fyzz 16 3.965739 1 Zn py
81 -3.472936 1 Zn fxxy 86 -3.478586 1 Zn fyyy
88 -3.479296 1 Zn fyzz 19 2.750868 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546467D+01
MO Center= -1.2D-01, 1.6D-01, 1.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.494672 1 Zn pz 23 5.537997 1 Zn pz
72 -4.502623 1 Zn fxxz 77 -4.492136 1 Zn fyyz
79 -4.490777 1 Zn fzzz 17 3.354377 1 Zn pz
82 -2.937464 1 Zn fxxz 87 -2.941983 1 Zn fyyz
89 -2.942536 1 Zn fzzz 107 2.713840 1 Zn gxxxz
Vector 151 Occ=0.000000D+00 E= 1.546760D+01
MO Center= 1.7D-01, 1.6D-01, -1.3D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.228983 1 Zn py 22 10.427717 1 Zn py
71 -8.493324 1 Zn fxxy 76 -8.453494 1 Zn fyyy
78 -8.449629 1 Zn fyzz 16 6.314407 1 Zn py
81 -5.529164 1 Zn fxxy 86 -5.539889 1 Zn fyyy
88 -5.541446 1 Zn fyzz 19 4.380209 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.546905D+01
MO Center= 1.6D-01, 1.6D-01, 1.4D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.896864 1 Zn pz 23 10.997337 1 Zn pz
72 -8.955949 1 Zn fxxz 77 -8.917635 1 Zn fyyz
79 -8.913654 1 Zn fzzz 17 6.659331 1 Zn pz
82 -5.831493 1 Zn fxxz 87 -5.841574 1 Zn fyyz
89 -5.843186 1 Zn fzzz 20 4.619557 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556863D+01
MO Center= -3.0D-02, 1.6D-01, 5.3D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.070242 1 Zn px 21 12.086651 1 Zn px
73 -9.986583 1 Zn fxyy 75 -9.959116 1 Zn fxzz
70 -9.679682 1 Zn fxxx 15 7.204134 1 Zn px
80 -6.326721 1 Zn fxxx 83 -6.223646 1 Zn fxyy
85 -6.234929 1 Zn fxzz 18 4.898126 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558465D+01
MO Center= 3.9D-02, 1.6D-01, -4.8D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.213119 1 Zn gyyzz 48 -1.608998 1 Zn dxx
119 1.614694 1 Zn gzzzz 115 1.598541 1 Zn gyyyy
6 1.514948 1 Zn s 36 -1.402481 1 Zn dxx
41 1.377259 1 Zn dzz 39 1.362834 1 Zn dyy
35 -1.261210 1 Zn dzz 33 -1.252892 1 Zn dyy
Vector 155 Occ=0.000000D+00 E= 1.560453D+01
MO Center= 1.7D-02, 1.6D-01, 5.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.601933 1 Zn fyzz 78 -1.519976 1 Zn fyzz
66 -0.874759 1 Zn fyyy 88 0.600319 1 Zn fyzz
76 0.483455 1 Zn fyyy 86 -0.220761 1 Zn fyyy
71 -0.030815 1 Zn fxxy 13 0.029260 1 Zn py
Vector 156 Occ=0.000000D+00 E= 1.560453D+01
MO Center= 1.7D-02, 1.6D-01, 4.5D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.613104 1 Zn fyyz 77 -1.485600 1 Zn fyyz
69 -0.863589 1 Zn fzzz 87 0.628943 1 Zn fyyz
79 0.517831 1 Zn fzzz 89 -0.192137 1 Zn fzzz
72 0.030310 1 Zn fxxz 14 -0.028360 1 Zn pz
17 -0.026530 1 Zn pz 23 -0.025118 1 Zn pz
Vector 157 Occ=0.000000D+00 E= 1.561085D+01
MO Center= 1.7D-02, 1.6D-01, 5.7D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258584 1 Zn fxyz 74 -2.459343 1 Zn fxyz
84 1.015223 1 Zn fxyz 192 -0.026432 3 S dyz
Vector 158 Occ=0.000000D+00 E= 1.561086D+01
MO Center= 1.7D-02, 1.6D-01, 5.8D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.132616 1 Zn fxyy 65 -2.125620 1 Zn fxzz
75 1.341252 1 Zn fxzz 73 -1.117894 1 Zn fxyy
83 0.578338 1 Zn fxyy 85 -0.436806 1 Zn fxzz
12 -0.158700 1 Zn px 21 -0.136144 1 Zn px
70 0.109640 1 Zn fxxx 15 -0.081553 1 Zn px
Vector 159 Occ=0.000000D+00 E= 1.564481D+01
MO Center= 4.0D-02, 1.6D-01, 5.2D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.718093 1 Zn gxxyy 110 7.729434 1 Zn gxxzz
117 7.284190 1 Zn gyyzz 6 7.126325 1 Zn s
4 -4.776889 1 Zn s 30 -4.106429 1 Zn dxx
105 4.086413 1 Zn gxxxx 33 -3.797446 1 Zn dyy
35 -3.803542 1 Zn dzz 51 -3.703068 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566862D+01
MO Center= 1.6D-02, 1.6D-01, -2.8D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706755 1 Zn fxxy 71 -1.361632 1 Zn fxxy
81 0.864643 1 Zn fxxy 68 -0.679140 1 Zn fyzz
66 -0.655876 1 Zn fyyy 78 0.651681 1 Zn fyzz
76 0.638249 1 Zn fyyy 13 -0.331707 1 Zn py
22 -0.304135 1 Zn py 16 -0.152531 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.566876D+01
MO Center= 1.6D-02, 1.6D-01, 2.8D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.706847 1 Zn fxxz 72 -1.364368 1 Zn fxxz
82 0.863206 1 Zn fxxz 69 -0.667616 1 Zn fzzz
67 -0.644488 1 Zn fyyz 79 0.642663 1 Zn fzzz
77 0.629312 1 Zn fyyz 14 -0.328321 1 Zn pz
23 -0.301143 1 Zn pz 17 -0.150854 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.583931D+01
MO Center= 1.8D-02, 1.6D-01, -1.0D-11, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.994020 1 Zn px 70 -2.686934 1 Zn fxxx
21 2.339180 1 Zn px 83 -2.045882 1 Zn fxyy
85 -2.046810 1 Zn fxzz 15 1.886680 1 Zn px
63 -1.723045 1 Zn fxyy 65 -1.726417 1 Zn fxzz
18 1.292631 1 Zn px 60 0.989468 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.700860D+01
MO Center= -2.1D+00, 1.7D-01, 2.5D-10, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.355903 2 S py 127 -1.192488 2 S py
137 -0.938455 2 S py 140 0.585245 2 S py
143 -0.411056 2 S py 134 0.251107 2 S py
167 -0.240342 3 S py 164 0.212395 3 S py
174 0.161881 3 S py 71 0.109072 1 Zn fxxy
Vector 164 Occ=0.000000D+00 E= 1.701502D+01
MO Center= -2.0D+00, 1.7D-01, -2.8D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.342799 2 S pz 128 -1.180881 2 S pz
138 -0.929337 2 S pz 141 0.579002 2 S pz
144 -0.405449 2 S pz 168 -0.305437 3 S pz
165 0.269525 3 S pz 135 0.246159 2 S pz
175 0.207012 3 S pz 178 -0.120504 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.706751D+01
MO Center= 2.0D+00, 1.5D-01, 4.5D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.343446 3 S pz 165 -1.180866 3 S pz
175 -0.933157 3 S pz 178 0.586978 3 S pz
181 -0.419706 3 S pz 131 0.307058 2 S pz
128 -0.268998 2 S pz 172 0.269729 3 S pz
138 -0.217460 2 S pz 72 0.163107 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707458D+01
MO Center= 2.1D+00, 1.5D-01, -1.4D-11, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.356245 3 S py 164 -1.192656 3 S py
174 -0.942270 3 S py 177 0.591989 3 S py
180 -0.422194 3 S py 171 0.269786 3 S py
130 0.242033 2 S py 127 -0.211840 2 S py
137 -0.172411 2 S py 71 0.157490 1 Zn fxxy
Vector 167 Occ=0.000000D+00 E= 1.725001D+01
MO Center= -6.2D-01, 1.6D-01, 2.1D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.123078 2 S px 24 1.047057 1 Zn px
169 -1.012534 3 S s 126 0.970967 2 S px
12 -0.885473 1 Zn px 136 0.869560 2 S px
132 0.847925 2 S s 166 -0.838656 3 S px
139 -0.735484 2 S px 163 0.727144 3 S px
Vector 168 Occ=0.000000D+00 E= 1.744129D+01
MO Center= 6.1D-01, 1.6D-01, 1.6D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.560850 3 S s 125 1.431002 2 S s
166 -1.136263 3 S px 54 -0.987599 1 Zn dxx
176 -0.978018 3 S px 163 0.971991 3 S px
173 0.938594 3 S px 129 0.852659 2 S px
139 0.765833 2 S px 7 -0.734262 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.934761D+01
MO Center= 1.7D-02, 1.6D-01, 1.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.701886 1 Zn gyyzz 117 -3.088312 1 Zn gyyzz
100 -1.045889 1 Zn gyyyy 104 -0.852754 1 Zn gzzzz
93 0.585972 1 Zn gxxyy 95 -0.574713 1 Zn gxxzz
115 0.576505 1 Zn gyyyy 119 0.471781 1 Zn gzzzz
110 0.327993 1 Zn gxxzz 108 -0.304108 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934761D+01
MO Center= 1.7D-02, 1.6D-01, 1.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.993278 1 Zn gyyyz 103 -3.607391 1 Zn gyzzz
116 -2.172957 1 Zn gyyyz 118 1.963717 1 Zn gyzzz
94 -1.159536 1 Zn gxxyz 109 0.631475 1 Zn gxxyz
97 0.060940 1 Zn gxyyz 112 -0.033165 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.934913D+01
MO Center= 1.7D-02, 1.6D-01, 1.7D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.993020 1 Zn gxyzz 113 -4.351095 1 Zn gxyzz
96 -2.842149 1 Zn gxyyy 111 1.546051 1 Zn gxyyy
91 0.178647 1 Zn gxxxy 106 -0.098278 1 Zn gxxxy
93 -0.041656 1 Zn gxxyy 95 0.036922 1 Zn gxxzz
102 -0.033522 1 Zn gyyzz
Vector 172 Occ=0.000000D+00 E= 1.934913D+01
MO Center= 1.7D-02, 1.6D-01, 1.6D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.251543 1 Zn gxyyz 112 -4.490217 1 Zn gxyyz
99 -2.585002 1 Zn gxzzz 114 1.407678 1 Zn gxzzz
92 -0.166290 1 Zn gxxxz 107 0.091493 1 Zn gxxxz
94 0.078326 1 Zn gxxyz 109 -0.042636 1 Zn gxxyz
101 -0.035777 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, -3.2D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.340076 1 Zn gxxyy 95 -4.277950 1 Zn gxxzz
108 -2.365051 1 Zn gxxyy 110 2.325993 1 Zn gxxzz
104 0.841640 1 Zn gzzzz 102 -0.776314 1 Zn gyyzz
100 -0.594098 1 Zn gyyyy 119 -0.459433 1 Zn gzzzz
117 0.419290 1 Zn gyyzz 115 0.321475 1 Zn gyyyy
Vector 174 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, -3.3D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.618482 1 Zn gxxyz 109 -4.691295 1 Zn gxxyz
103 -1.947227 1 Zn gyzzz 118 1.059295 1 Zn gyzzz
101 -0.924404 1 Zn gyyyz 116 0.502609 1 Zn gyyyz
97 -0.091683 1 Zn gxyyz 112 0.049897 1 Zn gxyyz
92 0.038010 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935804D+01
MO Center= 1.7D-02, 1.6D-01, 1.8D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.102666 1 Zn gxxxy 98 -3.419763 1 Zn gxyzz
96 -2.947231 1 Zn gxyyy 106 -2.252620 1 Zn gxxxy
113 1.848403 1 Zn gxyzz 111 1.591125 1 Zn gxyyy
93 -0.093114 1 Zn gxxyy 108 0.050544 1 Zn gxxyy
37 -0.037332 1 Zn dxy 189 -0.035156 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.935873D+01
MO Center= 1.7D-02, 1.6D-01, -2.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.103458 1 Zn gxxxz 99 -3.176192 1 Zn gxzzz
97 -2.736324 1 Zn gxyyz 107 -2.253048 1 Zn gxxxz
114 1.716077 1 Zn gxzzz 112 1.476575 1 Zn gxyyz
94 -0.078259 1 Zn gxxyz 109 0.042740 1 Zn gxxyz
38 -0.037178 1 Zn dxz 190 -0.035146 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941120D+01
MO Center= 1.7D-02, 1.6D-01, 3.8D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.894583 1 Zn gxxzz 93 3.822171 1 Zn gxxyy
110 -2.182121 1 Zn gxxzz 108 -2.142544 1 Zn gxxyy
90 -1.324112 1 Zn gxxxx 102 -0.990211 1 Zn gyyzz
105 0.755326 1 Zn gxxxx 104 -0.502121 1 Zn gzzzz
48 0.497082 1 Zn dxx 100 -0.489938 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488807D+01
MO Center= 1.7D-02, 1.6D-01, 1.0D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073220 1 Zn py 71 -4.078350 1 Zn fxxy
76 -4.082899 1 Zn fyyy 78 -4.082927 1 Zn fyzz
61 -3.744928 1 Zn fxxy 66 -3.743198 1 Zn fyyy
68 -3.743200 1 Zn fyzz 22 2.948150 1 Zn py
10 1.761054 1 Zn py 16 1.751410 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.488918D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073807 1 Zn pz 72 -4.078747 1 Zn fxxz
77 -4.083296 1 Zn fyyz 79 -4.083281 1 Zn fzzz
62 -3.744958 1 Zn fxxz 67 -3.743246 1 Zn fyyz
69 -3.743263 1 Zn fzzz 23 2.948590 1 Zn pz
11 1.761101 1 Zn pz 17 1.751678 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502878D+01
MO Center= 1.7D-02, 1.6D-01, -1.0D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.260110 1 Zn px 70 -4.233023 1 Zn fxxx
73 -4.185601 1 Zn fxyy 75 -4.185629 1 Zn fxzz
60 -3.752630 1 Zn fxxx 63 -3.768051 1 Zn fxyy
65 -3.768036 1 Zn fxzz 21 3.085200 1 Zn px
15 1.865405 1 Zn px 9 1.775696 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134604D+01
MO Center= 1.7D-02, 1.6D-01, -3.3D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.357708 1 Zn dyy 47 -11.232730 1 Zn dzz
33 -8.642030 1 Zn dyy 35 8.541996 1 Zn dzz
95 -7.333787 1 Zn gxxzz 100 7.337605 1 Zn gyyyy
93 7.259045 1 Zn gxxyy 104 -7.255340 1 Zn gzzzz
110 -5.425203 1 Zn gxxzz 115 5.430806 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134605D+01
MO Center= 1.7D-02, 1.6D-01, 4.5D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591453 1 Zn dyz 34 -17.184798 1 Zn dyz
94 14.593488 1 Zn gxxyz 101 14.593580 1 Zn gyyyz
103 14.593622 1 Zn gyzzz 109 10.798957 1 Zn gxxyz
116 10.798885 1 Zn gyyyz 118 10.798852 1 Zn gyzzz
40 -9.562489 1 Zn dyz 52 0.297472 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136482D+01
MO Center= 1.7D-02, 1.6D-01, 1.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581900 1 Zn dxy 31 -17.237839 1 Zn dxy
91 14.593014 1 Zn gxxxy 96 14.595890 1 Zn gxyyy
98 14.595963 1 Zn gxyzz 106 10.828392 1 Zn gxxxy
111 10.824424 1 Zn gxyyy 113 10.824370 1 Zn gxyzz
37 -9.516010 1 Zn dxy 49 0.348045 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136510D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582579 1 Zn dxz 32 -17.238277 1 Zn dxz
92 14.593470 1 Zn gxxxz 97 14.596317 1 Zn gxyyz
99 14.596390 1 Zn gxzzz 107 10.828645 1 Zn gxxxz
112 10.824697 1 Zn gxyyz 114 10.824643 1 Zn gxzzz
38 -9.516369 1 Zn dxz 50 0.348023 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140532D+01
MO Center= 1.7D-02, 1.6D-01, 2.9D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027416 1 Zn dxx 30 -10.009847 1 Zn dxx
102 -8.469331 1 Zn gyyzz 90 8.406431 1 Zn gxxxx
47 -6.610341 1 Zn dzz 45 -6.395920 1 Zn dyy
117 -6.347138 1 Zn gyyzz 105 6.268381 1 Zn gxxxx
36 -5.434359 1 Zn dxx 35 5.133169 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674055D+01
MO Center= 1.7D-02, 1.6D-01, 5.4D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978154 1 Zn gxxyy 110 27.979248 1 Zn gxxzz
117 27.972907 1 Zn gyyzz 30 -21.148310 1 Zn dxx
33 -21.147934 1 Zn dyy 35 -21.149665 1 Zn dzz
93 20.627904 1 Zn gxxyy 95 20.629360 1 Zn gxxzz
102 20.624419 1 Zn gyyzz 6 17.223491 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430590D+01
MO Center= 1.7D-02, 1.6D-01, 7.0D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955931 1 Zn s 30 -26.473391 1 Zn dxx
33 -26.404136 1 Zn dyy 35 -26.404159 1 Zn dzz
108 25.679424 1 Zn gxxyy 110 25.679461 1 Zn gxxzz
117 25.652124 1 Zn gyyzz 3 20.813643 1 Zn s
6 20.207232 1 Zn s 5 -15.779206 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942635D+02
MO Center= -1.5D+00, 1.7D-01, 7.1D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.773446 2 S s 122 -1.580790 2 S s
120 -1.413279 2 S s 124 1.063065 2 S s
125 0.856049 2 S s 158 -0.809571 3 S s
123 0.778660 2 S s 159 0.720654 3 S s
157 0.645281 3 S s 145 -0.535120 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943405D+02
MO Center= 1.4D+00, 1.5D-01, 7.8D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.773840 3 S s 159 -1.582879 3 S s
157 -1.413354 3 S s 162 1.071017 3 S s
161 1.050196 3 S s 121 0.810189 2 S s
160 0.768171 3 S s 122 -0.723925 2 S s
120 -0.645415 2 S s 125 0.639366 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475183D+02
MO Center= 1.7D-02, 1.6D-01, -5.6D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913724D+01
MO Center= -2.2D+00, 1.7D-01, 1.4D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654159 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910725D+01
MO Center= 2.2D+00, 1.5D-01, 3.3D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654163 3 S s 157 0.410920 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246544D+01
MO Center= 1.7D-02, 1.6D-01, -2.0D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986481 1 Zn s 3 -0.045022 1 Zn s
4 0.033533 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744350D+01
MO Center= 1.7D-02, 1.6D-01, 2.4D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998881 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744273D+01
MO Center= 1.7D-02, 1.6D-01, -2.3D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998887 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744119D+01
MO Center= 1.7D-02, 1.6D-01, 2.0D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998855 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.218492D+00
MO Center= -2.2D+00, 1.7D-01, 3.9D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590850 2 S s 122 0.520974 2 S s
121 -0.320536 2 S s 120 -0.119600 2 S s
124 0.026668 2 S s
Vector 9 Occ=1.000000D+00 E=-8.188494D+00
MO Center= 2.2D+00, 1.5D-01, 6.4D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589596 3 S s 159 0.521817 3 S s
158 -0.320638 3 S s 157 -0.119630 3 S s
161 0.026834 3 S s
Vector 10 Occ=1.000000D+00 E=-6.176651D+00
MO Center= -2.2D+00, 1.7D-01, 5.6D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707345 2 S px 126 0.378183 2 S px
136 0.060152 2 S px
Vector 11 Occ=1.000000D+00 E=-6.175333D+00
MO Center= -2.2D+00, 1.7D-01, -8.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.708018 2 S py 127 0.377471 2 S py
137 0.059291 2 S py
Vector 12 Occ=1.000000D+00 E=-6.173871D+00
MO Center= -2.2D+00, 1.7D-01, 3.5D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707911 2 S pz 128 0.377809 2 S pz
138 0.058913 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.159035D+00
MO Center= 2.2D+00, 1.5D-01, -6.9D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707005 3 S py 164 0.378306 3 S py
174 0.059795 3 S py
Vector 14 Occ=1.000000D+00 E=-6.145995D+00
MO Center= 2.2D+00, 1.5D-01, -1.4D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707098 3 S px 163 0.378275 3 S px
173 0.060480 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141293D+00
MO Center= 2.2D+00, 1.5D-01, 2.1D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707593 3 S pz 165 0.378178 3 S pz
175 0.058827 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.098650D+00
MO Center= 1.6D-02, 1.6D-01, -3.8D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621995 1 Zn s 4 0.314986 1 Zn s
5 -0.145996 1 Zn s 30 0.145821 1 Zn dxx
33 0.146255 1 Zn dyy 35 0.145721 1 Zn dzz
6 0.087475 1 Zn s 48 0.069401 1 Zn dxx
51 0.069083 1 Zn dyy 53 0.069096 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.490916D+00
MO Center= 1.7D-02, 1.6D-01, 3.2D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984682 1 Zn py 19 -0.026564 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.488860D+00
MO Center= 1.7D-02, 1.6D-01, -3.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984794 1 Zn pz 20 -0.026582 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.487135D+00
MO Center= 1.7D-02, 1.6D-01, -6.9D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985570 1 Zn px 18 -0.028057 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.250010D-01
MO Center= 1.5D+00, 1.5D-01, 2.4D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638140 3 S s 160 -0.328547 3 S s
162 0.275960 3 S s 30 0.225911 1 Zn dxx
159 -0.202840 3 S s 124 0.192882 2 S s
35 -0.105459 1 Zn dzz 33 -0.104382 1 Zn dyy
123 -0.101425 2 S s 125 0.098801 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951695D-01
MO Center= -1.5D+00, 1.7D-01, 8.2D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632133 2 S s 123 -0.326910 2 S s
125 0.281964 2 S s 161 -0.252757 3 S s
122 -0.208596 2 S s 160 0.127670 3 S s
30 0.124203 1 Zn dxx 121 0.095914 2 S s
162 -0.089971 3 S s 159 0.079360 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703140D-01
MO Center= 2.4D-02, 1.6D-01, -4.7D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631756 1 Zn dxy 49 0.226221 1 Zn dxy
177 0.043112 3 S py 43 0.033912 1 Zn dxy
140 -0.025686 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684891D-01
MO Center= 1.6D-02, 1.6D-01, 4.5D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.869010 1 Zn dyy 35 -0.782435 1 Zn dzz
51 0.109374 1 Zn dyy 53 -0.095386 1 Zn dzz
30 -0.082044 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684336D-01
MO Center= 1.7D-02, 1.6D-01, -2.3D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658625 1 Zn dyz 52 0.205658 1 Zn dyz
46 0.035562 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665207D-01
MO Center= 1.7D-02, 1.6D-01, 4.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632939 1 Zn dxz 50 0.226947 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033178 3 S pz
141 -0.030381 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620883D-01
MO Center= -1.0D-02, 1.6D-01, -2.3D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875899 1 Zn dxx 35 -0.533366 1 Zn dzz
33 -0.379217 1 Zn dyy 124 -0.176158 2 S s
161 -0.163045 3 S s 48 0.106007 1 Zn dxx
123 0.086160 2 S s 53 -0.082393 1 Zn dzz
160 0.077832 3 S s 176 -0.065603 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738918D-01
MO Center= -3.1D-01, 1.6D-01, 2.3D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356538 1 Zn s 139 -0.321796 2 S px
176 0.261982 3 S px 3 0.176593 1 Zn s
125 0.170682 2 S s 136 -0.170002 2 S px
35 -0.158893 1 Zn dzz 162 0.157090 3 S s
33 -0.151745 1 Zn dyy 173 0.135189 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294872D-01
MO Center= 2.7D-01, 1.6D-01, 2.2D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418586 3 S px 139 0.366381 2 S px
173 0.209285 3 S px 136 0.190255 2 S px
142 0.152846 2 S px 179 0.149210 3 S px
166 -0.144680 3 S px 15 -0.129541 1 Zn px
162 0.130166 3 S s 129 -0.129169 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269573D-01
MO Center= 2.0D+00, 1.5D-01, -2.6D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616233 3 S py 174 0.296492 3 S py
180 0.262526 3 S py 167 -0.203057 3 S py
31 -0.186325 1 Zn dxy 164 -0.106845 3 S py
171 -0.079783 3 S py 189 -0.058830 3 S dxy
16 0.051407 1 Zn py 19 0.046275 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669045D-01
MO Center= 5.1D-01, 1.6D-01, 6.9D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452154 3 S pz 141 0.337850 2 S pz
181 0.242417 3 S pz 175 0.218121 3 S pz
144 0.198126 2 S pz 138 0.164420 2 S pz
168 -0.150810 3 S pz 131 -0.113644 2 S pz
17 0.095805 1 Zn pz 20 0.084878 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248452D-01
MO Center= -5.4D-01, 1.6D-01, 2.6D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466576 2 S pz 178 -0.369399 3 S pz
32 0.256730 1 Zn dxz 144 0.255641 2 S pz
138 0.227906 2 S pz 181 -0.184005 3 S pz
175 -0.179068 3 S pz 131 -0.156337 2 S pz
168 0.122877 3 S pz 128 -0.082928 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099676D-01
MO Center= -2.0D+00, 1.7D-01, -4.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563806 2 S py 143 0.334592 2 S py
137 0.274035 2 S py 130 -0.189683 2 S py
31 0.185365 1 Zn dxy 127 -0.100703 2 S py
134 -0.085188 2 S py 16 0.069030 1 Zn py
177 -0.067201 3 S py 19 0.060595 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593773D-01
MO Center= -4.3D-02, 1.5D-01, -2.5D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484384 1 Zn s 7 -0.363374 1 Zn s
139 0.325986 2 S px 176 -0.320481 3 S px
30 -0.290665 1 Zn dxx 142 0.240273 2 S px
124 0.214013 2 S s 179 -0.206916 3 S px
161 0.203263 3 S s 136 0.157913 2 S px
Vector 34 Occ=0.000000D+00 E=-2.116015D-01
MO Center= -4.2D-02, 1.6D-01, 2.0D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587088 1 Zn py 16 0.397320 1 Zn py
19 0.332837 1 Zn py 140 -0.212629 2 S py
143 -0.206578 2 S py 177 -0.186908 3 S py
180 -0.163466 3 S py 189 -0.145512 3 S dxy
152 0.126858 2 S dxy 137 -0.099820 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055854D-01
MO Center= -3.2D-02, 1.6D-01, -1.8D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601090 1 Zn pz 17 0.392493 1 Zn pz
20 0.329118 1 Zn pz 144 -0.212669 2 S pz
141 -0.208925 2 S pz 178 -0.207802 3 S pz
181 -0.188411 3 S pz 153 0.133881 2 S dxz
190 -0.122439 3 S dxz 138 -0.098354 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264807D-01
MO Center= -8.7D-01, 1.6D-01, -1.2D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096740 2 S s 7 -0.976739 1 Zn s
8 0.889263 1 Zn s 4 0.605375 1 Zn s
169 0.563443 3 S s 133 0.348547 2 S px
142 0.291980 2 S px 5 0.236056 1 Zn s
179 -0.237062 3 S px 170 -0.230273 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164402D-01
MO Center= 5.0D-01, 1.5D-01, -1.5D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572318 1 Zn px 169 0.565811 3 S s
162 -0.347332 3 S s 125 0.270588 2 S s
132 -0.255996 2 S s 8 0.246583 1 Zn s
161 -0.244439 3 S s 24 0.236951 1 Zn px
124 0.216313 2 S s 7 -0.210810 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917634D-02
MO Center= -1.5D-01, 1.6D-01, -1.1D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828796 1 Zn py 134 0.370886 2 S py
25 -0.303093 1 Zn py 171 0.253442 3 S py
16 -0.194319 1 Zn py 19 -0.160891 1 Zn py
189 0.121844 3 S dxy 152 -0.109201 2 S dxy
140 -0.102447 2 S py 177 -0.083798 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850216D-02
MO Center= -4.4D-01, 1.6D-01, 2.2D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841950 1 Zn pz 135 0.422124 2 S pz
26 -0.308752 1 Zn pz 17 -0.191402 1 Zn pz
172 0.186063 3 S pz 20 -0.158664 1 Zn pz
153 -0.118323 2 S dxz 141 -0.106180 2 S pz
190 0.095823 3 S dxz 178 -0.072288 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.145970D-02
MO Center= -9.7D-01, 1.6D-01, -2.3D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.590744 2 S px 132 0.960603 2 S s
169 -0.918949 3 S s 24 0.753521 1 Zn px
170 -0.608552 3 S px 179 0.444097 3 S px
7 0.403303 1 Zn s 8 -0.380663 1 Zn s
59 -0.372740 1 Zn dzz 57 -0.348123 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813098D-02
MO Center= 5.5D-02, 1.6D-01, -1.6D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216613 2 S py 171 -1.096118 3 S py
143 -0.375231 2 S py 180 0.283657 3 S py
55 0.199332 1 Zn dxy 140 -0.156845 2 S py
177 0.144522 3 S py 189 -0.102117 3 S dxy
137 -0.088106 2 S py 174 0.081828 3 S py
Vector 42 Occ=0.000000D+00 E=-5.607741D-02
MO Center= 1.0D-01, 1.6D-01, 6.2D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.300968 2 S pz 172 -1.039385 3 S pz
144 -0.398552 2 S pz 181 0.321866 3 S pz
29 -0.220414 1 Zn pz 56 0.185702 1 Zn dxz
141 -0.153068 2 S pz 178 0.141033 3 S pz
138 -0.088547 2 S pz 190 -0.082790 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.507425D-02
MO Center= 1.1D+00, 1.6D-01, -4.4D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.326875 2 S s 169 -5.180265 3 S s
24 4.403825 1 Zn px 170 2.492270 3 S px
133 2.105278 2 S px 142 0.641335 2 S px
27 0.499604 1 Zn px 179 0.423909 3 S px
15 0.365476 1 Zn px 59 0.208911 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984299D-02
MO Center= 5.1D-02, 1.6D-01, 2.3D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697298 1 Zn dyz 192 0.260749 3 S dyz
155 0.216199 2 S dyz 52 -0.164290 1 Zn dyz
40 -0.146312 1 Zn dyz 34 -0.121620 1 Zn dyz
186 0.066103 3 S dyz 149 0.054403 2 S dyz
116 -0.053988 1 Zn gyyyz 118 -0.054020 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947125D-02
MO Center= 5.2D-02, 1.6D-01, 1.7D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.174780 2 S s 59 -0.985850 1 Zn dzz
7 0.913477 1 Zn s 24 0.696143 1 Zn px
8 -0.681674 1 Zn s 57 0.659076 1 Zn dyy
169 -0.601512 3 S s 170 0.518325 3 S px
54 -0.295449 1 Zn dxx 133 0.235525 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314854D-02
MO Center= -3.8D-01, 1.5D-01, -2.6D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129541 1 Zn s 8 -3.532207 1 Zn s
54 -1.616917 1 Zn dxx 132 1.594420 2 S s
169 1.421336 3 S s 57 -1.249071 1 Zn dyy
59 -0.915349 1 Zn dzz 142 0.794624 2 S px
179 -0.727937 3 S px 133 -0.565252 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944897D-02
MO Center= 7.4D-02, 1.6D-01, 4.6D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.830086 3 S py 134 1.783060 2 S py
28 -1.641923 1 Zn py 25 -0.557706 1 Zn py
180 -0.497870 3 S py 143 -0.493685 2 S py
189 0.126837 3 S dxy 177 -0.116973 3 S py
152 -0.115732 2 S dxy 140 -0.113428 2 S py
Vector 48 Occ=0.000000D+00 E=-1.899867D-02
MO Center= 3.7D-01, 1.6D-01, 3.1D-07, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366524 1 Zn px 169 -2.354291 3 S s
132 2.037653 2 S s 125 -0.985736 2 S s
162 0.787243 3 S s 170 -0.612975 3 S px
7 -0.523112 1 Zn s 133 -0.391243 2 S px
8 0.363341 1 Zn s 179 0.265104 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794136D-02
MO Center= 2.6D-01, 1.5D-01, -6.7D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979420 3 S pz 135 1.692836 2 S pz
29 -1.634052 1 Zn pz 181 -0.619043 3 S pz
26 -0.556897 1 Zn pz 144 -0.437899 2 S pz
178 -0.122477 3 S pz 153 -0.120534 2 S dxz
190 0.107080 3 S dxz 141 -0.102603 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.294067D-04
MO Center= 3.6D-02, 1.5D-01, -3.4D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317278 1 Zn dxy 180 -0.866063 3 S py
143 0.852978 2 S py 189 -0.425954 3 S dxy
152 -0.367463 2 S dxy 171 0.338129 3 S py
134 -0.289921 2 S py 31 -0.201878 1 Zn dxy
183 -0.145232 3 S dxy 146 -0.129417 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.882765D-03
MO Center= 3.0D-02, 1.6D-01, 4.6D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367850 1 Zn dxz 181 -0.888703 3 S pz
144 0.879716 2 S pz 153 -0.396673 2 S dxz
135 -0.379473 2 S pz 190 -0.364959 3 S dxz
172 0.245281 3 S pz 32 -0.195697 1 Zn dxz
147 -0.136247 2 S dxz 184 -0.131655 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.193087D-02
MO Center= -2.0D-01, 1.4D-01, -1.5D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.534139 1 Zn s 169 -9.324043 3 S s
132 -7.776971 2 S s 133 -3.971174 2 S px
170 3.785408 3 S px 8 -1.729910 1 Zn s
59 -1.021395 1 Zn dzz 57 -0.997856 1 Zn dyy
179 0.647767 3 S px 24 0.553084 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.850624D-02
MO Center= 3.5D-01, 1.6D-01, -8.3D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.112283 2 S s 24 5.900360 1 Zn px
169 -4.581507 3 S s 7 -3.333700 1 Zn s
142 1.909473 2 S px 179 1.798131 3 S px
27 1.500888 1 Zn px 162 -1.042027 3 S s
125 1.025264 2 S s 15 1.010688 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.640223D-02
MO Center= 4.7D-02, 1.7D-01, 7.1D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679668 1 Zn py 16 -0.906768 1 Zn py
19 -0.739114 1 Zn py 134 -0.702373 2 S py
171 -0.698732 3 S py 28 -0.625588 1 Zn py
13 -0.303394 1 Zn py 88 0.276548 1 Zn fyzz
86 0.274433 1 Zn fyyy 81 0.233403 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.843491D-02
MO Center= 3.1D-02, 1.6D-01, -6.0D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680150 1 Zn pz 17 -0.912872 1 Zn pz
20 -0.744112 1 Zn pz 172 -0.721839 3 S pz
135 -0.690671 2 S pz 29 -0.620588 1 Zn pz
14 -0.304985 1 Zn pz 89 0.277302 1 Zn fzzz
87 0.275185 1 Zn fyyz 82 0.236150 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.752658D-02
MO Center= -7.1D-01, 1.6D-01, -1.9D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.236462 1 Zn px 169 -15.849354 3 S s
132 14.412662 2 S s 133 5.394806 2 S px
170 5.263975 3 S px 7 2.386305 1 Zn s
18 -0.971979 1 Zn px 179 0.759312 3 S px
27 0.733385 1 Zn px 162 -0.728907 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758989D-02
MO Center= 7.8D-01, 1.6D-01, -2.8D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.683350 3 S s 7 3.659002 1 Zn s
24 -3.286197 1 Zn px 170 -2.727374 3 S px
162 -2.631776 3 S s 125 -2.594655 2 S s
59 -2.532730 1 Zn dzz 132 -2.532921 2 S s
57 -2.478881 1 Zn dyy 142 -2.310820 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679804D-01
MO Center= 5.7D-01, 1.6D-01, 1.7D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323133 3 S py 171 -1.899316 3 S py
143 -1.755012 2 S py 134 1.278545 2 S py
177 -0.711168 3 S py 140 0.593969 2 S py
189 0.248787 3 S dxy 49 -0.163189 1 Zn dxy
28 0.143886 1 Zn py 174 -0.110960 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747876D-01
MO Center= -7.7D-01, 1.6D-01, -2.7D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.421030 2 S pz 135 -1.951335 2 S pz
181 -1.644550 3 S pz 172 1.175703 3 S pz
141 -0.776109 2 S pz 178 0.550248 3 S pz
153 -0.231862 2 S dxz 29 0.179775 1 Zn pz
50 0.164997 1 Zn dxz 138 -0.115385 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761461D-01
MO Center= -1.7D-01, 1.6D-01, 2.6D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.889994 1 Zn s 54 -7.413151 1 Zn dxx
59 -3.618356 1 Zn dzz 57 -3.539891 1 Zn dyy
142 3.499045 2 S px 179 -3.078073 3 S px
8 -2.830858 1 Zn s 162 2.782267 3 S s
125 2.698772 2 S s 132 2.522983 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775234D-01
MO Center= 8.0D-01, 1.5D-01, -2.7D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291247 3 S dyz 155 -0.842452 2 S dyz
186 0.285790 3 S dyz 58 -0.205885 1 Zn dyz
149 -0.182011 2 S dyz 84 0.161469 1 Zn fxyz
52 0.025939 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795823D-01
MO Center= 5.6D-01, 1.6D-01, 4.4D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.086657 1 Zn s 54 -2.950650 1 Zn dxx
57 -1.829470 1 Zn dyy 59 -1.651885 1 Zn dzz
142 1.316740 2 S px 8 -1.214812 1 Zn s
162 0.928121 3 S s 125 0.918659 2 S s
179 -0.808336 3 S px 133 -0.696591 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933257D-01
MO Center= -5.8D-01, 1.6D-01, -3.7D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280174 2 S py 134 2.208510 2 S py
171 1.774064 3 S py 180 -1.626118 3 S py
28 -0.914446 1 Zn py 140 0.666065 2 S py
152 0.614958 2 S dxy 189 -0.598426 3 S dxy
177 0.449617 3 S py 25 -0.231522 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.025049D-01
MO Center= 7.2D-01, 1.6D-01, 2.2D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393530 3 S pz 172 2.295639 3 S pz
135 1.712975 2 S pz 144 -1.611212 2 S pz
29 -0.909918 1 Zn pz 178 0.694133 3 S pz
190 -0.582485 3 S dxz 153 0.552850 2 S dxz
141 0.462346 2 S pz 26 -0.232527 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262666D-01
MO Center= -8.6D-01, 1.6D-01, 7.7D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293702 2 S dyz 192 0.832077 3 S dyz
58 -0.724161 1 Zn dyz 149 0.289748 2 S dyz
186 0.190877 3 S dyz 52 0.071547 1 Zn dyz
40 0.052567 1 Zn dyz 84 -0.031719 1 Zn fxyz
109 0.027640 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271223D-01
MO Center= -8.3D-01, 1.6D-01, -1.2D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.129786 3 S s 7 -0.852752 1 Zn s
24 -0.780703 1 Zn px 156 0.645747 2 S dzz
154 -0.639294 2 S dyy 57 0.519072 1 Zn dyy
132 -0.464931 2 S s 179 -0.446486 3 S px
191 -0.420436 3 S dyy 193 0.409749 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409422D-01
MO Center= 4.4D-01, 1.5D-01, 1.1D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.562002 1 Zn px 169 -14.174898 3 S s
132 12.309802 2 S s 179 4.247432 3 S px
142 3.515371 2 S px 162 -1.771201 3 S s
27 1.673234 1 Zn px 170 1.531800 3 S px
133 1.339133 2 S px 125 1.031858 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621314D-01
MO Center= 5.9D-02, 1.6D-01, -1.2D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.594860 3 S py 143 1.430271 2 S py
171 -1.220650 3 S py 134 -1.151966 2 S py
189 -0.935008 3 S dxy 152 0.880066 2 S dxy
16 -0.477589 1 Zn py 28 0.449139 1 Zn py
140 -0.421577 2 S py 177 -0.412786 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745180D-01
MO Center= -1.2D-01, 1.6D-01, 2.9D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469097 2 S pz 181 1.359409 3 S pz
172 -1.096071 3 S pz 135 -1.081418 2 S pz
153 1.000646 2 S dxz 190 -0.870955 3 S dxz
17 -0.467480 1 Zn pz 178 -0.410184 3 S pz
29 0.406930 1 Zn pz 141 -0.383962 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864804D-01
MO Center= -2.9D-01, 1.6D-01, -1.6D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.451148 1 Zn s 169 -8.631106 3 S s
132 -6.330761 2 S s 170 3.526050 3 S px
125 3.415036 2 S s 59 -2.742117 1 Zn dzz
57 -2.716293 1 Zn dyy 133 -2.465084 2 S px
24 2.008533 1 Zn px 124 -1.288919 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016045D-01
MO Center= 2.3D-01, 1.5D-01, -1.7D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.210092 1 Zn px 132 7.541478 2 S s
162 -6.483083 3 S s 125 5.985075 2 S s
169 -4.621070 3 S s 7 -3.773637 1 Zn s
133 2.726919 2 S px 161 1.927875 3 S s
124 -1.547931 2 S s 188 1.536747 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682105D-01
MO Center= -9.8D-02, 1.6D-01, 3.1D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699222 1 Zn dxy 180 -1.672619 3 S py
143 1.627611 2 S py 49 -1.256706 1 Zn dxy
152 1.015411 2 S dxy 189 0.916287 3 S dxy
31 0.577220 1 Zn dxy 171 0.526496 3 S py
134 -0.519499 2 S py 37 -0.340865 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778728D-01
MO Center= 1.9D-01, 1.6D-01, -2.8D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680120 1 Zn dxz 181 -1.724025 3 S pz
144 1.532162 2 S pz 50 -1.296944 1 Zn dxz
190 1.020410 3 S dxz 153 0.901723 2 S dxz
32 0.599139 1 Zn dxz 172 0.557990 3 S pz
135 -0.463779 2 S pz 38 -0.347057 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.965974D-01
MO Center= 1.7D-02, 1.6D-01, -5.0D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.781328 1 Zn dxx 4 2.594008 1 Zn s
5 2.493904 1 Zn s 169 -2.037363 3 S s
59 1.805270 1 Zn dzz 57 1.792596 1 Zn dyy
132 -1.639647 2 S s 170 1.240899 3 S px
133 -1.069746 2 S px 162 -0.906641 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002361D-01
MO Center= 1.6D-02, 1.6D-01, 9.9D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710174 1 Zn dyz 58 -1.551069 1 Zn dyz
34 -1.364296 1 Zn dyz 40 0.659602 1 Zn dyz
109 0.275797 1 Zn gxxyz 116 0.275307 1 Zn gyyyz
118 0.274987 1 Zn gyzzz 46 -0.218782 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.003639D-01
MO Center= 1.6D-02, 1.6D-01, -2.0D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.367470 1 Zn dyy 53 -1.342274 1 Zn dzz
57 -0.828306 1 Zn dyy 59 0.722930 1 Zn dzz
35 0.701952 1 Zn dzz 33 -0.661988 1 Zn dyy
41 -0.340917 1 Zn dzz 39 0.318511 1 Zn dyy
162 -0.196958 3 S s 108 0.144559 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.435536D-01
MO Center= -4.3D-01, 1.6D-01, -1.1D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.537346 2 S s 162 12.608051 3 S s
54 -7.966620 1 Zn dxx 4 6.784158 1 Zn s
5 5.358230 1 Zn s 142 4.369239 2 S px
179 -3.638397 3 S px 59 2.701688 1 Zn dzz
124 -2.711731 2 S s 57 2.685056 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.639876D-01
MO Center= 3.6D-01, 1.5D-01, -4.4D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.043595 3 S s 125 -4.567267 2 S s
179 -3.311949 3 S px 15 -3.070132 1 Zn px
142 -2.563345 2 S px 18 -2.371318 1 Zn px
24 -1.880166 1 Zn px 4 1.720866 1 Zn s
161 -1.701024 3 S s 5 1.631783 1 Zn s
Vector 79 Occ=0.000000D+00 E= 6.054672D-01
MO Center= 9.1D-03, 1.6D-01, 3.2D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792116 1 Zn dxy 31 -1.293942 1 Zn dxy
55 -1.225563 1 Zn dxy 189 0.748129 3 S dxy
152 0.710065 2 S dxy 37 0.622412 1 Zn dxy
111 0.260692 1 Zn gxyyy 113 0.260258 1 Zn gxyzz
106 0.249727 1 Zn gxxxy 171 0.240301 3 S py
Vector 80 Occ=0.000000D+00 E= 6.138988D-01
MO Center= 4.5D-02, 1.6D-01, -2.7D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.770389 1 Zn dxz 32 -1.280240 1 Zn dxz
56 -1.179993 1 Zn dxz 190 0.788818 3 S dxz
153 0.704172 2 S dxz 38 0.613699 1 Zn dxz
112 0.257758 1 Zn gxyyz 114 0.257321 1 Zn gxzzz
107 0.246256 1 Zn gxxxz 172 0.240809 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.248174D-01
MO Center= 1.2D-01, 1.6D-01, -1.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.692821 1 Zn s 54 -12.592235 1 Zn dxx
162 8.972183 3 S s 5 -8.256789 1 Zn s
57 -7.642471 1 Zn dyy 59 -7.642269 1 Zn dzz
125 7.574893 2 S s 4 -6.420027 1 Zn s
3 -3.304933 1 Zn s 179 -3.310363 3 S px
Vector 82 Occ=0.000000D+00 E= 7.502157D-01
MO Center= 1.5D-02, 1.6D-01, -1.1D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.569252 1 Zn fxxy 16 1.553209 1 Zn py
25 -1.392622 1 Zn py 86 -1.386261 1 Zn fyyy
88 -1.382579 1 Zn fyzz 19 0.972819 1 Zn py
13 0.877982 1 Zn py 171 0.380912 3 S py
134 0.366708 2 S py 22 -0.353469 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.538740D-01
MO Center= 1.5D-02, 1.6D-01, 1.0D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.569248 1 Zn fxxz 17 1.552913 1 Zn pz
26 -1.390593 1 Zn pz 87 -1.388092 1 Zn fyyz
89 -1.383809 1 Zn fzzz 20 0.972287 1 Zn pz
14 0.877828 1 Zn pz 172 0.382792 3 S pz
135 0.365649 2 S pz 23 -0.353457 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.124655D-01
MO Center= 4.0D-02, 1.6D-01, -1.2D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.532362 1 Zn px 169 -7.121466 3 S s
132 6.283037 2 S s 170 2.182117 3 S px
15 -1.973681 1 Zn px 133 1.856915 2 S px
80 1.698849 1 Zn fxxx 83 1.667923 1 Zn fxyy
85 1.669692 1 Zn fxzz 125 1.620205 2 S s
Vector 85 Occ=0.000000D+00 E= 9.812080D-01
MO Center= 2.5D-02, 1.6D-01, -2.5D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.926785 1 Zn s 5 4.362834 1 Zn s
54 3.503264 1 Zn dxx 132 -2.810924 2 S s
7 2.635140 1 Zn s 162 2.503399 3 S s
48 -2.469615 1 Zn dxx 125 2.312262 2 S s
169 -2.149322 3 S s 57 1.886729 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.273465D+00
MO Center= -1.6D-01, 1.6D-01, -3.9D-11, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.539551 2 S s 162 -7.706171 3 S s
24 3.151314 1 Zn px 151 -2.782271 2 S dxx
154 -2.784784 2 S dyy 156 -2.784500 2 S dzz
191 2.586398 3 S dyy 188 2.565796 3 S dxx
193 2.570122 3 S dzz 123 -1.137899 2 S s
Vector 87 Occ=0.000000D+00 E= 1.349201D+00
MO Center= 2.4D-01, 1.6D-01, 1.3D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.400580 1 Zn fxxy 180 -1.106607 3 S py
177 1.086734 3 S py 174 -1.001606 3 S py
143 -0.910705 2 S py 140 0.877581 2 S py
137 -0.814653 2 S py 171 0.767368 3 S py
134 0.660893 2 S py 86 -0.549978 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.361505D+00
MO Center= -1.5D-01, 1.6D-01, -1.3D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.446997 1 Zn fxxz 141 1.042412 2 S pz
144 -1.038543 2 S pz 138 -0.961570 2 S pz
181 -0.924351 3 S pz 178 0.866317 3 S pz
175 -0.817381 3 S pz 135 0.726104 2 S pz
172 0.663418 3 S pz 87 -0.596604 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.374642D+00
MO Center= 2.3D-02, 1.6D-01, 4.1D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.956522 1 Zn fxyz 74 -0.275110 1 Zn fxyz
186 -0.235140 3 S dyz 149 0.220511 2 S dyz
64 0.108761 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.374685D+00
MO Center= 2.3D-02, 1.6D-01, -6.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.988525 1 Zn fxyy 85 -1.967493 1 Zn fxzz
125 -0.237169 2 S s 7 -0.146769 1 Zn s
162 -0.142665 3 S s 73 -0.137375 1 Zn fxyy
75 0.137668 1 Zn fxzz 54 0.131786 1 Zn dxx
148 0.121976 2 S dyy 187 0.120692 3 S dzz
Vector 91 Occ=0.000000D+00 E= 1.382927D+00
MO Center= 1.7D-02, 1.6D-01, 1.3D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.460339 1 Zn fyzz 86 -0.820627 1 Zn fyyy
78 -0.166866 1 Zn fyzz 19 0.073769 1 Zn py
16 -0.069556 1 Zn py 68 0.067895 1 Zn fyzz
76 0.055328 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.382929D+00
MO Center= 1.7D-02, 1.6D-01, 1.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.443938 1 Zn fyyz 89 -0.836719 1 Zn fzzz
77 -0.167810 1 Zn fyyz 20 0.079015 1 Zn pz
67 0.067498 1 Zn fyyz 17 -0.063312 1 Zn pz
79 0.054363 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.436009D+00
MO Center= 7.8D-02, 1.6D-01, -5.9D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.662428 3 S s 125 12.673489 2 S s
7 6.876749 1 Zn s 54 -6.457603 1 Zn dxx
188 -3.805768 3 S dxx 151 -3.525319 2 S dxx
191 -3.268830 3 S dyy 193 -3.245394 3 S dzz
154 -3.018215 2 S dyy 156 -3.017106 2 S dzz
Vector 94 Occ=0.000000D+00 E= 1.448285D+00
MO Center= -1.5D-01, 1.6D-01, 8.8D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.461996 2 S py 177 -1.394341 3 S py
137 -1.307745 2 S py 174 1.224423 3 S py
143 -1.192826 2 S py 180 1.121609 3 S py
134 0.650809 2 S py 171 -0.597166 3 S py
49 0.432686 1 Zn dxy 55 -0.365959 1 Zn dxy
Vector 95 Occ=0.000000D+00 E= 1.465803D+00
MO Center= -3.3D-02, 1.6D-01, 2.9D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.434315 2 S pz 178 -1.412128 3 S pz
138 -1.269795 2 S pz 175 1.262237 3 S pz
144 -1.147879 2 S pz 181 1.153326 3 S pz
172 -0.622461 3 S pz 135 0.616996 2 S pz
50 0.421749 1 Zn dxz 56 -0.365802 1 Zn dxz
Vector 96 Occ=0.000000D+00 E= 1.554449D+00
MO Center= -1.4D-01, 1.6D-01, -5.6D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.799109 1 Zn s 169 2.212653 3 S s
5 2.141961 1 Zn s 7 -2.032415 1 Zn s
24 -1.915171 1 Zn px 54 1.746879 1 Zn dxx
132 -1.700567 2 S s 142 -1.605358 2 S px
57 1.415699 1 Zn dyy 59 1.413621 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597460D+00
MO Center= 1.2D-01, 1.6D-01, 5.4D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.432740 1 Zn s 5 11.221093 1 Zn s
7 -9.460634 1 Zn s 54 8.750941 1 Zn dxx
57 7.416340 1 Zn dyy 59 7.418421 1 Zn dzz
3 6.960201 1 Zn s 48 5.929687 1 Zn dxx
51 5.165822 1 Zn dyy 53 5.163110 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.598950D+00
MO Center= -9.5D-02, 1.6D-01, -2.8D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.740486 1 Zn fxxy 4 1.454710 1 Zn s
140 -1.128241 2 S py 177 -1.068239 3 S py
5 1.057972 1 Zn s 137 0.928623 2 S py
143 0.928985 2 S py 7 -0.887954 1 Zn s
174 0.858068 3 S py 180 0.861706 3 S py
Vector 99 Occ=0.000000D+00 E= 1.611598D+00
MO Center= 1.8D-01, 1.6D-01, -1.7D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.715677 1 Zn fxxz 178 -1.218376 3 S pz
141 -1.028519 2 S pz 175 0.995340 3 S pz
181 0.974324 3 S pz 144 0.855831 2 S pz
138 0.839817 2 S pz 172 -0.644472 3 S pz
135 -0.573432 2 S pz 89 -0.497762 1 Zn fzzz
Vector 100 Occ=0.000000D+00 E= 1.842281D+00
MO Center= -7.4D-02, 1.6D-01, 5.2D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.090848 1 Zn dxx 48 2.914326 1 Zn dxx
162 -2.498994 3 S s 139 -2.149048 2 S px
176 2.054312 3 S px 4 2.014894 1 Zn s
125 -1.942324 2 S s 3 1.459147 1 Zn s
136 1.137122 2 S px 173 -1.087173 3 S px
Vector 101 Occ=0.000000D+00 E= 1.879964D+00
MO Center= -1.7D+00, 1.7D-01, 9.2D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.795379 2 S dyz 155 -1.139460 2 S dyz
84 -0.677943 1 Zn fxyz 186 -0.617398 3 S dyz
192 0.388898 3 S dyz 58 0.091057 1 Zn dyz
Vector 102 Occ=0.000000D+00 E= 1.880347D+00
MO Center= -1.8D+00, 1.7D-01, 1.9D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.922264 2 S dyy 150 -0.901117 2 S dzz
154 -0.617215 2 S dyy 156 0.540651 2 S dzz
85 0.384038 1 Zn fxzz 83 -0.272378 1 Zn fxyy
185 -0.263213 3 S dyy 187 0.256795 3 S dzz
193 -0.181297 3 S dzz 169 -0.164340 3 S s
Vector 103 Occ=0.000000D+00 E= 1.887261D+00
MO Center= 1.7D+00, 1.5D-01, -1.2D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.803213 3 S dyz 192 -1.157573 3 S dyz
149 0.645544 2 S dyz 155 -0.418155 2 S dyz
84 0.359021 1 Zn fxyz 58 0.188441 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.888570D+00
MO Center= 1.7D+00, 1.5D-01, -6.4D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.911598 3 S dyy 187 -0.880471 3 S dzz
193 0.630209 3 S dzz 169 0.579437 3 S s
191 -0.519853 3 S dyy 24 -0.478950 1 Zn px
48 -0.448412 1 Zn dxx 139 0.444658 2 S px
85 -0.399612 1 Zn fxzz 7 -0.394823 1 Zn s
Vector 105 Occ=0.000000D+00 E= 1.962114D+00
MO Center= 2.6D-01, 1.6D-01, 5.1D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.086378 1 Zn px 169 -4.050226 3 S s
132 3.839665 2 S s 83 2.169943 1 Zn fxyy
125 2.160938 2 S s 85 2.133411 1 Zn fxzz
176 -1.738102 3 S px 15 -1.394703 1 Zn px
18 -1.045741 1 Zn px 142 0.977253 2 S px
Vector 106 Occ=0.000000D+00 E= 2.023229D+00
MO Center= -6.4D-01, 1.6D-01, 5.9D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.479936 2 S dxy 152 -1.239412 2 S dxy
81 1.075522 1 Zn fxxy 183 -1.043854 3 S dxy
189 0.903208 3 S dxy 86 -0.441337 1 Zn fyyy
88 -0.442379 1 Zn fyzz 16 0.248301 1 Zn py
19 0.230978 1 Zn py 177 -0.154856 3 S py
Vector 107 Occ=0.000000D+00 E= 2.029004D+00
MO Center= -1.7D+00, 1.7D-01, -1.1D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.785256 2 S dxz 153 -1.518083 2 S dxz
82 0.946236 1 Zn fxxz 184 -0.446043 3 S dxz
87 -0.387276 1 Zn fyyz 89 -0.388135 1 Zn fzzz
56 -0.367272 1 Zn dxz 190 0.368273 3 S dxz
50 -0.309825 1 Zn dxz 38 -0.279942 1 Zn dxz
Vector 108 Occ=0.000000D+00 E= 2.041319D+00
MO Center= 6.1D-01, 1.6D-01, -2.5D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.547859 3 S dxy 189 -1.392517 3 S dxy
146 1.145393 2 S dxy 152 -1.030070 2 S dxy
37 -0.965863 1 Zn dxy 49 -0.917747 1 Zn dxy
31 0.890276 1 Zn dxy 55 -0.643778 1 Zn dxy
180 0.449876 3 S py 143 -0.406366 2 S py
Vector 109 Occ=0.000000D+00 E= 2.063107D+00
MO Center= 1.7D+00, 1.5D-01, 1.5D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.809085 3 S dxz 190 -1.613709 3 S dxz
38 -1.055811 1 Zn dxz 32 0.958373 1 Zn dxz
50 -0.938229 1 Zn dxz 147 0.556920 2 S dxz
153 -0.542624 2 S dxz 82 -0.513085 1 Zn fxxz
56 -0.507932 1 Zn dxz 181 0.399200 3 S pz
Vector 110 Occ=0.000000D+00 E= 2.084237D+00
MO Center= 1.7D-02, 1.6D-01, 4.3D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.678399 1 Zn dyz 34 -3.924007 1 Zn dyz
52 2.358959 1 Zn dyz 109 1.509842 1 Zn gxxyz
116 1.508783 1 Zn gyyyz 118 1.510170 1 Zn gyzzz
46 -1.369988 1 Zn dyz 58 -0.786677 1 Zn dyz
94 0.212867 1 Zn gxxyz 101 0.213410 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.084281D+00
MO Center= 1.7D-02, 1.6D-01, -7.9D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.347345 1 Zn dyy 41 -2.330976 1 Zn dzz
33 -1.966844 1 Zn dyy 35 1.957113 1 Zn dzz
51 1.176928 1 Zn dyy 53 -1.182091 1 Zn dzz
115 0.757631 1 Zn gyyyy 108 0.753353 1 Zn gxxyy
110 -0.756458 1 Zn gxxzz 119 -0.751809 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.160131D+00
MO Center= 3.9D-02, 1.6D-01, 7.4D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.809923 1 Zn dxy 31 -4.081859 1 Zn dxy
49 2.742775 1 Zn dxy 111 1.541022 1 Zn gxyyy
113 1.542700 1 Zn gxyzz 106 1.530483 1 Zn gxxxy
43 -1.411925 1 Zn dxy 55 -1.354504 1 Zn dxy
180 0.304508 3 S py 143 -0.298830 2 S py
Vector 113 Occ=0.000000D+00 E= 2.165244D+00
MO Center= 6.0D-02, 1.6D-01, -7.2D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.782459 1 Zn dxz 32 -4.057224 1 Zn dxz
50 2.721066 1 Zn dxz 112 1.530075 1 Zn gxyyz
114 1.531752 1 Zn gxzzz 107 1.521362 1 Zn gxxxz
44 -1.403642 1 Zn dxz 56 -1.367256 1 Zn dxz
184 0.320191 3 S dxz 181 0.316308 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.219184D+00
MO Center= -2.6D-02, 1.6D-01, -1.5D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.721566 1 Zn dxx 4 -3.706897 1 Zn s
5 -3.263932 1 Zn s 176 2.423671 3 S px
139 -2.403510 2 S px 162 -2.332305 3 S s
125 -2.215946 2 S s 36 2.150805 1 Zn dxx
35 1.840478 1 Zn dzz 33 1.821427 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.314142D+00
MO Center= 5.8D-02, 1.6D-01, -4.5D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.329638 1 Zn px 162 -2.266909 3 S s
125 2.044153 2 S s 18 1.780290 1 Zn px
85 -1.788045 1 Zn fxzz 83 -1.778072 1 Zn fxyy
176 1.580180 3 S px 139 1.282061 2 S px
188 -1.262897 3 S dxx 161 1.109506 3 S s
Vector 116 Occ=0.000000D+00 E= 2.473860D+00
MO Center= 4.6D-02, 1.6D-01, 4.2D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.429478 3 S s 125 4.165764 2 S s
54 -3.899987 1 Zn dxx 36 2.437945 1 Zn dxx
30 -2.245505 1 Zn dxx 7 -2.230644 1 Zn s
169 1.810433 3 S s 161 -1.535526 3 S s
132 1.375602 2 S s 179 -1.381728 3 S px
Vector 117 Occ=0.000000D+00 E= 3.578162D+00
MO Center= -2.0D-01, 1.6D-01, 1.8D-11, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.508839 2 S s 124 5.469866 2 S s
161 -4.933619 3 S s 162 -4.952579 3 S s
151 -2.559314 2 S dxx 154 -2.512462 2 S dyy
156 -2.512443 2 S dzz 188 2.319704 3 S dxx
191 2.267739 3 S dyy 193 2.263387 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.692099D+00
MO Center= 1.3D-01, 1.6D-01, 5.6D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.731919 3 S s 125 8.158264 2 S s
7 5.768313 1 Zn s 161 5.284232 3 S s
124 4.974027 2 S s 54 -3.925018 1 Zn dxx
188 -3.279780 3 S dxx 191 -3.116789 3 S dyy
193 -3.112327 3 S dzz 151 -3.091191 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.736661D+00
MO Center= 1.7D-02, 1.6D-01, -8.9D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.465408 1 Zn fxxy 76 1.413131 1 Zn fyyy
78 1.408531 1 Zn fyzz 13 -1.218679 1 Zn py
86 -0.937078 1 Zn fyyy 88 -0.935162 1 Zn fyzz
81 -0.923823 1 Zn fxxy 16 0.543846 1 Zn py
25 -0.510088 1 Zn py 22 -0.398868 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.739805D+00
MO Center= 1.7D-02, 1.6D-01, 8.1D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.465082 1 Zn fxxz 77 1.414890 1 Zn fyyz
79 1.410286 1 Zn fzzz 14 -1.217808 1 Zn pz
87 -0.938401 1 Zn fyyz 89 -0.936476 1 Zn fzzz
82 -0.925040 1 Zn fxxz 17 0.544327 1 Zn pz
26 -0.509998 1 Zn pz 23 -0.398276 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940599D+00
MO Center= 5.9D-02, 1.6D-01, -6.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.358832 1 Zn px 132 1.692679 2 S s
162 -1.646640 3 S s 169 -1.640093 3 S s
161 -1.589183 3 S s 73 -1.519722 1 Zn fxyy
75 -1.511297 1 Zn fxzz 70 -1.240902 1 Zn fxxx
124 1.239315 2 S s 125 1.240161 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192787D+00
MO Center= 9.6D-03, 1.6D-01, 1.8D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.476873 1 Zn s 3 14.641519 1 Zn s
48 11.370235 1 Zn dxx 51 11.008954 1 Zn dyy
53 11.008701 1 Zn dzz 6 -10.599806 1 Zn s
5 9.306557 1 Zn s 7 -6.327831 1 Zn s
54 6.210302 1 Zn dxx 57 6.139380 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665321D+00
MO Center= 1.7D-02, 1.6D-01, -5.2D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836242 1 Zn fyyz 87 -1.564349 1 Zn fyyz
79 -0.943941 1 Zn fzzz 89 0.525015 1 Zn fzzz
67 0.158602 1 Zn fyyz 69 -0.052947 1 Zn fzzz
20 -0.038669 1 Zn pz 17 0.034102 1 Zn pz
74 0.025183 1 Zn fxyz
Vector 124 Occ=0.000000D+00 E= 4.665321D+00
MO Center= 1.7D-02, 1.6D-01, -5.1D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.834641 1 Zn fyzz 88 -1.563108 1 Zn fyzz
76 -0.945541 1 Zn fyyy 86 0.526255 1 Zn fyyy
68 0.158625 1 Zn fyzz 66 -0.052924 1 Zn fyyy
19 -0.038839 1 Zn py 16 0.034696 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.675357D+00
MO Center= 1.7D-02, 1.6D-01, -2.5D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635299 1 Zn fxyz 84 -2.583000 1 Zn fxyz
64 0.259640 1 Zn fxyz 192 0.083084 3 S dyz
155 -0.074335 2 S dyz 186 -0.044166 3 S dyz
149 0.040879 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675366D+00
MO Center= 1.7D-02, 1.6D-01, -1.0D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.319659 1 Zn fxyy 75 -2.315614 1 Zn fxzz
83 -1.295579 1 Zn fxyy 85 1.287428 1 Zn fxzz
63 0.129852 1 Zn fxyy 65 -0.129788 1 Zn fxzz
191 0.044109 3 S dyy 193 -0.038989 3 S dzz
154 -0.038487 2 S dyy 156 0.035859 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790533D+00
MO Center= 1.8D-02, 1.6D-01, 2.2D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.968953 1 Zn fxxy 81 -1.802062 1 Zn fxxy
78 -0.770054 1 Zn fyzz 76 -0.758234 1 Zn fyyy
88 0.561546 1 Zn fyzz 86 0.554980 1 Zn fyyy
189 -0.278531 3 S dxy 152 0.256383 2 S dxy
61 0.169465 1 Zn fxxy 177 0.140713 3 S py
Vector 128 Occ=0.000000D+00 E= 4.793564D+00
MO Center= 1.9D-02, 1.6D-01, -2.2D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.969100 1 Zn fxxz 82 -1.803219 1 Zn fxxz
79 -0.764106 1 Zn fzzz 77 -0.752649 1 Zn fyyz
89 0.558723 1 Zn fzzz 87 0.552361 1 Zn fyyz
190 -0.279904 3 S dxz 153 0.256303 2 S dxz
62 0.169522 1 Zn fxxz 178 0.141833 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092441D+00
MO Center= 1.6D-02, 1.6D-01, 2.2D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.977650 1 Zn fxyy 85 1.985038 1 Zn fxzz
75 -1.717894 1 Zn fxzz 73 -1.705046 1 Zn fxyy
70 1.469921 1 Zn fxxx 15 -1.189821 1 Zn px
24 1.181294 1 Zn px 169 -1.079174 3 S s
162 1.067710 3 S s 132 0.912476 2 S s
Vector 130 Occ=0.000000D+00 E= 5.992987D+00
MO Center= 1.7D-02, 1.6D-01, 7.8D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.289767 1 Zn dyz 40 -3.932306 1 Zn dyz
109 -3.377521 1 Zn gxxyz 116 -3.392699 1 Zn gyyyz
118 -3.388724 1 Zn gyzzz 46 1.671720 1 Zn dyz
52 -1.348070 1 Zn dyz 58 0.400148 1 Zn dyz
94 -0.064923 1 Zn gxxyz 103 -0.062748 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.992998D+00
MO Center= 1.7D-02, 1.6D-01, 9.7D-12, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.650314 1 Zn dyy 35 -2.639443 1 Zn dzz
39 -1.978168 1 Zn dyy 41 1.954137 1 Zn dzz
115 -1.704819 1 Zn gyyyy 108 -1.694385 1 Zn gxxyy
110 1.683102 1 Zn gxxzz 119 1.685880 1 Zn gzzzz
45 0.843789 1 Zn dyy 47 -0.827927 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051123D+00
MO Center= 1.6D-02, 1.6D-01, 9.8D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519194 1 Zn dxy 37 -4.160880 1 Zn dxy
111 -3.509163 1 Zn gxyyy 113 -3.504037 1 Zn gxyzz
106 -3.414450 1 Zn gxxxy 43 1.752805 1 Zn dxy
49 -1.619944 1 Zn dxy 55 0.663205 1 Zn dxy
180 -0.110814 3 S py 143 0.108537 2 S py
Vector 133 Occ=0.000000D+00 E= 6.054339D+00
MO Center= 1.6D-02, 1.6D-01, -9.7D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.520357 1 Zn dxz 38 -4.162045 1 Zn dxz
112 -3.511379 1 Zn gxyyz 114 -3.506248 1 Zn gxzzz
107 -3.415635 1 Zn gxxxz 44 1.753269 1 Zn dxz
50 -1.620700 1 Zn dxz 56 0.663439 1 Zn dxz
181 -0.110795 3 S pz 144 0.108649 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213412D+00
MO Center= 1.9D-02, 1.6D-01, 3.2D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.596098 1 Zn dxx 36 -2.869655 1 Zn dxx
54 2.280529 1 Zn dxx 162 -2.187363 3 S s
105 -2.104800 1 Zn gxxxx 117 2.107062 1 Zn gyyzz
125 -1.906185 2 S s 35 -1.806449 1 Zn dzz
33 -1.787491 1 Zn dyy 48 -1.519360 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082401D+00
MO Center= 1.7D-02, 1.6D-01, 5.9D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.910347 1 Zn gyyzz 115 -0.851718 1 Zn gyyyy
102 -0.713396 1 Zn gyyzz 119 -0.693580 1 Zn gzzzz
108 0.550569 1 Zn gxxyy 4 -0.460818 1 Zn s
110 -0.414532 1 Zn gxxzz 48 -0.170489 1 Zn dxx
51 -0.166858 1 Zn dyy 53 -0.167506 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082426D+00
MO Center= 1.7D-02, 1.6D-01, 6.1D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.386962 1 Zn gyyyz 118 -3.067786 1 Zn gyzzz
109 -0.973962 1 Zn gxxyz 101 -0.521593 1 Zn gyyyz
103 0.471492 1 Zn gyzzz 94 0.149446 1 Zn gxxyz
112 0.056416 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084420D+00
MO Center= 1.7D-02, 1.6D-01, 8.2D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.736008 1 Zn gxyzz 111 -2.454159 1 Zn gxyyy
98 -1.035166 1 Zn gxyzz 96 0.378858 1 Zn gxyyy
106 0.223341 1 Zn gxxxy 108 -0.042207 1 Zn gxxyy
110 0.035415 1 Zn gxxzz 91 -0.033002 1 Zn gxxxy
117 -0.030788 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084427D+00
MO Center= 1.7D-02, 1.6D-01, 1.0D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.027141 1 Zn gxyyz 114 -2.168481 1 Zn gxzzz
97 -1.082307 1 Zn gxyyz 99 0.332555 1 Zn gxzzz
107 -0.186555 1 Zn gxxxz 109 0.077300 1 Zn gxxyz
116 -0.033784 1 Zn gyyyz 92 0.027523 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085047D+00
MO Center= 1.8D-02, 1.6D-01, -1.6D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.695375 1 Zn gxxyy 110 -3.628688 1 Zn gxxzz
119 0.702882 1 Zn gzzzz 117 -0.658648 1 Zn gyyzz
93 -0.575820 1 Zn gxxyy 95 0.550286 1 Zn gxxzz
115 -0.512167 1 Zn gyyyy 104 -0.111814 1 Zn gzzzz
102 0.094977 1 Zn gyyzz 100 0.076155 1 Zn gyyyy
Vector 140 Occ=0.000000D+00 E= 7.085066D+00
MO Center= 1.8D-02, 1.6D-01, -2.6D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.323722 1 Zn gxxyz 118 -1.643633 1 Zn gyzzz
94 -1.126053 1 Zn gxxyz 116 -0.786360 1 Zn gyyyz
103 0.253886 1 Zn gyzzz 101 0.122034 1 Zn gyyyz
112 -0.086758 1 Zn gxyyz 107 0.032352 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.095812D+00
MO Center= 1.8D-02, 1.6D-01, -2.5D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548155 1 Zn gxxxy 113 -2.963520 1 Zn gxyzz
111 -2.388382 1 Zn gxyyy 91 -0.528817 1 Zn gxxxy
98 0.470508 1 Zn gxyzz 96 0.382095 1 Zn gxyyy
31 -0.145255 1 Zn dxy 37 0.123191 1 Zn dxy
49 0.092291 1 Zn dxy 189 0.083916 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098088D+00
MO Center= 1.8D-02, 1.6D-01, 2.0D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549893 1 Zn gxxxz 114 -2.654536 1 Zn gxzzz
112 -2.174631 1 Zn gxyyz 92 -0.529138 1 Zn gxxxz
99 0.422812 1 Zn gxzzz 97 0.349052 1 Zn gxyyz
32 -0.144463 1 Zn dxz 38 0.122741 1 Zn dxz
50 0.092262 1 Zn dxz 190 0.084283 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178677D+00
MO Center= 1.7D-02, 1.6D-01, -1.5D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.870654 1 Zn gxxzz 108 2.760241 1 Zn gxxyy
105 -1.511205 1 Zn gxxxx 117 -0.978768 1 Zn gyyzz
3 0.744753 1 Zn s 48 -0.668840 1 Zn dxx
4 0.645086 1 Zn s 5 0.644916 1 Zn s
95 -0.608727 1 Zn gxxzz 93 -0.591857 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045263D+00
MO Center= 1.8D-02, 1.6D-01, 2.9D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.384447 1 Zn s 3 27.334676 1 Zn s
6 -24.372251 1 Zn s 48 20.214189 1 Zn dxx
51 19.800500 1 Zn dyy 53 19.800016 1 Zn dzz
108 -17.454352 1 Zn gxxyy 110 -17.455851 1 Zn gxxzz
117 -17.449222 1 Zn gyyzz 39 -11.917600 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.202401D+01
MO Center= -9.0D-01, 1.6D-01, 1.4D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.308919 2 S s 125 3.222505 2 S s
161 -2.827038 3 S s 122 -2.669319 2 S s
145 -2.035164 2 S dxx 148 -2.026303 2 S dyy
150 -2.025960 2 S dzz 159 1.736829 3 S s
162 -1.691885 3 S s 154 -1.508060 2 S dyy
Vector 146 Occ=0.000000D+00 E= 1.208651D+01
MO Center= 8.8D-01, 1.5D-01, 9.5D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.388117 3 S s 161 4.237776 3 S s
125 3.249659 2 S s 124 2.741761 2 S s
159 -2.669276 3 S s 7 2.236510 1 Zn s
182 -2.085647 3 S dxx 185 -2.080468 3 S dyy
187 -2.081983 3 S dzz 122 -1.736303 2 S s
Vector 147 Occ=0.000000D+00 E= 1.542232D+01
MO Center= 1.6D-02, 1.6D-01, -1.9D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.530601 1 Zn gxxyy 115 1.515213 1 Zn gyyyy
119 -1.461566 1 Zn gzzzz 110 -1.445215 1 Zn gxxzz
39 1.354309 1 Zn dyy 41 -1.320318 1 Zn dzz
95 0.935382 1 Zn gxxzz 104 0.927632 1 Zn gzzzz
100 -0.922968 1 Zn gyyyy 93 -0.912269 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542232D+01
MO Center= 1.6D-02, 1.6D-01, -4.3D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.975892 1 Zn gxxyz 116 2.977082 1 Zn gyyyz
118 2.976624 1 Zn gyzzz 40 2.674689 1 Zn dyz
94 -1.847701 1 Zn gxxyz 101 -1.851278 1 Zn gyyyz
103 -1.850013 1 Zn gyzzz 34 -1.482613 1 Zn dyz
52 0.677142 1 Zn dyz 46 0.423854 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546406D+01
MO Center= -1.4D-01, 1.6D-01, -1.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.907732 1 Zn py 22 6.742777 1 Zn py
71 -5.485240 1 Zn fxxy 76 -5.467648 1 Zn fyyy
78 -5.466309 1 Zn fyzz 16 4.083979 1 Zn py
81 -3.575797 1 Zn fxxy 86 -3.582585 1 Zn fyyy
88 -3.583130 1 Zn fyzz 19 2.832903 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546613D+01
MO Center= -1.5D-01, 1.6D-01, 1.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.253098 1 Zn pz 23 7.037326 1 Zn pz
72 -5.726162 1 Zn fxxz 77 -5.706856 1 Zn fyyz
79 -5.705482 1 Zn fzzz 17 4.262370 1 Zn pz
82 -3.731563 1 Zn fxxz 87 -3.738936 1 Zn fyyz
89 -3.739500 1 Zn fzzz 20 2.956697 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.546769D+01
MO Center= 1.8D-01, 1.6D-01, -1.3D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.082023 1 Zn py 22 10.302450 1 Zn py
71 -8.391052 1 Zn fxxy 76 -8.351630 1 Zn fyyy
78 -8.349268 1 Zn fyzz 16 6.238543 1 Zn py
81 -5.462889 1 Zn fxxy 86 -5.473459 1 Zn fyyy
88 -5.474410 1 Zn fyzz 19 4.327598 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547020D+01
MO Center= 1.8D-01, 1.6D-01, 1.4D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.848379 1 Zn pz 23 10.103254 1 Zn pz
72 -8.230245 1 Zn fxxz 77 -8.190974 1 Zn fyyz
79 -8.188681 1 Zn fzzz 17 6.117857 1 Zn pz
82 -5.356644 1 Zn fxxz 87 -5.367274 1 Zn fyyz
89 -5.368204 1 Zn fzzz 20 4.243954 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556928D+01
MO Center= -3.6D-02, 1.6D-01, 1.8D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.048299 1 Zn px 21 12.067847 1 Zn px
73 -9.965223 1 Zn fxyy 75 -9.949526 1 Zn fxzz
70 -9.664456 1 Zn fxxx 15 7.192739 1 Zn px
80 -6.316889 1 Zn fxxx 83 -6.216225 1 Zn fxyy
85 -6.222685 1 Zn fxzz 18 4.890356 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558495D+01
MO Center= 4.3D-02, 1.6D-01, 7.4D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.238637 1 Zn gyyzz 48 -1.621120 1 Zn dxx
119 1.626585 1 Zn gzzzz 115 1.612169 1 Zn gyyyy
6 1.542611 1 Zn s 12 1.401154 1 Zn px
36 -1.390210 1 Zn dxx 41 1.382653 1 Zn dzz
39 1.369830 1 Zn dyy 35 -1.274455 1 Zn dzz
Vector 155 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, 4.4D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.609983 1 Zn fyyz 77 -1.490492 1 Zn fyyz
69 -0.866786 1 Zn fzzz 87 0.623616 1 Zn fyyz
79 0.512832 1 Zn fzzz 89 -0.197369 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, 3.0D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.605122 1 Zn fyzz 78 -1.514933 1 Zn fyzz
66 -0.871646 1 Zn fyyy 88 0.605466 1 Zn fyzz
76 0.488390 1 Zn fyyy 86 -0.215519 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.8D-02, 1.6D-01, 9.2D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.137977 1 Zn fxyy 65 -2.120468 1 Zn fxzz
75 1.299848 1 Zn fxzz 73 -1.159012 1 Zn fxyy
83 0.557700 1 Zn fxyy 85 -0.457236 1 Zn fxzz
12 -0.106684 1 Zn px 21 -0.090413 1 Zn px
70 0.076029 1 Zn fxxx 15 -0.056086 1 Zn px
Vector 158 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.8D-02, 1.6D-01, 3.5D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258591 1 Zn fxyz 74 -2.458943 1 Zn fxyz
84 1.014968 1 Zn fxyz 192 -0.026406 3 S dyz
Vector 159 Occ=0.000000D+00 E= 1.564530D+01
MO Center= 4.3D-02, 1.6D-01, 7.7D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.712500 1 Zn gxxyy 110 7.727940 1 Zn gxxzz
117 7.272523 1 Zn gyyzz 6 7.119474 1 Zn s
4 -4.771227 1 Zn s 30 -4.107246 1 Zn dxx
105 4.088913 1 Zn gxxxx 33 -3.791931 1 Zn dyy
35 -3.800191 1 Zn dzz 51 -3.700827 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566905D+01
MO Center= 1.6D-02, 1.6D-01, -2.7D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.707001 1 Zn fxxy 71 -1.357763 1 Zn fxxy
81 0.867066 1 Zn fxxy 68 -0.668203 1 Zn fyzz
66 -0.659294 1 Zn fyyy 78 0.649269 1 Zn fyzz
76 0.644093 1 Zn fyyy 13 -0.337165 1 Zn py
22 -0.308842 1 Zn py 16 -0.155431 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.567113D+01
MO Center= 1.6D-02, 1.6D-01, 2.6D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707663 1 Zn fxxz 72 -1.348140 1 Zn fxxz
82 0.873713 1 Zn fxxz 69 -0.663165 1 Zn fzzz
67 -0.654626 1 Zn fyyz 79 0.656504 1 Zn fzzz
77 0.651543 1 Zn fyyz 14 -0.351345 1 Zn pz
23 -0.320973 1 Zn pz 17 -0.162821 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.584037D+01
MO Center= 1.8D-02, 1.6D-01, -1.7D-11, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.997432 1 Zn px 70 -2.689235 1 Zn fxxx
21 2.342148 1 Zn px 83 -2.045608 1 Zn fxyy
85 -2.050111 1 Zn fxzz 15 1.888492 1 Zn px
65 -1.734092 1 Zn fxzz 63 -1.715436 1 Zn fxyy
18 1.293878 1 Zn px 60 0.989297 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.703158D+01
MO Center= -1.0D+00, 1.6D-01, 4.6D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.172914 2 S py 127 -1.032199 2 S py
137 -0.811063 2 S py 167 -0.720404 3 S py
164 0.634333 3 S py 140 0.501769 2 S py
174 0.495276 3 S py 143 -0.343609 2 S py
177 -0.302504 3 S py 134 0.198345 2 S py
Vector 164 Occ=0.000000D+00 E= 1.703514D+01
MO Center= -1.8D+00, 1.7D-01, -3.4D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.310402 2 S pz 128 -1.152718 2 S pz
138 -0.907378 2 S pz 141 0.563988 2 S pz
168 -0.422500 3 S pz 144 -0.392606 2 S pz
165 0.372457 3 S pz 175 0.288400 3 S pz
135 0.235527 2 S pz 178 -0.171724 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.705708D+01
MO Center= 9.9D-01, 1.5D-01, -2.2D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.174158 3 S py 164 -1.031920 3 S py
174 -0.816792 3 S py 130 0.721669 2 S py
127 -0.633902 2 S py 177 0.517115 3 S py
137 -0.504706 2 S py 180 -0.376816 3 S py
140 0.323144 2 S py 171 0.252431 3 S py
Vector 166 Occ=0.000000D+00 E= 1.707401D+01
MO Center= 1.8D+00, 1.5D-01, 1.0D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.311253 3 S pz 165 -1.152601 3 S pz
175 -0.911383 3 S pz 178 0.574041 3 S pz
131 0.424056 2 S pz 181 -0.412296 3 S pz
128 -0.371968 2 S pz 138 -0.298705 2 S pz
172 0.267767 3 S pz 141 0.195392 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.725404D+01
MO Center= -5.0D-01, 1.6D-01, -4.4D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.098228 2 S px 24 1.049199 1 Zn px
169 -1.005140 3 S s 126 0.949801 2 S px
12 -0.889933 1 Zn px 166 -0.870802 3 S px
132 0.859108 2 S s 136 0.849120 2 S px
163 0.754630 3 S px 139 -0.713293 2 S px
Vector 168 Occ=0.000000D+00 E= 1.744246D+01
MO Center= 4.9D-01, 1.6D-01, 7.9D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.562267 3 S s 125 1.438347 2 S s
166 -1.111824 3 S px 54 -0.989677 1 Zn dxx
176 -0.962469 3 S px 163 0.950803 3 S px
173 0.919729 3 S px 129 0.884400 2 S px
139 0.786660 2 S px 126 -0.754770 2 S px
Vector 169 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, 9.3D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.748040 1 Zn gyyzz 117 -3.113117 1 Zn gyyzz
100 -0.988611 1 Zn gyyyy 104 -0.924989 1 Zn gzzzz
115 0.545416 1 Zn gyyyy 119 0.511173 1 Zn gzzzz
93 0.196439 1 Zn gxxyy 95 -0.187406 1 Zn gxxzz
110 0.117328 1 Zn gxxzz 108 -0.091907 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, 9.4D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.894229 1 Zn gyyyz 103 -3.767469 1 Zn gyzzz
116 -2.118981 1 Zn gyyyz 118 2.050756 1 Zn gyzzz
94 -0.382396 1 Zn gxxyz 109 0.208447 1 Zn gxxyz
97 0.057527 1 Zn gxyyz 112 -0.031305 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.935024D+01
MO Center= 1.7D-02, 1.6D-01, 1.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.932731 1 Zn gxyzz 113 -4.318277 1 Zn gxyzz
96 -2.892548 1 Zn gxyyy 111 1.573103 1 Zn gxyyy
91 0.249927 1 Zn gxxxy 106 -0.137487 1 Zn gxxxy
93 -0.042040 1 Zn gxxyy 102 -0.036802 1 Zn gyyzz
95 0.035377 1 Zn gxxzz
Vector 172 Occ=0.000000D+00 E= 1.935025D+01
MO Center= 1.7D-02, 1.6D-01, 1.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.276693 1 Zn gxyyz 112 -4.503437 1 Zn gxyyz
99 -2.555146 1 Zn gxzzz 114 1.391515 1 Zn gxzzz
92 -0.205197 1 Zn gxxxz 107 0.112924 1 Zn gxxxz
94 0.076532 1 Zn gxxyz 109 -0.041658 1 Zn gxxyz
101 -0.037828 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935145D+01
MO Center= 1.7D-02, 1.6D-01, 9.0D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.412607 1 Zn gxxyy 95 -4.273813 1 Zn gxxzz
108 -2.403281 1 Zn gxxyy 110 2.324763 1 Zn gxxzz
104 0.756860 1 Zn gzzzz 100 -0.690006 1 Zn gyyyy
119 -0.412839 1 Zn gzzzz 115 0.373991 1 Zn gyyyy
102 -0.271872 1 Zn gyyzz 117 0.145534 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935147D+01
MO Center= 1.7D-02, 1.6D-01, 4.4D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.687921 1 Zn gxxyz 109 -4.728863 1 Zn gxxyz
103 -1.615828 1 Zn gyzzz 101 -1.278403 1 Zn gyyyz
118 0.878803 1 Zn gyzzz 116 0.695130 1 Zn gyyyz
97 -0.093763 1 Zn gxyyz 112 0.051027 1 Zn gxyyz
92 0.037653 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935834D+01
MO Center= 1.7D-02, 1.6D-01, 1.5D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.098951 1 Zn gxxxy 98 -3.557700 1 Zn gxyzz
96 -2.897549 1 Zn gxyyy 106 -2.250520 1 Zn gxxxy
113 1.923376 1 Zn gxyzz 111 1.564039 1 Zn gxyyy
93 -0.091744 1 Zn gxxyy 108 0.049797 1 Zn gxxyy
37 -0.037321 1 Zn dxy 189 -0.035085 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.936013D+01
MO Center= 1.7D-02, 1.6D-01, -2.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.101765 1 Zn gxxxz 99 -3.200307 1 Zn gxzzz
97 -2.658334 1 Zn gxyyz 107 -2.251979 1 Zn gxxxz
114 1.729037 1 Zn gxzzz 112 1.434015 1 Zn gxyyz
94 -0.076280 1 Zn gxxyz 109 0.041660 1 Zn gxxyz
38 -0.037280 1 Zn dxz 190 -0.035147 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941194D+01
MO Center= 1.7D-02, 1.6D-01, -3.6D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.936831 1 Zn gxxzz 93 3.778774 1 Zn gxxyy
110 -2.205290 1 Zn gxxzz 108 -2.119180 1 Zn gxxyy
90 -1.323937 1 Zn gxxxx 102 -0.990190 1 Zn gyyzz
105 0.755034 1 Zn gxxxx 104 -0.509136 1 Zn gzzzz
48 0.497204 1 Zn dxx 100 -0.482864 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488829D+01
MO Center= 1.7D-02, 1.6D-01, 1.0D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073100 1 Zn py 71 -4.078253 1 Zn fxxy
76 -4.082820 1 Zn fyyy 78 -4.082834 1 Zn fyzz
61 -3.744936 1 Zn fxxy 66 -3.743185 1 Zn fyyy
68 -3.743206 1 Zn fyzz 22 2.948054 1 Zn py
10 1.761050 1 Zn py 16 1.751354 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.489007D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073526 1 Zn pz 72 -4.078532 1 Zn fxxz
77 -4.083116 1 Zn fyyz 79 -4.083085 1 Zn fzzz
62 -3.744983 1 Zn fxxz 67 -3.743211 1 Zn fyyz
69 -3.743248 1 Zn fzzz 23 2.948364 1 Zn pz
11 1.761090 1 Zn pz 17 1.751543 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502975D+01
MO Center= 1.7D-02, 1.6D-01, -9.4D-13, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.259825 1 Zn px 70 -4.232829 1 Zn fxxx
73 -4.185409 1 Zn fxyy 75 -4.185396 1 Zn fxzz
60 -3.752613 1 Zn fxxx 63 -3.768019 1 Zn fxyy
65 -3.768064 1 Zn fxzz 21 3.084962 1 Zn px
15 1.865274 1 Zn px 9 1.775686 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134648D+01
MO Center= 1.7D-02, 1.6D-01, 1.3D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.347284 1 Zn dyy 47 -11.243475 1 Zn dzz
33 -8.634490 1 Zn dyy 35 8.549811 1 Zn dzz
95 -7.325693 1 Zn gxxzz 100 7.330955 1 Zn gyyyy
93 7.267300 1 Zn gxxyy 104 -7.262209 1 Zn gzzzz
110 -5.418715 1 Zn gxxzz 115 5.426116 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134649D+01
MO Center= 1.7D-02, 1.6D-01, 3.6D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591447 1 Zn dyz 34 -17.184823 1 Zn dyz
94 14.593437 1 Zn gxxyz 101 14.593593 1 Zn gyyyz
103 14.593623 1 Zn gyzzz 109 10.799006 1 Zn gxxyz
116 10.798891 1 Zn gyyyz 118 10.798868 1 Zn gyzzz
40 -9.562471 1 Zn dyz 52 0.297482 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136529D+01
MO Center= 1.7D-02, 1.6D-01, 1.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581896 1 Zn dxy 31 -17.237870 1 Zn dxy
91 14.593014 1 Zn gxxxy 96 14.595907 1 Zn gxyyy
98 14.595918 1 Zn gxyzz 106 10.828412 1 Zn gxxxy
111 10.824431 1 Zn gxyyy 113 10.824419 1 Zn gxyzz
37 -9.515991 1 Zn dxy 49 0.348062 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136705D+01
MO Center= 1.7D-02, 1.6D-01, -1.2D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582559 1 Zn dxz 32 -17.238379 1 Zn dxz
92 14.593445 1 Zn gxxxz 97 14.596356 1 Zn gxyyz
99 14.596367 1 Zn gxzzz 107 10.828723 1 Zn gxxxz
112 10.824733 1 Zn gxyyz 114 10.824720 1 Zn gxzzz
38 -9.516291 1 Zn dxz 50 0.348066 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140572D+01
MO Center= 1.7D-02, 1.6D-01, 2.5D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027292 1 Zn dxx 30 -10.009423 1 Zn dxx
102 -8.470085 1 Zn gyyzz 90 8.406243 1 Zn gxxxx
47 -6.591400 1 Zn dzz 45 -6.415677 1 Zn dyy
117 -6.348120 1 Zn gyyzz 105 6.268059 1 Zn gxxxx
36 -5.434312 1 Zn dxx 35 5.119141 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674084D+01
MO Center= 1.7D-02, 1.6D-01, 6.3D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978306 1 Zn gxxyy 110 27.979954 1 Zn gxxzz
117 27.973046 1 Zn gyyzz 30 -21.148964 1 Zn dxx
33 -21.147677 1 Zn dyy 35 -21.150283 1 Zn dzz
93 20.627858 1 Zn gxxyy 95 20.630061 1 Zn gxxzz
102 20.624343 1 Zn gyyzz 6 17.223793 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430588D+01
MO Center= 1.7D-02, 1.6D-01, 6.1D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955792 1 Zn s 30 -26.473050 1 Zn dxx
33 -26.403885 1 Zn dyy 35 -26.403811 1 Zn dzz
108 25.679033 1 Zn gxxyy 110 25.678988 1 Zn gxxzz
117 25.651733 1 Zn gyyzz 3 20.813597 1 Zn s
6 20.206987 1 Zn s 5 -15.779085 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942705D+02
MO Center= -1.2D+00, 1.6D-01, 1.5D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.712873 2 S s 122 -1.526679 2 S s
120 -1.365005 2 S s 124 1.027790 2 S s
158 -0.930875 3 S s 159 0.828901 3 S s
125 0.809535 2 S s 123 0.752996 2 S s
157 0.741936 3 S s 161 -0.567068 3 S s
Vector 189 Occ=0.000000D+00 E= 1.943398D+02
MO Center= 1.2D+00, 1.5D-01, -2.5D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.713291 3 S s 159 -1.528968 3 S s
157 -1.365100 3 S s 162 1.051910 3 S s
161 1.013212 3 S s 121 0.931473 2 S s
122 -0.832031 2 S s 120 -0.742058 2 S s
160 0.741054 3 S s 125 0.697301 2 S s
Line search:
step= 1.00 grad=-1.9D-07 hess= 2.1D-07 energy= -2575.577854 mode=accept
new step= 1.00 predicted energy= -2575.577854
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Zn 30.0000 0.01700495 0.15663896 0.00000000
2 S 16.0000 -2.21615163 0.16857606 0.00000000
3 S 16.0000 2.19914667 0.14897853 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 260.8235262368
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4498858664 18.4815998147 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.54D-06 2.51D-06 2.51D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5778544551 9.12D-05 3.05D-05 66870.5
Total DFT energy = -2575.577854455093
One electron energy = -4088.025615578761
Coulomb energy = 1373.906204413755
Exchange-Corr. energy = -122.281969526873
Nuclear repulsion energy = 260.823526236787
Numeric. integr. density = 60.999999956615
Total iterative time = 13.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475182D+02
MO Center= 1.7D-02, 1.6D-01, -7.2D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914751D+01
MO Center= -2.2D+00, 1.7D-01, 3.3D-15, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654166 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910381D+01
MO Center= 2.2D+00, 1.5D-01, 3.4D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654161 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246621D+01
MO Center= 1.7D-02, 1.6D-01, -2.2D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986446 1 Zn s 3 -0.045041 1 Zn s
4 0.033503 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744368D+01
MO Center= 1.7D-02, 1.6D-01, 2.4D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998884 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744349D+01
MO Center= 1.7D-02, 1.6D-01, -2.2D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998892 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744202D+01
MO Center= 1.7D-02, 1.6D-01, -3.6D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998861 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.227767D+00
MO Center= -2.2D+00, 1.7D-01, 5.4D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588993 2 S s 122 0.522344 2 S s
121 -0.320713 2 S s 120 -0.119651 2 S s
124 0.026782 2 S s
Vector 9 Occ=1.000000D+00 E=-8.185306D+00
MO Center= 2.2D+00, 1.5D-01, 5.6D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590234 3 S s 159 0.521365 3 S s
158 -0.320583 3 S s 157 -0.119614 3 S s
161 0.026773 3 S s
Vector 10 Occ=1.000000D+00 E=-6.196610D+00
MO Center= -2.2D+00, 1.7D-01, -3.1D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.706896 2 S py 127 0.378458 2 S py
137 0.059699 2 S py
Vector 11 Occ=1.000000D+00 E=-6.190116D+00
MO Center= -2.2D+00, 1.7D-01, 1.3D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707053 2 S pz 128 0.378568 2 S pz
138 0.059196 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.182712D+00
MO Center= -2.2D+00, 1.7D-01, -1.2D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707025 2 S px 126 0.378462 2 S px
136 0.060145 2 S px
Vector 13 Occ=1.000000D+00 E=-6.145828D+00
MO Center= 2.2D+00, 1.5D-01, 7.7D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707386 3 S pz 165 0.378400 3 S pz
175 0.058861 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.143823D+00
MO Center= 2.2D+00, 1.5D-01, -4.4D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707215 3 S px 163 0.378179 3 S px
173 0.060481 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141814D+00
MO Center= 2.2D+00, 1.5D-01, -5.1D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707915 3 S py 164 0.377516 3 S py
174 0.059434 3 S py
Vector 16 Occ=1.000000D+00 E=-5.099874D+00
MO Center= 1.6D-02, 1.6D-01, -4.3D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622060 1 Zn s 4 0.315082 1 Zn s
5 -0.146019 1 Zn s 30 0.145886 1 Zn dxx
33 0.145996 1 Zn dyy 35 0.145762 1 Zn dzz
6 0.087488 1 Zn s 48 0.069405 1 Zn dxx
51 0.069111 1 Zn dyy 53 0.069114 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.491287D+00
MO Center= 1.7D-02, 1.6D-01, 3.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984763 1 Zn py 19 -0.026559 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.490547D+00
MO Center= 1.7D-02, 1.6D-01, -3.2D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984897 1 Zn pz 20 -0.026607 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.488924D+00
MO Center= 1.7D-02, 1.6D-01, -3.3D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985632 1 Zn px 18 -0.028104 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.707674D-01
MO Center= -2.0D+00, 1.7D-01, -3.0D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714365 2 S s 123 -0.361430 2 S s
125 0.277052 2 S s 122 -0.220548 2 S s
30 0.136382 1 Zn dxx 121 0.102398 2 S s
154 0.063876 2 S dyy 33 -0.061139 1 Zn dyy
35 -0.061429 1 Zn dzz 139 0.056222 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947063D-01
MO Center= 1.8D+00, 1.5D-01, -4.0D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658229 3 S s 160 -0.341202 3 S s
162 0.296666 3 S s 159 -0.214082 3 S s
30 0.209556 1 Zn dxx 33 -0.101405 1 Zn dyy
124 -0.100732 2 S s 158 0.098785 3 S s
35 -0.098135 1 Zn dzz 188 0.069263 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715611D-01
MO Center= 1.2D-02, 1.6D-01, 2.8D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631396 1 Zn dxz 50 0.221751 1 Zn dxz
141 -0.042649 2 S pz 178 0.034298 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708194D-01
MO Center= 6.0D-03, 1.6D-01, -3.4D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631346 1 Zn dxy 49 0.224343 1 Zn dxy
140 -0.047872 2 S py 43 0.033789 1 Zn dxy
177 0.025417 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689483D-01
MO Center= 1.9D-02, 1.6D-01, 7.4D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884723 1 Zn dyy 35 -0.758570 1 Zn dzz
30 -0.120152 1 Zn dxx 51 0.111249 1 Zn dyy
53 -0.091274 1 Zn dzz 161 0.028203 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688549D-01
MO Center= 1.7D-02, 1.6D-01, -8.7D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658892 1 Zn dyz 52 0.204351 1 Zn dyz
46 0.035395 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641118D-01
MO Center= 1.0D-01, 1.6D-01, -2.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872949 1 Zn dxx 35 -0.565791 1 Zn dzz
33 -0.339113 1 Zn dyy 161 -0.197488 3 S s
124 -0.123974 2 S s 48 0.103840 1 Zn dxx
160 0.096393 3 S s 53 -0.084942 1 Zn dzz
139 0.082620 2 S px 159 0.062286 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842188D-01
MO Center= -1.2D+00, 1.6D-01, -8.3D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437678 2 S px 4 -0.337261 1 Zn s
136 0.217274 2 S px 125 -0.193357 2 S s
3 -0.163998 1 Zn s 35 0.162324 1 Zn dzz
33 0.153396 1 Zn dyy 129 -0.150972 2 S px
176 -0.144913 3 S px 162 -0.141897 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616424D-01
MO Center= -2.1D+00, 1.7D-01, 1.6D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631324 2 S py 137 0.304808 2 S py
143 0.249464 2 S py 130 -0.207475 2 S py
31 0.194376 1 Zn dxy 127 -0.109012 2 S py
134 -0.076908 2 S py 152 0.056009 2 S dxy
16 0.036973 1 Zn py 19 0.033691 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461606D-01
MO Center= -2.1D+00, 1.7D-01, -2.9D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620512 2 S pz 138 0.301341 2 S pz
144 0.259749 2 S pz 131 -0.204769 2 S pz
32 0.169457 1 Zn dxz 128 -0.107769 2 S pz
135 -0.079257 2 S pz 178 0.060530 3 S pz
153 0.053899 2 S dxz 181 0.042875 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.309929D-01
MO Center= 1.1D+00, 1.5D-01, 8.7D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454195 3 S px 139 0.288722 2 S px
173 0.234931 3 S px 179 0.171731 3 S px
166 -0.161502 3 S px 162 0.143731 3 S s
4 0.142035 1 Zn s 136 0.141242 2 S px
161 0.132495 3 S s 15 -0.116254 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900295D-01
MO Center= 2.0D+00, 1.5D-01, 2.7D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595669 3 S pz 175 0.291744 3 S pz
181 0.285747 3 S pz 32 -0.204489 1 Zn dxz
168 -0.198786 3 S pz 165 -0.105006 3 S pz
141 -0.083382 2 S pz 172 -0.079322 3 S pz
17 0.051736 1 Zn pz 190 -0.048461 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926507D-01
MO Center= 2.0D+00, 1.5D-01, -4.4D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556162 3 S py 180 0.331256 3 S py
174 0.268431 3 S py 167 -0.187037 3 S py
31 -0.178014 1 Zn dxy 164 -0.099198 3 S py
16 0.083335 1 Zn py 171 -0.083180 3 S py
19 0.073114 1 Zn py 140 -0.050915 2 S py
Vector 33 Occ=0.000000D+00 E=-2.627091D-01
MO Center= -5.3D-02, 1.5D-01, -8.8D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474382 1 Zn s 139 0.322895 2 S px
176 -0.322955 3 S px 7 -0.320069 1 Zn s
30 -0.279251 1 Zn dxx 124 0.227837 2 S s
142 0.227234 2 S px 179 -0.207317 3 S px
161 0.192269 3 S s 173 -0.157986 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108412D-01
MO Center= -2.3D-02, 1.6D-01, -1.8D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585936 1 Zn pz 17 0.392198 1 Zn pz
20 0.329381 1 Zn pz 178 -0.191854 3 S pz
141 -0.178332 2 S pz 144 -0.162218 2 S pz
181 -0.161543 3 S pz 153 0.160590 2 S dxz
190 -0.130399 3 S dxz 175 -0.091174 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106441D-01
MO Center= 9.7D-03, 1.6D-01, 1.8D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587503 1 Zn py 16 0.391315 1 Zn py
19 0.327754 1 Zn py 177 -0.221584 3 S py
180 -0.193273 3 S py 140 -0.177476 2 S py
152 0.169502 2 S dxy 143 -0.167091 2 S py
189 -0.112662 3 S dxy 174 -0.103472 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293583D-01
MO Center= -1.4D+00, 1.6D-01, 2.9D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.397192 2 S s 7 -1.084025 1 Zn s
8 0.799220 1 Zn s 4 0.599466 1 Zn s
133 0.411282 2 S px 169 0.379070 3 S s
142 0.347210 2 S px 5 0.252382 1 Zn s
24 0.220728 1 Zn px 124 -0.213115 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169980D-01
MO Center= 9.0D-01, 1.5D-01, 6.5D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545816 1 Zn px 169 0.499872 3 S s
8 0.405295 1 Zn s 162 -0.370416 3 S s
24 0.323815 1 Zn px 7 -0.274661 1 Zn s
161 -0.230296 3 S s 4 0.222562 1 Zn s
125 0.221935 2 S s 124 0.217281 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021198D-02
MO Center= -8.2D-01, 1.6D-01, -1.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785660 1 Zn py 134 0.514947 2 S py
25 -0.319678 1 Zn py 16 -0.188245 1 Zn py
152 -0.165957 2 S dxy 19 -0.155726 1 Zn py
171 0.150204 3 S py 140 -0.121335 2 S py
55 0.103050 1 Zn dxy 189 0.083237 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.964812D-02
MO Center= -6.2D-01, 1.6D-01, 7.3D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804444 1 Zn pz 135 0.474934 2 S pz
26 -0.339407 1 Zn pz 17 -0.186455 1 Zn pz
172 0.185839 3 S pz 20 -0.154424 1 Zn pz
153 -0.150868 2 S dxz 141 -0.114641 2 S pz
190 0.098599 3 S dxz 178 -0.071490 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240724D-02
MO Center= -1.3D+00, 1.7D-01, 1.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675738 2 S px 132 1.467430 2 S s
169 -1.354850 3 S s 24 1.169975 1 Zn px
7 0.568275 1 Zn s 8 -0.513924 1 Zn s
179 0.488334 3 S px 59 -0.402538 1 Zn dzz
170 -0.388558 3 S px 57 -0.345287 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935237D-02
MO Center= 2.4D-01, 1.6D-01, 2.2D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230899 2 S pz 172 -1.005839 3 S pz
144 -0.307730 2 S pz 181 0.285498 3 S pz
29 -0.267031 1 Zn pz 56 0.194614 1 Zn dxz
141 -0.149996 2 S pz 178 0.144382 3 S pz
153 -0.093345 2 S dxz 138 -0.086220 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849739D-02
MO Center= 2.5D-01, 1.5D-01, -4.4D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274867 2 S py 171 -0.936973 3 S py
28 -0.381541 1 Zn py 143 -0.302963 2 S py
180 0.298215 3 S py 55 0.200522 1 Zn dxy
140 -0.149089 2 S py 177 0.147947 3 S py
152 -0.103132 2 S dxy 137 -0.086899 2 S py
Vector 43 Occ=0.000000D+00 E=-5.647865D-02
MO Center= 1.5D+00, 1.6D-01, 2.1D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.284713 2 S s 169 -4.805257 3 S s
24 4.198400 1 Zn px 170 2.531249 3 S px
133 1.766733 2 S px 142 0.798891 2 S px
27 0.557880 1 Zn px 8 -0.396325 1 Zn s
15 0.370588 1 Zn px 125 0.304821 2 S s
Vector 44 Occ=0.000000D+00 E=-4.260647D-02
MO Center= -1.1D-01, 1.6D-01, 6.3D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663986 1 Zn dyz 155 0.363873 2 S dyz
192 0.203352 3 S dyz 52 -0.166811 1 Zn dyz
40 -0.145956 1 Zn dyz 34 -0.115972 1 Zn dyz
149 0.088283 2 S dyz 116 -0.053952 1 Zn gyyyz
118 -0.053997 1 Zn gyzzz 186 0.053657 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208022D-02
MO Center= -1.3D-01, 1.6D-01, -2.0D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854520 1 Zn dyy 59 -0.799168 1 Zn dzz
132 -0.746398 2 S s 169 0.537970 3 S s
24 -0.484998 1 Zn px 133 -0.309967 2 S px
170 -0.255297 3 S px 156 -0.186594 2 S dzz
154 0.175456 2 S dyy 27 -0.101557 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475249D-02
MO Center= -6.3D-01, 1.5D-01, 7.4D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.404692 1 Zn s 8 -3.547356 1 Zn s
169 1.850102 3 S s 54 -1.608568 1 Zn dxx
59 -1.144677 1 Zn dzz 57 -1.120937 1 Zn dyy
133 -0.976781 2 S px 132 0.921554 2 S s
142 0.735356 2 S px 179 -0.724174 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138670D-02
MO Center= 6.0D-01, 1.5D-01, 1.5D-07, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.398846 3 S s 27 2.326977 1 Zn px
132 2.111054 2 S s 7 -1.264081 1 Zn s
125 -1.038440 2 S s 162 0.716126 3 S s
170 -0.687697 3 S px 8 0.669977 1 Zn s
54 0.435311 1 Zn dxx 179 0.356011 3 S px
Vector 48 Occ=0.000000D+00 E=-2.001976D-02
MO Center= 2.4D-01, 1.5D-01, -9.8D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961787 3 S pz 29 -1.630205 1 Zn pz
135 1.557198 2 S pz 181 -0.642345 3 S pz
26 -0.515185 1 Zn pz 144 -0.305193 2 S pz
56 0.206543 1 Zn dxz 153 -0.165856 2 S dxz
178 -0.126865 3 S pz 141 -0.096648 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894403D-02
MO Center= 3.7D-01, 1.7D-01, 7.7D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054949 3 S py 28 -1.610177 1 Zn py
134 1.449141 2 S py 180 -0.741136 3 S py
25 -0.501699 1 Zn py 55 0.279058 1 Zn dxy
143 -0.236907 2 S py 152 -0.185741 2 S dxy
177 -0.143173 3 S py 174 -0.092537 3 S py
Vector 50 Occ=0.000000D+00 E=-1.943824D-03
MO Center= 6.0D-02, 1.5D-01, -3.5D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.259909 1 Zn dxy 143 0.849903 2 S py
180 -0.796818 3 S py 134 -0.586500 2 S py
152 -0.481051 2 S dxy 189 -0.323795 3 S dxy
25 0.260715 1 Zn py 31 -0.196387 1 Zn dxy
28 0.175836 1 Zn py 146 -0.154581 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.624480D-03
MO Center= 4.3D-02, 1.6D-01, 3.4D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267640 1 Zn dxz 144 0.846551 2 S pz
181 -0.814727 3 S pz 135 -0.490011 2 S pz
153 -0.457047 2 S dxz 190 -0.368443 3 S dxz
32 -0.195688 1 Zn dxz 147 -0.149474 2 S dxz
29 0.136991 1 Zn pz 26 0.134110 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163159D-02
MO Center= -8.8D-02, 1.5D-01, -2.1D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.400216 1 Zn s 169 -9.899939 3 S s
132 -7.156326 2 S s 170 3.922360 3 S px
133 -3.793735 2 S px 8 -1.681955 1 Zn s
24 1.076201 1 Zn px 57 -1.006944 1 Zn dyy
59 -0.987399 1 Zn dzz 179 0.689721 3 S px
Vector 53 Occ=0.000000D+00 E= 3.515741D-02
MO Center= 3.1D-01, 1.6D-01, -6.3D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.339507 2 S s 24 5.116376 1 Zn px
7 -4.091968 1 Zn s 169 -3.858733 3 S s
142 1.871828 2 S px 179 1.698133 3 S px
27 1.462975 1 Zn px 125 1.093845 2 S s
170 -1.070845 3 S px 15 0.987240 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674950D-02
MO Center= 1.6D-02, 1.7D-01, 6.8D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677867 1 Zn py 16 -0.911369 1 Zn py
171 -0.753933 3 S py 19 -0.742712 1 Zn py
134 -0.665202 2 S py 28 -0.614483 1 Zn py
13 -0.304382 1 Zn py 88 0.278232 1 Zn fyzz
86 0.275596 1 Zn fyyy 81 0.236058 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.821522D-02
MO Center= 2.4D-02, 1.6D-01, -5.9D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684350 1 Zn pz 17 -0.910128 1 Zn pz
20 -0.741648 1 Zn pz 172 -0.741605 3 S pz
135 -0.689228 2 S pz 29 -0.603978 1 Zn pz
14 -0.304256 1 Zn pz 89 0.278260 1 Zn fzzz
87 0.275692 1 Zn fyyz 82 0.235587 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.412049D-02
MO Center= -1.7D+00, 1.7D-01, -4.7D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.279957 1 Zn px 132 14.266537 2 S s
169 -14.282319 3 S s 133 5.592598 2 S px
170 4.267773 3 S px 7 2.177419 1 Zn s
162 -1.328901 3 S s 179 1.243476 3 S px
59 -1.036045 1 Zn dzz 57 -1.001085 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864721D-02
MO Center= 1.8D+00, 1.5D-01, 3.2D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.980837 3 S s 24 6.793017 1 Zn px
132 5.717959 2 S s 170 3.891241 3 S px
7 -2.995355 1 Zn s 162 2.446428 3 S s
125 2.349553 2 S s 57 2.280123 1 Zn dyy
59 2.283764 1 Zn dzz 142 2.104091 2 S px
Vector 58 Occ=0.000000D+00 E= 1.342893D-01
MO Center= -1.6D+00, 1.7D-01, 1.0D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451807 2 S dyz 58 -0.495862 1 Zn dyz
192 -0.438787 3 S dyz 149 0.332746 2 S dyz
84 -0.126767 1 Zn fxyz 186 -0.093404 3 S dyz
52 0.039677 1 Zn dyz 40 0.036347 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.348951D-01
MO Center= -1.7D+00, 1.7D-01, -7.9D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744910 2 S dyy 156 -0.708271 2 S dzz
7 0.539479 1 Zn s 57 -0.418012 1 Zn dyy
142 -0.254952 2 S px 169 -0.243902 3 S s
162 -0.234434 3 S s 193 0.227980 3 S dzz
179 0.220479 3 S px 4 -0.201074 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587672D-01
MO Center= -1.8D+00, 1.7D-01, 2.0D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758436 2 S py 134 -2.449974 2 S py
140 -0.815886 2 S py 180 -0.811249 3 S py
28 0.482608 1 Zn py 171 0.394552 3 S py
152 -0.391207 2 S dxy 177 0.332520 3 S py
49 0.147821 1 Zn dxy 25 0.132418 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619176D-01
MO Center= -1.4D+00, 1.6D-01, -1.9D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.641015 2 S pz 135 -2.269144 2 S pz
181 -1.201187 3 S pz 141 -0.791517 2 S pz
172 0.758131 3 S pz 178 0.421213 3 S pz
29 0.356421 1 Zn pz 153 -0.333060 2 S dxz
50 0.149429 1 Zn dxz 138 -0.124700 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755331D-01
MO Center= -4.4D-01, 1.6D-01, -1.3D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.619180 1 Zn s 54 -7.933152 1 Zn dxx
57 -3.918223 1 Zn dyy 59 -3.902700 1 Zn dzz
142 3.704488 2 S px 179 -3.156676 3 S px
8 -3.042934 1 Zn s 162 3.045515 3 S s
125 2.574160 2 S s 132 2.390319 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924593D-01
MO Center= 1.3D+00, 1.5D-01, 3.1D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575913 3 S pz 172 2.408939 3 S pz
135 1.281958 2 S pz 144 -1.011224 2 S pz
29 -0.852189 1 Zn pz 178 0.729961 3 S pz
190 -0.634460 3 S dxz 153 0.593893 2 S dxz
141 0.275298 2 S pz 56 0.219402 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.989045D-01
MO Center= 1.6D+00, 1.5D-01, -1.9D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730316 3 S py 171 -2.443551 3 S py
134 -0.935574 2 S py 177 -0.797546 3 S py
28 0.779585 1 Zn py 189 0.616359 3 S dxy
152 -0.589713 2 S dxy 143 0.573614 2 S py
55 -0.371021 1 Zn dxy 25 0.183115 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234436D-01
MO Center= 1.7D+00, 1.5D-01, 8.7D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483609 3 S dyz 58 -0.664597 1 Zn dyz
155 0.409206 2 S dyz 186 0.328676 3 S dyz
149 0.101236 2 S dyz 84 0.092737 1 Zn fxyz
52 0.071523 1 Zn dyz 40 0.049238 1 Zn dyz
109 0.025732 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274368D-01
MO Center= 1.8D+00, 1.5D-01, 3.3D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.221589 3 S s 7 -0.938450 1 Zn s
24 -0.937970 1 Zn px 193 -0.755736 3 S dzz
191 0.723195 3 S dyy 132 -0.643923 2 S s
59 0.564377 1 Zn dzz 179 -0.509131 3 S px
142 -0.309387 2 S px 156 -0.195728 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400734D-01
MO Center= 4.3D-01, 1.5D-01, -3.7D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.586559 1 Zn px 169 -14.293277 3 S s
132 12.259943 2 S s 179 4.267351 3 S px
142 3.501438 2 S px 162 -1.852823 3 S s
27 1.677536 1 Zn px 170 1.574832 3 S px
133 1.307239 2 S px 54 0.999826 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.572912D-01
MO Center= -1.7D-01, 1.6D-01, 9.6D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683773 2 S pz 181 1.448564 3 S pz
172 -1.256272 3 S pz 135 -1.247764 2 S pz
153 0.987885 2 S dxz 190 -0.763885 3 S dxz
56 0.484793 1 Zn dxz 17 -0.479398 1 Zn pz
29 0.475316 1 Zn pz 178 -0.456061 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574700D-01
MO Center= -2.5D-01, 1.6D-01, -7.7D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770823 2 S py 180 1.376725 3 S py
134 -1.264203 2 S py 171 -1.260773 3 S py
152 1.029173 2 S dxy 55 0.775261 1 Zn dxy
189 -0.677578 3 S dxy 177 -0.487662 3 S py
28 0.482791 1 Zn py 16 -0.465107 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796424D-01
MO Center= -4.6D-01, 1.6D-01, 2.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.189589 1 Zn s 169 -9.688885 3 S s
125 4.894789 2 S s 24 4.834074 1 Zn px
132 -3.933392 2 S s 170 3.928077 3 S px
57 -2.592201 1 Zn dyy 59 -2.588831 1 Zn dzz
124 -1.661125 2 S s 133 -1.574596 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025096D-01
MO Center= 5.0D-01, 1.5D-01, 1.7D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.352219 1 Zn px 132 9.016191 2 S s
7 -8.272157 1 Zn s 162 -6.232098 3 S s
125 5.057182 2 S s 133 3.211316 2 S px
169 -2.199274 3 S s 161 1.958675 3 S s
188 1.600121 3 S dxx 57 1.315522 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679732D-01
MO Center= 3.5D-01, 1.6D-01, -3.0D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684274 1 Zn dxz 181 -1.785120 3 S pz
144 1.514850 2 S pz 50 -1.230243 1 Zn dxz
190 1.082620 3 S dxz 153 0.839239 2 S dxz
172 0.597140 3 S pz 32 0.564274 1 Zn dxz
135 -0.453355 2 S pz 38 -0.335458 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711961D-01
MO Center= 5.5D-01, 1.6D-01, 2.8D-07, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.623890 1 Zn dxy 180 -1.804558 3 S py
143 1.432994 2 S py 49 -1.250071 1 Zn dxy
189 1.148129 3 S dxy 152 0.746619 2 S dxy
171 0.616052 3 S py 31 0.577229 1 Zn dxy
134 -0.411328 2 S py 37 -0.336544 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.900740D-01
MO Center= -1.5D-01, 1.6D-01, 1.0D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.503224 1 Zn dxx 4 2.558608 1 Zn s
5 2.404695 1 Zn s 169 -2.128661 3 S s
132 -1.788247 2 S s 57 1.670006 1 Zn dyy
59 1.647866 1 Zn dzz 133 -1.258132 2 S px
170 1.237491 3 S px 162 -0.999833 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019552D-01
MO Center= 1.6D-02, 1.6D-01, 7.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709826 1 Zn dyz 58 -1.548066 1 Zn dyz
34 -1.363290 1 Zn dyz 40 0.659048 1 Zn dyz
109 0.275760 1 Zn gxxyz 116 0.275373 1 Zn gyyyz
118 0.275000 1 Zn gyzzz 46 -0.218604 1 Zn dyz
103 0.025126 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.020908D-01
MO Center= 1.6D-02, 1.6D-01, -1.9D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.369892 1 Zn dyy 53 -1.339505 1 Zn dzz
57 -0.811680 1 Zn dyy 59 0.736528 1 Zn dzz
35 0.697733 1 Zn dzz 33 -0.665186 1 Zn dyy
41 -0.338517 1 Zn dzz 39 0.320340 1 Zn dyy
162 -0.188940 3 S s 125 -0.145776 2 S s
Vector 77 Occ=0.000000D+00 E= 5.385554D-01
MO Center= -9.0D-01, 1.6D-01, -3.7D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.243236 2 S s 162 11.292001 3 S s
54 -8.292370 1 Zn dxx 4 6.054539 1 Zn s
142 4.884434 2 S px 5 4.616730 1 Zn s
179 -2.960754 3 S px 124 -2.920184 2 S s
59 2.146757 1 Zn dzz 57 2.124744 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.608895D-01
MO Center= 9.3D-01, 1.5D-01, -8.9D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.819859 3 S s 179 -3.770032 3 S px
4 3.620676 1 Zn s 5 3.371268 1 Zn s
7 -2.904583 1 Zn s 15 -2.865798 1 Zn px
57 2.278149 1 Zn dyy 59 2.278459 1 Zn dzz
18 -2.213155 1 Zn px 125 -2.219246 2 S s
Vector 79 Occ=0.000000D+00 E= 6.066526D-01
MO Center= 9.3D-02, 1.6D-01, 2.7D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.791956 1 Zn dxy 31 -1.293837 1 Zn dxy
55 -1.229062 1 Zn dxy 189 0.801149 3 S dxy
152 0.649728 2 S dxy 37 0.623618 1 Zn dxy
111 0.261384 1 Zn gxyyy 113 0.260856 1 Zn gxyzz
106 0.250459 1 Zn gxxxy 171 0.230393 3 S py
Vector 80 Occ=0.000000D+00 E= 6.085646D-01
MO Center= 6.5D-02, 1.6D-01, -2.6D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.802730 1 Zn dxz 32 -1.297199 1 Zn dxz
56 -1.250156 1 Zn dxz 190 0.772384 3 S dxz
153 0.658308 2 S dxz 38 0.624580 1 Zn dxz
112 0.262392 1 Zn gxyyz 114 0.261858 1 Zn gxzzz
107 0.251576 1 Zn gxxxz 172 0.232951 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.250182D-01
MO Center= 2.2D-01, 1.6D-01, -1.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.548750 1 Zn s 54 -12.453398 1 Zn dxx
162 9.325056 3 S s 5 -8.198336 1 Zn s
57 -7.581456 1 Zn dyy 59 -7.586024 1 Zn dzz
125 6.943550 2 S s 4 -6.381630 1 Zn s
179 -3.477461 3 S px 3 -3.277412 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.512834D-01
MO Center= 1.7D-02, 1.6D-01, -1.1D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.567352 1 Zn fxxy 16 1.552647 1 Zn py
25 -1.391286 1 Zn py 86 -1.386671 1 Zn fyyy
88 -1.382421 1 Zn fyzz 19 0.972452 1 Zn py
13 0.877990 1 Zn py 171 0.384458 3 S py
134 0.363128 2 S py 22 -0.353389 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.552680D-01
MO Center= 1.6D-02, 1.6D-01, 1.0D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.567758 1 Zn fxxz 17 1.551916 1 Zn pz
26 -1.388272 1 Zn pz 87 -1.388334 1 Zn fyyz
89 -1.383457 1 Zn fzzz 20 0.971522 1 Zn pz
14 0.877587 1 Zn pz 172 0.382349 3 S pz
135 0.362914 2 S pz 23 -0.353337 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.113392D-01
MO Center= 7.8D-02, 1.6D-01, -4.9D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.526377 1 Zn px 169 -7.129128 3 S s
132 6.265798 2 S s 170 2.191607 3 S px
15 -1.992042 1 Zn px 133 1.864137 2 S px
80 1.706138 1 Zn fxxx 83 1.675367 1 Zn fxyy
85 1.669207 1 Zn fxzz 125 1.618644 2 S s
Vector 85 Occ=0.000000D+00 E= 9.793963D-01
MO Center= 2.4D-02, 1.6D-01, -7.4D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.883584 1 Zn s 5 4.323626 1 Zn s
54 3.459264 1 Zn dxx 132 -2.853971 2 S s
7 2.708848 1 Zn s 48 -2.474036 1 Zn dxx
125 2.478470 2 S s 162 2.437148 3 S s
169 -2.146915 3 S s 57 1.856468 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.264560D+00
MO Center= -4.8D-01, 1.6D-01, 2.1D-09, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.718398 2 S s 162 -6.475053 3 S s
24 3.151717 1 Zn px 151 -3.085385 2 S dxx
154 -3.053285 2 S dyy 156 -3.045772 2 S dzz
191 2.290196 3 S dyy 193 2.294731 3 S dzz
188 2.222358 3 S dxx 123 -1.220927 2 S s
Vector 87 Occ=0.000000D+00 E= 1.341264D+00
MO Center= -7.9D-01, 1.6D-01, 1.0D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.377653 2 S py 143 -1.315048 2 S py
81 1.290634 1 Zn fxxy 137 -1.238137 2 S py
134 0.882574 2 S py 180 -0.715413 3 S py
177 0.608885 3 S py 174 -0.584749 3 S py
171 0.554667 3 S py 86 -0.511291 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.345775D+00
MO Center= -5.2D-01, 1.6D-01, -1.1D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.329396 1 Zn fxxz 141 1.260205 2 S pz
144 -1.221923 2 S pz 138 -1.137994 2 S pz
135 0.834045 2 S pz 181 -0.836204 3 S pz
178 0.754252 3 S pz 175 -0.708978 3 S pz
172 0.622851 3 S pz 87 -0.546281 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.376345D+00
MO Center= 1.6D-02, 1.6D-01, -1.9D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.951116 1 Zn fxyz 74 -0.273817 1 Zn fxyz
149 0.243148 2 S dyz 186 -0.228715 3 S dyz
64 0.108671 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.376390D+00
MO Center= 1.6D-02, 1.6D-01, 8.8D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.987268 1 Zn fxyy 85 -1.963258 1 Zn fxzz
125 0.211167 2 S s 162 0.201490 3 S s
73 -0.137254 1 Zn fxyy 7 0.136250 1 Zn s
75 0.136495 1 Zn fxzz 150 -0.131175 2 S dzz
185 -0.121782 3 S dyy 54 -0.117565 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 1.384840D+00
MO Center= 1.7D-02, 1.6D-01, 2.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.458464 1 Zn fyzz 86 -0.822044 1 Zn fyyy
78 -0.166113 1 Zn fyzz 19 0.074291 1 Zn py
16 -0.069110 1 Zn py 68 0.067878 1 Zn fyzz
76 0.055289 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.384842D+00
MO Center= 1.7D-02, 1.6D-01, 2.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.447796 1 Zn fyyz 89 -0.832657 1 Zn fzzz
77 -0.167362 1 Zn fyyz 20 0.077665 1 Zn pz
67 0.067596 1 Zn fyyz 17 -0.064523 1 Zn pz
79 0.054036 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.432388D+00
MO Center= 4.7D-01, 1.5D-01, 7.5D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.222012 3 S s 125 12.029301 2 S s
7 6.901224 1 Zn s 54 -6.463108 1 Zn dxx
188 -4.011255 3 S dxx 191 -3.449213 3 S dyy
193 -3.456806 3 S dzz 151 -3.287011 2 S dxx
132 -2.831226 2 S s 154 -2.803176 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.442854D+00
MO Center= 1.8D-01, 1.6D-01, 2.7D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.453289 3 S pz 141 1.353309 2 S pz
175 1.303923 3 S pz 181 1.215301 3 S pz
138 -1.181327 2 S pz 144 -1.073910 2 S pz
172 -0.668432 3 S pz 135 0.564836 2 S pz
82 -0.423577 1 Zn fxxz 50 0.419544 1 Zn dxz
Vector 95 Occ=0.000000D+00 E= 1.445988D+00
MO Center= 2.5D-01, 1.6D-01, -2.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.422648 3 S py 140 -1.291835 2 S py
174 -1.295781 3 S py 180 -1.207227 3 S py
137 1.118439 2 S py 143 1.013991 2 S py
171 0.669417 3 S py 81 0.661549 1 Zn fxxy
134 -0.525558 2 S py 49 -0.397909 1 Zn dxy
Vector 96 Occ=0.000000D+00 E= 1.550082D+00
MO Center= -2.8D-01, 1.6D-01, 8.5D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.160649 1 Zn s 5 2.396528 1 Zn s
169 2.232061 3 S s 7 -2.109072 1 Zn s
24 -1.954561 1 Zn px 132 -1.762946 2 S s
54 1.664214 1 Zn dxx 142 -1.561827 2 S px
57 1.553323 1 Zn dyy 59 1.554553 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597706D+00
MO Center= 1.3D-01, 1.6D-01, -7.7D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.432241 1 Zn s 5 11.211767 1 Zn s
7 -9.438643 1 Zn s 54 8.781776 1 Zn dxx
57 7.413683 1 Zn dyy 59 7.413235 1 Zn dzz
3 6.971077 1 Zn s 48 5.963614 1 Zn dxx
51 5.173964 1 Zn dyy 53 5.171440 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.600645D+00
MO Center= 3.4D-01, 1.6D-01, 6.7D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.755915 1 Zn fxxz 178 -1.251747 3 S pz
175 1.021190 3 S pz 181 0.996050 3 S pz
141 -0.917444 2 S pz 144 0.771031 2 S pz
138 0.737080 2 S pz 172 -0.651595 3 S pz
135 -0.521782 2 S pz 89 -0.510999 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.602170D+00
MO Center= 5.3D-01, 1.6D-01, -1.0D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.710739 1 Zn fxxy 177 -1.344557 3 S py
174 1.109990 3 S py 180 1.067328 3 S py
140 -0.840199 2 S py 143 0.716508 2 S py
171 -0.692164 3 S py 137 0.669870 2 S py
88 -0.497457 1 Zn fyzz 86 -0.492132 1 Zn fyyy
Vector 100 Occ=0.000000D+00 E= 1.832246D+00
MO Center= -1.5D+00, 1.7D-01, 1.3D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.971740 1 Zn dxx 48 1.768747 1 Zn dxx
162 -1.635513 3 S s 139 -1.342881 2 S px
125 -1.292658 2 S s 4 1.285871 1 Zn s
176 1.215311 3 S px 3 0.916914 1 Zn s
148 0.862658 2 S dyy 169 -0.820839 3 S s
Vector 101 Occ=0.000000D+00 E= 1.834858D+00
MO Center= -2.2D+00, 1.7D-01, -1.5D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.901452 2 S dyz 155 -1.221547 2 S dyz
84 -0.588365 1 Zn fxyz 58 0.147082 1 Zn dyz
186 -0.042594 3 S dyz
Vector 102 Occ=0.000000D+00 E= 1.839223D+00
MO Center= -9.7D-01, 1.6D-01, -1.3D-08, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.413884 1 Zn dxx 48 2.291307 1 Zn dxx
162 -1.969984 3 S s 139 -1.744542 2 S px
176 1.592931 3 S px 4 1.529569 1 Zn s
125 -1.505373 2 S s 3 1.126605 1 Zn s
169 -1.023037 3 S s 136 0.909394 2 S px
Vector 103 Occ=0.000000D+00 E= 1.902621D+00
MO Center= 2.2D+00, 1.5D-01, -4.0D-11, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.907028 3 S dyz 192 -1.217905 3 S dyz
84 0.530695 1 Zn fxyz 58 0.151299 1 Zn dyz
149 0.073560 2 S dyz 155 -0.055494 2 S dyz
Vector 104 Occ=0.000000D+00 E= 1.904242D+00
MO Center= 2.2D+00, 1.5D-01, 1.4D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.958384 3 S dzz 185 0.945573 3 S dyy
191 -0.608779 3 S dyy 193 0.607549 3 S dzz
83 0.370013 1 Zn fxyy 24 0.238711 1 Zn px
169 -0.234771 3 S s 85 -0.160025 1 Zn fxzz
132 0.149643 2 S s 139 -0.103764 2 S px
Vector 105 Occ=0.000000D+00 E= 1.961863D+00
MO Center= 4.0D-01, 1.6D-01, 3.5D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.040726 1 Zn px 169 -3.945927 3 S s
132 3.880973 2 S s 125 2.166516 2 S s
85 2.140995 1 Zn fxzz 83 2.117799 1 Zn fxyy
176 -1.843782 3 S px 15 -1.375001 1 Zn px
18 -1.030549 1 Zn px 188 1.002571 3 S dxx
Vector 106 Occ=0.000000D+00 E= 2.001036D+00
MO Center= -1.9D+00, 1.7D-01, -5.7D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.837020 2 S dxy 152 -1.577970 2 S dxy
81 0.899833 1 Zn fxxy 55 -0.456681 1 Zn dxy
49 -0.392551 1 Zn dxy 86 -0.366758 1 Zn fyyy
88 -0.367702 1 Zn fyzz 37 -0.357050 1 Zn dxy
31 0.345271 1 Zn dxy 143 -0.310562 2 S py
Vector 107 Occ=0.000000D+00 E= 2.010478D+00
MO Center= -1.9D+00, 1.7D-01, 2.0D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.820649 2 S dxz 153 -1.559703 2 S dxz
82 0.923055 1 Zn fxxz 56 -0.425687 1 Zn dxz
87 -0.376571 1 Zn fyyz 89 -0.377467 1 Zn fzzz
50 -0.361995 1 Zn dxz 38 -0.327047 1 Zn dxz
32 0.317446 1 Zn dxz 144 -0.291769 2 S pz
Vector 108 Occ=0.000000D+00 E= 2.055698D+00
MO Center= 1.8D+00, 1.5D-01, 1.5D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.842621 3 S dxz 190 -1.641322 3 S dxz
38 -0.948416 1 Zn dxz 32 0.864450 1 Zn dxz
50 -0.864373 1 Zn dxz 82 -0.595708 1 Zn fxxz
56 -0.502984 1 Zn dxz 153 -0.417123 2 S dxz
147 0.413084 2 S dxz 181 0.387891 3 S pz
Vector 109 Occ=0.000000D+00 E= 2.060854D+00
MO Center= 1.9D+00, 1.5D-01, -1.3D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.853144 3 S dxy 189 -1.646917 3 S dxy
37 -0.993022 1 Zn dxy 31 0.900160 1 Zn dxy
49 -0.880709 1 Zn dxy 81 -0.628474 1 Zn fxxy
55 -0.460856 1 Zn dxy 180 0.369064 3 S py
111 -0.354589 1 Zn gxyyy 113 -0.354762 1 Zn gxyzz
Vector 110 Occ=0.000000D+00 E= 2.085248D+00
MO Center= 1.7D-02, 1.6D-01, 1.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.677761 1 Zn dyz 34 -3.923598 1 Zn dyz
52 2.359021 1 Zn dyz 109 1.509268 1 Zn gxxyz
116 1.508137 1 Zn gyyyz 118 1.509629 1 Zn gyzzz
46 -1.369722 1 Zn dyz 58 -0.786532 1 Zn dyz
94 0.212952 1 Zn gxxyz 101 0.213384 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.085282D+00
MO Center= 1.7D-02, 1.6D-01, -6.7D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351109 1 Zn dyy 41 -2.326521 1 Zn dzz
33 -1.969304 1 Zn dyy 35 1.954200 1 Zn dzz
51 1.177088 1 Zn dyy 53 -1.181961 1 Zn dzz
115 0.759265 1 Zn gyyyy 108 0.753579 1 Zn gxxyy
110 -0.755644 1 Zn gxxzz 119 -0.749567 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.161312D+00
MO Center= 6.3D-02, 1.6D-01, 7.3D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.790268 1 Zn dxy 31 -4.064314 1 Zn dxy
49 2.726158 1 Zn dxy 111 1.533689 1 Zn gxyyy
113 1.535470 1 Zn gxyzz 106 1.524171 1 Zn gxxxy
43 -1.405995 1 Zn dxy 55 -1.359236 1 Zn dxy
183 0.318082 3 S dxy 180 0.313279 3 S py
Vector 113 Occ=0.000000D+00 E= 2.164339D+00
MO Center= 5.3D-02, 1.6D-01, -7.2D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.800157 1 Zn dxz 32 -4.073823 1 Zn dxz
50 2.736109 1 Zn dxz 112 1.535786 1 Zn gxyyz
114 1.537574 1 Zn gxzzz 107 1.526043 1 Zn gxxxz
44 -1.408741 1 Zn dxz 56 -1.354258 1 Zn dxz
181 0.308381 3 S pz 144 -0.295778 2 S pz
Vector 114 Occ=0.000000D+00 E= 2.215178D+00
MO Center= -2.6D-01, 1.6D-01, 6.2D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.660293 1 Zn dxx 4 -3.714598 1 Zn s
5 -3.275406 1 Zn s 139 -2.511806 2 S px
125 -2.393748 2 S s 176 2.283447 3 S px
162 -2.157020 3 S s 36 2.097070 1 Zn dxx
35 1.827064 1 Zn dzz 33 1.803686 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.309395D+00
MO Center= 1.5D-01, 1.6D-01, 1.1D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.323480 1 Zn px 162 -2.287412 3 S s
125 1.914878 2 S s 18 1.777021 1 Zn px
83 -1.780561 1 Zn fxyy 85 -1.782056 1 Zn fxzz
176 1.755914 3 S px 188 -1.366656 3 S dxx
124 -1.107964 2 S s 139 1.102941 2 S px
Vector 116 Occ=0.000000D+00 E= 2.472078D+00
MO Center= 2.0D-01, 1.6D-01, 8.8D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.539332 3 S s 125 3.951955 2 S s
54 -3.879114 1 Zn dxx 36 2.446525 1 Zn dxx
7 -2.265555 1 Zn s 30 -2.261555 1 Zn dxx
169 1.819196 3 S s 161 -1.574387 3 S s
179 -1.428308 3 S px 132 1.391671 2 S s
Vector 117 Occ=0.000000D+00 E= 3.564327D+00
MO Center= -8.6D-01, 1.6D-01, 4.1D-12, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.854646 2 S s 124 6.209784 2 S s
161 -4.017101 3 S s 162 -3.432445 3 S s
151 -3.038520 2 S dxx 154 -2.982963 2 S dyy
156 -2.981055 2 S dzz 123 -2.566218 2 S s
145 -2.312653 2 S dxx 148 -2.307231 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.687227D+00
MO Center= 7.8D-01, 1.6D-01, 4.1D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.379926 3 S s 125 7.203941 2 S s
161 5.993521 3 S s 7 5.654278 1 Zn s
124 4.026198 2 S s 54 -3.878822 1 Zn dxx
188 -3.609529 3 S dxx 191 -3.422461 3 S dyy
193 -3.424006 3 S dzz 160 -2.727879 3 S s
Vector 119 Occ=0.000000D+00 E= 3.737218D+00
MO Center= 1.7D-02, 1.6D-01, -7.7D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.464703 1 Zn fxxy 76 1.412995 1 Zn fyyy
78 1.408022 1 Zn fyzz 13 -1.218117 1 Zn py
86 -0.937373 1 Zn fyyy 88 -0.935522 1 Zn fyzz
81 -0.924295 1 Zn fxxy 16 0.544109 1 Zn py
25 -0.510044 1 Zn py 22 -0.398510 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.740225D+00
MO Center= 1.7D-02, 1.6D-01, 7.0D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464899 1 Zn fxxz 77 1.414290 1 Zn fyyz
79 1.409321 1 Zn fzzz 14 -1.216534 1 Zn pz
87 -0.939041 1 Zn fyyz 89 -0.937181 1 Zn fzzz
82 -0.925862 1 Zn fxxz 17 0.544979 1 Zn pz
26 -0.509967 1 Zn pz 23 -0.397471 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940116D+00
MO Center= 8.0D-02, 1.6D-01, -6.4D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.355245 1 Zn px 162 -1.791347 3 S s
132 1.732789 2 S s 161 -1.671353 3 S s
169 -1.599777 3 S s 73 -1.518086 1 Zn fxyy
75 -1.509726 1 Zn fxzz 70 -1.241808 1 Zn fxxx
12 1.179990 1 Zn px 124 1.121607 2 S s
Vector 122 Occ=0.000000D+00 E= 4.193012D+00
MO Center= 1.0D-02, 1.6D-01, 2.4D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.477860 1 Zn s 3 14.642583 1 Zn s
48 11.370267 1 Zn dxx 51 11.010263 1 Zn dyy
53 11.009957 1 Zn dzz 6 -10.601051 1 Zn s
5 9.306957 1 Zn s 7 -6.328936 1 Zn s
54 6.213256 1 Zn dxx 57 6.139999 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665599D+00
MO Center= 1.7D-02, 1.6D-01, -5.4D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.833836 1 Zn fyzz 88 -1.563122 1 Zn fyzz
76 -0.946302 1 Zn fyyy 86 0.526871 1 Zn fyyy
68 0.158665 1 Zn fyzz 66 -0.052998 1 Zn fyyy
19 -0.038937 1 Zn py 16 0.034700 1 Zn py
Vector 124 Occ=0.000000D+00 E= 4.665599D+00
MO Center= 1.7D-02, 1.6D-01, -5.6D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.837005 1 Zn fyyz 87 -1.565292 1 Zn fyyz
79 -0.943134 1 Zn fzzz 89 0.524703 1 Zn fzzz
67 0.158735 1 Zn fyyz 69 -0.052928 1 Zn fzzz
20 -0.038599 1 Zn pz 17 0.034124 1 Zn pz
Vector 125 Occ=0.000000D+00 E= 4.675131D+00
MO Center= 1.7D-02, 1.6D-01, -2.7D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635183 1 Zn fxyz 84 -2.584044 1 Zn fxyz
64 0.259968 1 Zn fxyz 192 0.083353 3 S dyz
155 -0.073648 2 S dyz 186 -0.044338 3 S dyz
149 0.040433 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675141D+00
MO Center= 1.7D-02, 1.6D-01, -7.9D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.318868 1 Zn fxyy 75 -2.316295 1 Zn fxzz
83 -1.294804 1 Zn fxyy 85 1.289252 1 Zn fxzz
63 0.129918 1 Zn fxyy 65 -0.130049 1 Zn fxzz
191 0.042965 3 S dyy 193 -0.040453 3 S dzz
154 -0.038468 2 S dyy 156 0.035180 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790816D+00
MO Center= 1.9D-02, 1.6D-01, 2.2D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.969041 1 Zn fxxy 81 -1.802805 1 Zn fxxy
78 -0.773023 1 Zn fyzz 76 -0.757074 1 Zn fyyy
88 0.563214 1 Zn fyzz 86 0.554329 1 Zn fyyy
189 -0.280189 3 S dxy 152 0.254552 2 S dxy
61 0.169555 1 Zn fxxy 177 0.142157 3 S py
Vector 128 Occ=0.000000D+00 E= 4.792629D+00
MO Center= 1.9D-02, 1.6D-01, -2.2D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.968565 1 Zn fxxz 82 -1.803067 1 Zn fxxz
79 -0.765516 1 Zn fzzz 77 -0.749839 1 Zn fyyz
89 0.559213 1 Zn fzzz 87 0.550480 1 Zn fyyz
190 -0.279744 3 S dxz 153 0.255074 2 S dxz
62 0.169729 1 Zn fxxz 178 0.141713 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092035D+00
MO Center= 1.7D-02, 1.6D-01, 1.5D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.978591 1 Zn fxyy 85 1.984871 1 Zn fxzz
75 -1.717355 1 Zn fxzz 73 -1.707018 1 Zn fxyy
70 1.469391 1 Zn fxxx 15 -1.189668 1 Zn px
24 1.181953 1 Zn px 162 1.079207 3 S s
169 -1.082562 3 S s 132 0.909184 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993268D+00
MO Center= 1.7D-02, 1.6D-01, 9.4D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.290353 1 Zn dyz 40 -3.932916 1 Zn dyz
109 -3.378883 1 Zn gxxyz 116 -3.392419 1 Zn gyyyz
118 -3.388833 1 Zn gyzzz 46 1.671893 1 Zn dyz
52 -1.348252 1 Zn dyz 58 0.400157 1 Zn dyz
94 -0.064855 1 Zn gxxyz 103 -0.062954 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993275D+00
MO Center= 1.7D-02, 1.6D-01, 1.3D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.652692 1 Zn dyy 35 -2.637624 1 Zn dzz
39 -1.979678 1 Zn dyy 41 1.953215 1 Zn dzz
115 -1.705954 1 Zn gyyyy 108 -1.693438 1 Zn gxxyy
110 1.685397 1 Zn gxxzz 119 1.684643 1 Zn gzzzz
45 0.844248 1 Zn dyy 47 -0.827633 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051438D+00
MO Center= 1.6D-02, 1.6D-01, 9.9D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519738 1 Zn dxy 37 -4.161460 1 Zn dxy
111 -3.508741 1 Zn gxyyy 113 -3.505244 1 Zn gxyzz
106 -3.414696 1 Zn gxxxy 43 1.752972 1 Zn dxy
49 -1.620035 1 Zn dxy 55 0.663130 1 Zn dxy
180 -0.110767 3 S py 143 0.108531 2 S py
Vector 133 Occ=0.000000D+00 E= 6.053526D+00
MO Center= 1.6D-02, 1.6D-01, -9.7D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.521107 1 Zn dxz 38 -4.162984 1 Zn dxz
112 -3.510026 1 Zn gxyyz 114 -3.506538 1 Zn gxzzz
107 -3.416123 1 Zn gxxxz 44 1.753458 1 Zn dxz
50 -1.620654 1 Zn dxz 56 0.663160 1 Zn dxz
181 -0.110762 3 S pz 144 0.108534 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213647D+00
MO Center= 1.9D-02, 1.6D-01, 4.3D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.595100 1 Zn dxx 36 -2.868105 1 Zn dxx
54 2.278999 1 Zn dxx 162 -2.187689 3 S s
105 -2.103450 1 Zn gxxxx 117 2.109881 1 Zn gyyzz
125 -1.901398 2 S s 35 -1.810807 1 Zn dzz
33 -1.785836 1 Zn dyy 48 -1.521525 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082659D+00
MO Center= 1.7D-02, 1.6D-01, 6.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.879372 1 Zn gyyzz 115 -0.872009 1 Zn gyyyy
102 -0.709026 1 Zn gyyzz 108 0.697943 1 Zn gxxyy
119 -0.664713 1 Zn gzzzz 110 -0.561153 1 Zn gxxzz
4 -0.456587 1 Zn s 48 -0.169168 1 Zn dxx
51 -0.165177 1 Zn dyy 53 -0.165743 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082684D+00
MO Center= 1.7D-02, 1.6D-01, 6.6D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.416583 1 Zn gyyyz 118 -2.997600 1 Zn gyzzz
109 -1.272453 1 Zn gxxyz 101 -0.526052 1 Zn gyyyz
103 0.460612 1 Zn gyzzz 94 0.195284 1 Zn gxxyz
112 0.055842 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084470D+00
MO Center= 1.7D-02, 1.6D-01, 6.9D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.740017 1 Zn gxyzz 111 -2.450918 1 Zn gxyyy
98 -1.035544 1 Zn gxyzz 96 0.378150 1 Zn gxyyy
106 0.216957 1 Zn gxxxy 108 -0.038446 1 Zn gxxyy
91 -0.032137 1 Zn gxxxy 110 0.031960 1 Zn gxxzz
117 -0.028721 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084476D+00
MO Center= 1.7D-02, 1.6D-01, 8.8D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.026671 1 Zn gxyyz 114 -2.169026 1 Zn gxzzz
97 -1.081813 1 Zn gxyyz 99 0.332613 1 Zn gxzzz
107 -0.184208 1 Zn gxxxz 109 0.070318 1 Zn gxxyz
116 -0.031252 1 Zn gyyyz 92 0.027256 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085167D+00
MO Center= 1.7D-02, 1.6D-01, -7.3D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.664970 1 Zn gxxyy 110 -3.613699 1 Zn gxxzz
117 -0.857851 1 Zn gyyzz 119 0.729555 1 Zn gzzzz
93 -0.573859 1 Zn gxxyy 95 0.544992 1 Zn gxxzz
115 -0.478655 1 Zn gyyyy 102 0.122693 1 Zn gyyzz
104 -0.117310 1 Zn gzzzz 4 0.092457 1 Zn s
Vector 140 Occ=0.000000D+00 E= 7.085184D+00
MO Center= 1.7D-02, 1.6D-01, -9.3D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.277069 1 Zn gxxyz 118 -1.768259 1 Zn gyzzz
94 -1.118603 1 Zn gxxyz 116 -0.647650 1 Zn gyyyz
103 0.272913 1 Zn gyzzz 101 0.100552 1 Zn gyyyz
112 -0.078381 1 Zn gxyyz 107 0.031987 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.096041D+00
MO Center= 1.8D-02, 1.6D-01, -2.4D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548347 1 Zn gxxxy 113 -2.952598 1 Zn gxyzz
111 -2.392464 1 Zn gxyyy 91 -0.528778 1 Zn gxxxy
98 0.468691 1 Zn gxyzz 96 0.382652 1 Zn gxyyy
31 -0.145063 1 Zn dxy 37 0.123036 1 Zn dxy
49 0.092242 1 Zn dxy 189 0.084270 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098108D+00
MO Center= 1.8D-02, 1.6D-01, 2.1D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549515 1 Zn gxxxz 114 -2.653752 1 Zn gxzzz
112 -2.178338 1 Zn gxyyz 92 -0.528931 1 Zn gxxxz
99 0.422474 1 Zn gxzzz 97 0.349468 1 Zn gxyyz
32 -0.143860 1 Zn dxz 38 0.122245 1 Zn dxz
50 0.091946 1 Zn dxz 190 0.084160 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178739D+00
MO Center= 1.7D-02, 1.6D-01, -1.3D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.868809 1 Zn gxxzz 108 2.765978 1 Zn gxxyy
105 -1.510249 1 Zn gxxxx 117 -0.976711 1 Zn gyyzz
3 0.741422 1 Zn s 48 -0.670663 1 Zn dxx
5 0.643890 1 Zn s 4 0.640293 1 Zn s
95 -0.607238 1 Zn gxxzz 93 -0.591636 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045983D+00
MO Center= 1.8D-02, 1.6D-01, 7.3D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.383026 1 Zn s 3 27.334047 1 Zn s
6 -24.371167 1 Zn s 48 20.212869 1 Zn dxx
51 19.800033 1 Zn dyy 53 19.799360 1 Zn dzz
108 -17.453961 1 Zn gxxyy 110 -17.454545 1 Zn gxxzz
117 -17.448087 1 Zn gyyzz 39 -11.916928 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200617D+01
MO Center= -1.6D+00, 1.7D-01, 1.1D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.752127 2 S s 125 3.792034 2 S s
122 -2.953842 2 S s 145 -2.261226 2 S dxx
148 -2.250581 2 S dyy 150 -2.251008 2 S dzz
161 -1.960594 3 S s 154 -1.707570 2 S dyy
156 -1.707382 2 S dzz 151 -1.677265 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.208853D+01
MO Center= 1.6D+00, 1.5D-01, 8.4D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.703329 3 S s 162 4.630112 3 S s
159 -2.953008 3 S s 125 2.571246 2 S s
182 -2.298071 3 S dxx 185 -2.293298 3 S dyy
187 -2.291717 3 S dzz 7 2.101867 1 Zn s
124 1.861178 2 S s 188 -1.865628 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542199D+01
MO Center= 1.7D-02, 1.6D-01, -1.7D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.519088 1 Zn gxxyy 115 1.510467 1 Zn gyyyy
119 -1.466476 1 Zn gzzzz 110 -1.457373 1 Zn gxxzz
39 1.351961 1 Zn dyy 41 -1.322906 1 Zn dzz
95 0.934200 1 Zn gxxzz 100 -0.924366 1 Zn gyyyy
104 0.926123 1 Zn gzzzz 93 -0.914075 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542199D+01
MO Center= 1.7D-02, 1.6D-01, -7.7D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.976524 1 Zn gxxyz 116 2.977159 1 Zn gyyyz
118 2.976850 1 Zn gyzzz 40 2.674919 1 Zn dyz
94 -1.848319 1 Zn gxxyz 101 -1.851058 1 Zn gyyyz
103 -1.849996 1 Zn gyzzz 34 -1.482939 1 Zn dyz
52 0.677202 1 Zn dyz 46 0.423779 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546371D+01
MO Center= -1.4D-01, 1.6D-01, -1.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.678636 1 Zn py 22 6.547558 1 Zn py
71 -5.324545 1 Zn fxxy 76 -5.309961 1 Zn fyyy
78 -5.308205 1 Zn fyzz 16 3.965739 1 Zn py
81 -3.472936 1 Zn fxxy 86 -3.478586 1 Zn fyyy
88 -3.479296 1 Zn fyzz 19 2.750868 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546467D+01
MO Center= -1.2D-01, 1.6D-01, 1.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.494672 1 Zn pz 23 5.537997 1 Zn pz
72 -4.502623 1 Zn fxxz 77 -4.492136 1 Zn fyyz
79 -4.490777 1 Zn fzzz 17 3.354377 1 Zn pz
82 -2.937464 1 Zn fxxz 87 -2.941983 1 Zn fyyz
89 -2.942536 1 Zn fzzz 107 2.713840 1 Zn gxxxz
Vector 151 Occ=0.000000D+00 E= 1.546760D+01
MO Center= 1.7D-01, 1.6D-01, -1.3D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.228983 1 Zn py 22 10.427717 1 Zn py
71 -8.493324 1 Zn fxxy 76 -8.453494 1 Zn fyyy
78 -8.449629 1 Zn fyzz 16 6.314407 1 Zn py
81 -5.529164 1 Zn fxxy 86 -5.539889 1 Zn fyyy
88 -5.541446 1 Zn fyzz 19 4.380209 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.546905D+01
MO Center= 1.6D-01, 1.6D-01, 1.4D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.896864 1 Zn pz 23 10.997337 1 Zn pz
72 -8.955949 1 Zn fxxz 77 -8.917635 1 Zn fyyz
79 -8.913654 1 Zn fzzz 17 6.659331 1 Zn pz
82 -5.831493 1 Zn fxxz 87 -5.841574 1 Zn fyyz
89 -5.843186 1 Zn fzzz 20 4.619557 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556863D+01
MO Center= -3.0D-02, 1.6D-01, 5.3D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.070242 1 Zn px 21 12.086651 1 Zn px
73 -9.986583 1 Zn fxyy 75 -9.959116 1 Zn fxzz
70 -9.679682 1 Zn fxxx 15 7.204134 1 Zn px
80 -6.326721 1 Zn fxxx 83 -6.223646 1 Zn fxyy
85 -6.234929 1 Zn fxzz 18 4.898126 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558465D+01
MO Center= 3.9D-02, 1.6D-01, -4.8D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.213119 1 Zn gyyzz 48 -1.608998 1 Zn dxx
119 1.614694 1 Zn gzzzz 115 1.598541 1 Zn gyyyy
6 1.514948 1 Zn s 36 -1.402481 1 Zn dxx
41 1.377259 1 Zn dzz 39 1.362834 1 Zn dyy
35 -1.261210 1 Zn dzz 33 -1.252892 1 Zn dyy
Vector 155 Occ=0.000000D+00 E= 1.560453D+01
MO Center= 1.7D-02, 1.6D-01, 5.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.601933 1 Zn fyzz 78 -1.519976 1 Zn fyzz
66 -0.874759 1 Zn fyyy 88 0.600319 1 Zn fyzz
76 0.483455 1 Zn fyyy 86 -0.220761 1 Zn fyyy
71 -0.030815 1 Zn fxxy 13 0.029260 1 Zn py
Vector 156 Occ=0.000000D+00 E= 1.560453D+01
MO Center= 1.7D-02, 1.6D-01, 4.5D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.613104 1 Zn fyyz 77 -1.485600 1 Zn fyyz
69 -0.863589 1 Zn fzzz 87 0.628943 1 Zn fyyz
79 0.517831 1 Zn fzzz 89 -0.192137 1 Zn fzzz
72 0.030310 1 Zn fxxz 14 -0.028360 1 Zn pz
17 -0.026530 1 Zn pz 23 -0.025118 1 Zn pz
Vector 157 Occ=0.000000D+00 E= 1.561085D+01
MO Center= 1.7D-02, 1.6D-01, 5.7D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258584 1 Zn fxyz 74 -2.459343 1 Zn fxyz
84 1.015223 1 Zn fxyz 192 -0.026432 3 S dyz
Vector 158 Occ=0.000000D+00 E= 1.561086D+01
MO Center= 1.7D-02, 1.6D-01, 5.8D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.132616 1 Zn fxyy 65 -2.125620 1 Zn fxzz
75 1.341252 1 Zn fxzz 73 -1.117894 1 Zn fxyy
83 0.578338 1 Zn fxyy 85 -0.436806 1 Zn fxzz
12 -0.158700 1 Zn px 21 -0.136144 1 Zn px
70 0.109640 1 Zn fxxx 15 -0.081553 1 Zn px
Vector 159 Occ=0.000000D+00 E= 1.564481D+01
MO Center= 4.0D-02, 1.6D-01, 5.2D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.718093 1 Zn gxxyy 110 7.729434 1 Zn gxxzz
117 7.284190 1 Zn gyyzz 6 7.126325 1 Zn s
4 -4.776889 1 Zn s 30 -4.106429 1 Zn dxx
105 4.086413 1 Zn gxxxx 33 -3.797446 1 Zn dyy
35 -3.803542 1 Zn dzz 51 -3.703068 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566862D+01
MO Center= 1.6D-02, 1.6D-01, -2.8D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706755 1 Zn fxxy 71 -1.361632 1 Zn fxxy
81 0.864643 1 Zn fxxy 68 -0.679140 1 Zn fyzz
66 -0.655876 1 Zn fyyy 78 0.651681 1 Zn fyzz
76 0.638249 1 Zn fyyy 13 -0.331707 1 Zn py
22 -0.304135 1 Zn py 16 -0.152531 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.566876D+01
MO Center= 1.6D-02, 1.6D-01, 2.8D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.706847 1 Zn fxxz 72 -1.364368 1 Zn fxxz
82 0.863206 1 Zn fxxz 69 -0.667616 1 Zn fzzz
67 -0.644488 1 Zn fyyz 79 0.642663 1 Zn fzzz
77 0.629312 1 Zn fyyz 14 -0.328321 1 Zn pz
23 -0.301143 1 Zn pz 17 -0.150854 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.583931D+01
MO Center= 1.8D-02, 1.6D-01, -1.0D-11, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.994020 1 Zn px 70 -2.686934 1 Zn fxxx
21 2.339180 1 Zn px 83 -2.045882 1 Zn fxyy
85 -2.046810 1 Zn fxzz 15 1.886680 1 Zn px
63 -1.723045 1 Zn fxyy 65 -1.726417 1 Zn fxzz
18 1.292631 1 Zn px 60 0.989468 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.700860D+01
MO Center= -2.1D+00, 1.7D-01, 2.5D-10, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.355903 2 S py 127 -1.192488 2 S py
137 -0.938455 2 S py 140 0.585245 2 S py
143 -0.411056 2 S py 134 0.251107 2 S py
167 -0.240342 3 S py 164 0.212395 3 S py
174 0.161881 3 S py 71 0.109072 1 Zn fxxy
Vector 164 Occ=0.000000D+00 E= 1.701502D+01
MO Center= -2.0D+00, 1.7D-01, -2.8D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.342799 2 S pz 128 -1.180881 2 S pz
138 -0.929337 2 S pz 141 0.579002 2 S pz
144 -0.405449 2 S pz 168 -0.305437 3 S pz
165 0.269525 3 S pz 135 0.246159 2 S pz
175 0.207012 3 S pz 178 -0.120504 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.706751D+01
MO Center= 2.0D+00, 1.5D-01, 4.5D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.343446 3 S pz 165 -1.180866 3 S pz
175 -0.933157 3 S pz 178 0.586978 3 S pz
181 -0.419706 3 S pz 131 0.307058 2 S pz
128 -0.268998 2 S pz 172 0.269729 3 S pz
138 -0.217460 2 S pz 72 0.163107 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707458D+01
MO Center= 2.1D+00, 1.5D-01, -1.4D-11, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.356245 3 S py 164 -1.192656 3 S py
174 -0.942270 3 S py 177 0.591989 3 S py
180 -0.422194 3 S py 171 0.269786 3 S py
130 0.242033 2 S py 127 -0.211840 2 S py
137 -0.172411 2 S py 71 0.157490 1 Zn fxxy
Vector 167 Occ=0.000000D+00 E= 1.725001D+01
MO Center= -6.2D-01, 1.6D-01, 2.1D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.123078 2 S px 24 1.047057 1 Zn px
169 -1.012534 3 S s 126 0.970967 2 S px
12 -0.885473 1 Zn px 136 0.869560 2 S px
132 0.847925 2 S s 166 -0.838656 3 S px
139 -0.735484 2 S px 163 0.727144 3 S px
Vector 168 Occ=0.000000D+00 E= 1.744129D+01
MO Center= 6.1D-01, 1.6D-01, 1.6D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.560850 3 S s 125 1.431002 2 S s
166 -1.136263 3 S px 54 -0.987599 1 Zn dxx
176 -0.978018 3 S px 163 0.971991 3 S px
173 0.938594 3 S px 129 0.852659 2 S px
139 0.765833 2 S px 7 -0.734262 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.934761D+01
MO Center= 1.7D-02, 1.6D-01, 1.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.701886 1 Zn gyyzz 117 -3.088312 1 Zn gyyzz
100 -1.045889 1 Zn gyyyy 104 -0.852754 1 Zn gzzzz
93 0.585972 1 Zn gxxyy 95 -0.574713 1 Zn gxxzz
115 0.576505 1 Zn gyyyy 119 0.471781 1 Zn gzzzz
110 0.327993 1 Zn gxxzz 108 -0.304108 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934761D+01
MO Center= 1.7D-02, 1.6D-01, 1.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.993278 1 Zn gyyyz 103 -3.607391 1 Zn gyzzz
116 -2.172957 1 Zn gyyyz 118 1.963717 1 Zn gyzzz
94 -1.159536 1 Zn gxxyz 109 0.631475 1 Zn gxxyz
97 0.060940 1 Zn gxyyz 112 -0.033165 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.934913D+01
MO Center= 1.7D-02, 1.6D-01, 1.7D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.993020 1 Zn gxyzz 113 -4.351095 1 Zn gxyzz
96 -2.842149 1 Zn gxyyy 111 1.546051 1 Zn gxyyy
91 0.178647 1 Zn gxxxy 106 -0.098278 1 Zn gxxxy
93 -0.041656 1 Zn gxxyy 95 0.036922 1 Zn gxxzz
102 -0.033522 1 Zn gyyzz
Vector 172 Occ=0.000000D+00 E= 1.934913D+01
MO Center= 1.7D-02, 1.6D-01, 1.6D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.251543 1 Zn gxyyz 112 -4.490217 1 Zn gxyyz
99 -2.585002 1 Zn gxzzz 114 1.407678 1 Zn gxzzz
92 -0.166290 1 Zn gxxxz 107 0.091493 1 Zn gxxxz
94 0.078326 1 Zn gxxyz 109 -0.042636 1 Zn gxxyz
101 -0.035777 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, -3.2D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.340076 1 Zn gxxyy 95 -4.277950 1 Zn gxxzz
108 -2.365051 1 Zn gxxyy 110 2.325993 1 Zn gxxzz
104 0.841640 1 Zn gzzzz 102 -0.776314 1 Zn gyyzz
100 -0.594098 1 Zn gyyyy 119 -0.459433 1 Zn gzzzz
117 0.419290 1 Zn gyyzz 115 0.321475 1 Zn gyyyy
Vector 174 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, -3.3D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.618482 1 Zn gxxyz 109 -4.691295 1 Zn gxxyz
103 -1.947227 1 Zn gyzzz 118 1.059295 1 Zn gyzzz
101 -0.924404 1 Zn gyyyz 116 0.502609 1 Zn gyyyz
97 -0.091683 1 Zn gxyyz 112 0.049897 1 Zn gxyyz
92 0.038010 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935804D+01
MO Center= 1.7D-02, 1.6D-01, 1.8D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.102666 1 Zn gxxxy 98 -3.419763 1 Zn gxyzz
96 -2.947231 1 Zn gxyyy 106 -2.252620 1 Zn gxxxy
113 1.848403 1 Zn gxyzz 111 1.591125 1 Zn gxyyy
93 -0.093114 1 Zn gxxyy 108 0.050544 1 Zn gxxyy
37 -0.037332 1 Zn dxy 189 -0.035156 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.935873D+01
MO Center= 1.7D-02, 1.6D-01, -2.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.103458 1 Zn gxxxz 99 -3.176192 1 Zn gxzzz
97 -2.736324 1 Zn gxyyz 107 -2.253048 1 Zn gxxxz
114 1.716077 1 Zn gxzzz 112 1.476575 1 Zn gxyyz
94 -0.078259 1 Zn gxxyz 109 0.042740 1 Zn gxxyz
38 -0.037178 1 Zn dxz 190 -0.035146 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941120D+01
MO Center= 1.7D-02, 1.6D-01, 3.8D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.894583 1 Zn gxxzz 93 3.822171 1 Zn gxxyy
110 -2.182121 1 Zn gxxzz 108 -2.142544 1 Zn gxxyy
90 -1.324112 1 Zn gxxxx 102 -0.990211 1 Zn gyyzz
105 0.755326 1 Zn gxxxx 104 -0.502121 1 Zn gzzzz
48 0.497082 1 Zn dxx 100 -0.489938 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488807D+01
MO Center= 1.7D-02, 1.6D-01, 1.0D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073220 1 Zn py 71 -4.078350 1 Zn fxxy
76 -4.082899 1 Zn fyyy 78 -4.082927 1 Zn fyzz
61 -3.744928 1 Zn fxxy 66 -3.743198 1 Zn fyyy
68 -3.743200 1 Zn fyzz 22 2.948150 1 Zn py
10 1.761054 1 Zn py 16 1.751410 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.488918D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073807 1 Zn pz 72 -4.078747 1 Zn fxxz
77 -4.083296 1 Zn fyyz 79 -4.083281 1 Zn fzzz
62 -3.744958 1 Zn fxxz 67 -3.743246 1 Zn fyyz
69 -3.743263 1 Zn fzzz 23 2.948590 1 Zn pz
11 1.761101 1 Zn pz 17 1.751678 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502878D+01
MO Center= 1.7D-02, 1.6D-01, -1.0D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.260110 1 Zn px 70 -4.233023 1 Zn fxxx
73 -4.185601 1 Zn fxyy 75 -4.185629 1 Zn fxzz
60 -3.752630 1 Zn fxxx 63 -3.768051 1 Zn fxyy
65 -3.768036 1 Zn fxzz 21 3.085200 1 Zn px
15 1.865405 1 Zn px 9 1.775696 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134604D+01
MO Center= 1.7D-02, 1.6D-01, -3.4D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.357708 1 Zn dyy 47 -11.232730 1 Zn dzz
33 -8.642030 1 Zn dyy 35 8.541996 1 Zn dzz
95 -7.333787 1 Zn gxxzz 100 7.337605 1 Zn gyyyy
93 7.259045 1 Zn gxxyy 104 -7.255340 1 Zn gzzzz
110 -5.425203 1 Zn gxxzz 115 5.430806 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134605D+01
MO Center= 1.7D-02, 1.6D-01, 4.5D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591453 1 Zn dyz 34 -17.184798 1 Zn dyz
94 14.593488 1 Zn gxxyz 101 14.593580 1 Zn gyyyz
103 14.593622 1 Zn gyzzz 109 10.798957 1 Zn gxxyz
116 10.798885 1 Zn gyyyz 118 10.798852 1 Zn gyzzz
40 -9.562489 1 Zn dyz 52 0.297472 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136482D+01
MO Center= 1.7D-02, 1.6D-01, 1.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581900 1 Zn dxy 31 -17.237839 1 Zn dxy
91 14.593014 1 Zn gxxxy 96 14.595890 1 Zn gxyyy
98 14.595963 1 Zn gxyzz 106 10.828392 1 Zn gxxxy
111 10.824424 1 Zn gxyyy 113 10.824370 1 Zn gxyzz
37 -9.516010 1 Zn dxy 49 0.348045 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136510D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582579 1 Zn dxz 32 -17.238277 1 Zn dxz
92 14.593470 1 Zn gxxxz 97 14.596317 1 Zn gxyyz
99 14.596390 1 Zn gxzzz 107 10.828645 1 Zn gxxxz
112 10.824697 1 Zn gxyyz 114 10.824643 1 Zn gxzzz
38 -9.516369 1 Zn dxz 50 0.348023 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140532D+01
MO Center= 1.7D-02, 1.6D-01, 2.9D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027416 1 Zn dxx 30 -10.009847 1 Zn dxx
102 -8.469331 1 Zn gyyzz 90 8.406431 1 Zn gxxxx
47 -6.610341 1 Zn dzz 45 -6.395920 1 Zn dyy
117 -6.347138 1 Zn gyyzz 105 6.268381 1 Zn gxxxx
36 -5.434359 1 Zn dxx 35 5.133169 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674055D+01
MO Center= 1.7D-02, 1.6D-01, 5.4D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978154 1 Zn gxxyy 110 27.979248 1 Zn gxxzz
117 27.972907 1 Zn gyyzz 30 -21.148310 1 Zn dxx
33 -21.147934 1 Zn dyy 35 -21.149665 1 Zn dzz
93 20.627904 1 Zn gxxyy 95 20.629360 1 Zn gxxzz
102 20.624419 1 Zn gyyzz 6 17.223491 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430590D+01
MO Center= 1.7D-02, 1.6D-01, 7.0D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955931 1 Zn s 30 -26.473391 1 Zn dxx
33 -26.404136 1 Zn dyy 35 -26.404159 1 Zn dzz
108 25.679424 1 Zn gxxyy 110 25.679461 1 Zn gxxzz
117 25.652124 1 Zn gyyzz 3 20.813643 1 Zn s
6 20.207232 1 Zn s 5 -15.779206 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942635D+02
MO Center= -1.5D+00, 1.7D-01, 7.1D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.773446 2 S s 122 -1.580790 2 S s
120 -1.413279 2 S s 124 1.063065 2 S s
125 0.856049 2 S s 158 -0.809571 3 S s
123 0.778660 2 S s 159 0.720654 3 S s
157 0.645281 3 S s 145 -0.535120 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943405D+02
MO Center= 1.4D+00, 1.5D-01, 7.8D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.773840 3 S s 159 -1.582879 3 S s
157 -1.413354 3 S s 162 1.071017 3 S s
161 1.050196 3 S s 121 0.810189 2 S s
160 0.768171 3 S s 122 -0.723925 2 S s
120 -0.645415 2 S s 125 0.639366 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475183D+02
MO Center= 1.7D-02, 1.6D-01, -5.6D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913724D+01
MO Center= -2.2D+00, 1.7D-01, 1.4D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654159 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910725D+01
MO Center= 2.2D+00, 1.5D-01, 3.3D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654163 3 S s 157 0.410920 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246544D+01
MO Center= 1.7D-02, 1.6D-01, -2.0D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986481 1 Zn s 3 -0.045022 1 Zn s
4 0.033533 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744350D+01
MO Center= 1.7D-02, 1.6D-01, 2.4D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998881 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744273D+01
MO Center= 1.7D-02, 1.6D-01, -2.3D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998887 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744119D+01
MO Center= 1.7D-02, 1.6D-01, 2.0D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998855 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.218492D+00
MO Center= -2.2D+00, 1.7D-01, 3.9D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590850 2 S s 122 0.520974 2 S s
121 -0.320536 2 S s 120 -0.119600 2 S s
124 0.026668 2 S s
Vector 9 Occ=1.000000D+00 E=-8.188494D+00
MO Center= 2.2D+00, 1.5D-01, 6.4D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589596 3 S s 159 0.521817 3 S s
158 -0.320638 3 S s 157 -0.119630 3 S s
161 0.026834 3 S s
Vector 10 Occ=1.000000D+00 E=-6.176651D+00
MO Center= -2.2D+00, 1.7D-01, 5.6D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707345 2 S px 126 0.378183 2 S px
136 0.060152 2 S px
Vector 11 Occ=1.000000D+00 E=-6.175333D+00
MO Center= -2.2D+00, 1.7D-01, -8.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.708018 2 S py 127 0.377471 2 S py
137 0.059291 2 S py
Vector 12 Occ=1.000000D+00 E=-6.173871D+00
MO Center= -2.2D+00, 1.7D-01, 3.5D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707911 2 S pz 128 0.377809 2 S pz
138 0.058913 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.159035D+00
MO Center= 2.2D+00, 1.5D-01, -6.9D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707005 3 S py 164 0.378306 3 S py
174 0.059795 3 S py
Vector 14 Occ=1.000000D+00 E=-6.145995D+00
MO Center= 2.2D+00, 1.5D-01, -1.4D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707098 3 S px 163 0.378275 3 S px
173 0.060480 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141293D+00
MO Center= 2.2D+00, 1.5D-01, 2.1D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707593 3 S pz 165 0.378178 3 S pz
175 0.058827 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.098650D+00
MO Center= 1.6D-02, 1.6D-01, -3.8D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621995 1 Zn s 4 0.314986 1 Zn s
5 -0.145996 1 Zn s 30 0.145821 1 Zn dxx
33 0.146255 1 Zn dyy 35 0.145721 1 Zn dzz
6 0.087475 1 Zn s 48 0.069401 1 Zn dxx
51 0.069083 1 Zn dyy 53 0.069096 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.490916D+00
MO Center= 1.7D-02, 1.6D-01, 3.2D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984682 1 Zn py 19 -0.026564 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.488860D+00
MO Center= 1.7D-02, 1.6D-01, -3.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984794 1 Zn pz 20 -0.026582 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.487135D+00
MO Center= 1.7D-02, 1.6D-01, -6.9D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985570 1 Zn px 18 -0.028057 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.250010D-01
MO Center= 1.5D+00, 1.5D-01, 2.4D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638140 3 S s 160 -0.328547 3 S s
162 0.275960 3 S s 30 0.225911 1 Zn dxx
159 -0.202840 3 S s 124 0.192882 2 S s
35 -0.105459 1 Zn dzz 33 -0.104382 1 Zn dyy
123 -0.101425 2 S s 125 0.098801 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951695D-01
MO Center= -1.5D+00, 1.7D-01, 8.2D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632133 2 S s 123 -0.326910 2 S s
125 0.281964 2 S s 161 -0.252757 3 S s
122 -0.208596 2 S s 160 0.127670 3 S s
30 0.124203 1 Zn dxx 121 0.095914 2 S s
162 -0.089971 3 S s 159 0.079360 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703140D-01
MO Center= 2.4D-02, 1.6D-01, -4.7D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631756 1 Zn dxy 49 0.226221 1 Zn dxy
177 0.043112 3 S py 43 0.033912 1 Zn dxy
140 -0.025686 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684891D-01
MO Center= 1.6D-02, 1.6D-01, 4.5D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.869010 1 Zn dyy 35 -0.782435 1 Zn dzz
51 0.109374 1 Zn dyy 53 -0.095386 1 Zn dzz
30 -0.082044 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684336D-01
MO Center= 1.7D-02, 1.6D-01, -2.3D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658625 1 Zn dyz 52 0.205658 1 Zn dyz
46 0.035562 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665207D-01
MO Center= 1.7D-02, 1.6D-01, 4.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632939 1 Zn dxz 50 0.226947 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033178 3 S pz
141 -0.030381 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620883D-01
MO Center= -1.0D-02, 1.6D-01, -2.3D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875899 1 Zn dxx 35 -0.533366 1 Zn dzz
33 -0.379217 1 Zn dyy 124 -0.176158 2 S s
161 -0.163045 3 S s 48 0.106007 1 Zn dxx
123 0.086160 2 S s 53 -0.082393 1 Zn dzz
160 0.077832 3 S s 176 -0.065603 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738918D-01
MO Center= -3.1D-01, 1.6D-01, 2.3D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356538 1 Zn s 139 -0.321796 2 S px
176 0.261982 3 S px 3 0.176593 1 Zn s
125 0.170682 2 S s 136 -0.170002 2 S px
35 -0.158893 1 Zn dzz 162 0.157090 3 S s
33 -0.151745 1 Zn dyy 173 0.135189 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294872D-01
MO Center= 2.7D-01, 1.6D-01, 2.2D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418586 3 S px 139 0.366381 2 S px
173 0.209285 3 S px 136 0.190255 2 S px
142 0.152846 2 S px 179 0.149210 3 S px
166 -0.144680 3 S px 15 -0.129541 1 Zn px
162 0.130166 3 S s 129 -0.129169 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269573D-01
MO Center= 2.0D+00, 1.5D-01, -2.6D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616233 3 S py 174 0.296492 3 S py
180 0.262526 3 S py 167 -0.203057 3 S py
31 -0.186325 1 Zn dxy 164 -0.106845 3 S py
171 -0.079783 3 S py 189 -0.058830 3 S dxy
16 0.051407 1 Zn py 19 0.046275 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669045D-01
MO Center= 5.1D-01, 1.6D-01, 6.9D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452154 3 S pz 141 0.337850 2 S pz
181 0.242417 3 S pz 175 0.218121 3 S pz
144 0.198126 2 S pz 138 0.164420 2 S pz
168 -0.150810 3 S pz 131 -0.113644 2 S pz
17 0.095805 1 Zn pz 20 0.084878 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248452D-01
MO Center= -5.4D-01, 1.6D-01, 2.6D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466576 2 S pz 178 -0.369399 3 S pz
32 0.256730 1 Zn dxz 144 0.255641 2 S pz
138 0.227906 2 S pz 181 -0.184005 3 S pz
175 -0.179068 3 S pz 131 -0.156337 2 S pz
168 0.122877 3 S pz 128 -0.082928 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099676D-01
MO Center= -2.0D+00, 1.7D-01, -4.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563806 2 S py 143 0.334592 2 S py
137 0.274035 2 S py 130 -0.189683 2 S py
31 0.185365 1 Zn dxy 127 -0.100703 2 S py
134 -0.085188 2 S py 16 0.069030 1 Zn py
177 -0.067201 3 S py 19 0.060595 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593773D-01
MO Center= -4.3D-02, 1.5D-01, -2.5D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484384 1 Zn s 7 -0.363374 1 Zn s
139 0.325986 2 S px 176 -0.320481 3 S px
30 -0.290665 1 Zn dxx 142 0.240273 2 S px
124 0.214013 2 S s 179 -0.206916 3 S px
161 0.203263 3 S s 136 0.157913 2 S px
Vector 34 Occ=0.000000D+00 E=-2.116015D-01
MO Center= -4.2D-02, 1.6D-01, 2.0D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587088 1 Zn py 16 0.397320 1 Zn py
19 0.332837 1 Zn py 140 -0.212629 2 S py
143 -0.206578 2 S py 177 -0.186908 3 S py
180 -0.163466 3 S py 189 -0.145512 3 S dxy
152 0.126858 2 S dxy 137 -0.099820 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055854D-01
MO Center= -3.2D-02, 1.6D-01, -1.8D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601090 1 Zn pz 17 0.392493 1 Zn pz
20 0.329118 1 Zn pz 144 -0.212669 2 S pz
141 -0.208925 2 S pz 178 -0.207802 3 S pz
181 -0.188411 3 S pz 153 0.133881 2 S dxz
190 -0.122439 3 S dxz 138 -0.098354 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264807D-01
MO Center= -8.7D-01, 1.6D-01, -1.2D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096740 2 S s 7 -0.976739 1 Zn s
8 0.889263 1 Zn s 4 0.605375 1 Zn s
169 0.563443 3 S s 133 0.348547 2 S px
142 0.291980 2 S px 5 0.236056 1 Zn s
179 -0.237062 3 S px 170 -0.230273 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164402D-01
MO Center= 5.0D-01, 1.5D-01, -1.5D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572318 1 Zn px 169 0.565811 3 S s
162 -0.347332 3 S s 125 0.270588 2 S s
132 -0.255996 2 S s 8 0.246583 1 Zn s
161 -0.244439 3 S s 24 0.236951 1 Zn px
124 0.216313 2 S s 7 -0.210810 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917634D-02
MO Center= -1.5D-01, 1.6D-01, -1.1D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828796 1 Zn py 134 0.370886 2 S py
25 -0.303093 1 Zn py 171 0.253442 3 S py
16 -0.194319 1 Zn py 19 -0.160891 1 Zn py
189 0.121844 3 S dxy 152 -0.109201 2 S dxy
140 -0.102447 2 S py 177 -0.083798 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850216D-02
MO Center= -4.4D-01, 1.6D-01, 2.2D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841950 1 Zn pz 135 0.422124 2 S pz
26 -0.308752 1 Zn pz 17 -0.191402 1 Zn pz
172 0.186063 3 S pz 20 -0.158664 1 Zn pz
153 -0.118323 2 S dxz 141 -0.106180 2 S pz
190 0.095823 3 S dxz 178 -0.072288 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.145970D-02
MO Center= -9.7D-01, 1.6D-01, -2.3D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.590744 2 S px 132 0.960603 2 S s
169 -0.918949 3 S s 24 0.753521 1 Zn px
170 -0.608552 3 S px 179 0.444097 3 S px
7 0.403303 1 Zn s 8 -0.380663 1 Zn s
59 -0.372740 1 Zn dzz 57 -0.348123 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813098D-02
MO Center= 5.5D-02, 1.6D-01, -1.6D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216613 2 S py 171 -1.096118 3 S py
143 -0.375231 2 S py 180 0.283657 3 S py
55 0.199332 1 Zn dxy 140 -0.156845 2 S py
177 0.144522 3 S py 189 -0.102117 3 S dxy
137 -0.088106 2 S py 174 0.081828 3 S py
Vector 42 Occ=0.000000D+00 E=-5.607741D-02
MO Center= 1.0D-01, 1.6D-01, 6.2D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.300968 2 S pz 172 -1.039385 3 S pz
144 -0.398552 2 S pz 181 0.321866 3 S pz
29 -0.220414 1 Zn pz 56 0.185702 1 Zn dxz
141 -0.153068 2 S pz 178 0.141033 3 S pz
138 -0.088547 2 S pz 190 -0.082790 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.507425D-02
MO Center= 1.1D+00, 1.6D-01, -4.4D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.326875 2 S s 169 -5.180265 3 S s
24 4.403825 1 Zn px 170 2.492270 3 S px
133 2.105278 2 S px 142 0.641335 2 S px
27 0.499604 1 Zn px 179 0.423909 3 S px
15 0.365476 1 Zn px 59 0.208911 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984299D-02
MO Center= 5.1D-02, 1.6D-01, 2.3D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697298 1 Zn dyz 192 0.260749 3 S dyz
155 0.216199 2 S dyz 52 -0.164290 1 Zn dyz
40 -0.146312 1 Zn dyz 34 -0.121620 1 Zn dyz
186 0.066103 3 S dyz 149 0.054403 2 S dyz
116 -0.053988 1 Zn gyyyz 118 -0.054020 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947125D-02
MO Center= 5.2D-02, 1.6D-01, 1.7D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.174780 2 S s 59 -0.985850 1 Zn dzz
7 0.913477 1 Zn s 24 0.696143 1 Zn px
8 -0.681674 1 Zn s 57 0.659076 1 Zn dyy
169 -0.601512 3 S s 170 0.518325 3 S px
54 -0.295449 1 Zn dxx 133 0.235525 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314854D-02
MO Center= -3.8D-01, 1.5D-01, -2.6D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129541 1 Zn s 8 -3.532207 1 Zn s
54 -1.616917 1 Zn dxx 132 1.594420 2 S s
169 1.421336 3 S s 57 -1.249071 1 Zn dyy
59 -0.915349 1 Zn dzz 142 0.794624 2 S px
179 -0.727937 3 S px 133 -0.565252 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944897D-02
MO Center= 7.4D-02, 1.6D-01, 4.6D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.830086 3 S py 134 1.783060 2 S py
28 -1.641923 1 Zn py 25 -0.557706 1 Zn py
180 -0.497870 3 S py 143 -0.493685 2 S py
189 0.126837 3 S dxy 177 -0.116973 3 S py
152 -0.115732 2 S dxy 140 -0.113428 2 S py
Vector 48 Occ=0.000000D+00 E=-1.899867D-02
MO Center= 3.7D-01, 1.6D-01, 3.1D-07, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366524 1 Zn px 169 -2.354291 3 S s
132 2.037653 2 S s 125 -0.985736 2 S s
162 0.787243 3 S s 170 -0.612975 3 S px
7 -0.523112 1 Zn s 133 -0.391243 2 S px
8 0.363341 1 Zn s 179 0.265104 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794136D-02
MO Center= 2.6D-01, 1.5D-01, -6.7D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979420 3 S pz 135 1.692836 2 S pz
29 -1.634052 1 Zn pz 181 -0.619043 3 S pz
26 -0.556897 1 Zn pz 144 -0.437899 2 S pz
178 -0.122477 3 S pz 153 -0.120534 2 S dxz
190 0.107080 3 S dxz 141 -0.102603 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.294067D-04
MO Center= 3.6D-02, 1.5D-01, -3.4D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317278 1 Zn dxy 180 -0.866063 3 S py
143 0.852978 2 S py 189 -0.425954 3 S dxy
152 -0.367463 2 S dxy 171 0.338129 3 S py
134 -0.289921 2 S py 31 -0.201878 1 Zn dxy
183 -0.145232 3 S dxy 146 -0.129417 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.882765D-03
MO Center= 3.0D-02, 1.6D-01, 4.6D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367850 1 Zn dxz 181 -0.888703 3 S pz
144 0.879716 2 S pz 153 -0.396673 2 S dxz
135 -0.379473 2 S pz 190 -0.364959 3 S dxz
172 0.245281 3 S pz 32 -0.195697 1 Zn dxz
147 -0.136247 2 S dxz 184 -0.131655 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.193087D-02
MO Center= -2.0D-01, 1.4D-01, -1.5D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.534139 1 Zn s 169 -9.324043 3 S s
132 -7.776971 2 S s 133 -3.971174 2 S px
170 3.785408 3 S px 8 -1.729910 1 Zn s
59 -1.021395 1 Zn dzz 57 -0.997856 1 Zn dyy
179 0.647767 3 S px 24 0.553084 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.850624D-02
MO Center= 3.5D-01, 1.6D-01, -8.3D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.112283 2 S s 24 5.900360 1 Zn px
169 -4.581507 3 S s 7 -3.333700 1 Zn s
142 1.909473 2 S px 179 1.798131 3 S px
27 1.500888 1 Zn px 162 -1.042027 3 S s
125 1.025264 2 S s 15 1.010688 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.640223D-02
MO Center= 4.7D-02, 1.7D-01, 7.1D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679668 1 Zn py 16 -0.906768 1 Zn py
19 -0.739114 1 Zn py 134 -0.702373 2 S py
171 -0.698732 3 S py 28 -0.625588 1 Zn py
13 -0.303394 1 Zn py 88 0.276548 1 Zn fyzz
86 0.274433 1 Zn fyyy 81 0.233403 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.843491D-02
MO Center= 3.1D-02, 1.6D-01, -6.0D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680150 1 Zn pz 17 -0.912872 1 Zn pz
20 -0.744112 1 Zn pz 172 -0.721839 3 S pz
135 -0.690671 2 S pz 29 -0.620588 1 Zn pz
14 -0.304985 1 Zn pz 89 0.277302 1 Zn fzzz
87 0.275185 1 Zn fyyz 82 0.236150 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.752658D-02
MO Center= -7.1D-01, 1.6D-01, -1.9D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.236462 1 Zn px 169 -15.849354 3 S s
132 14.412662 2 S s 133 5.394806 2 S px
170 5.263975 3 S px 7 2.386305 1 Zn s
18 -0.971979 1 Zn px 179 0.759312 3 S px
27 0.733385 1 Zn px 162 -0.728907 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758989D-02
MO Center= 7.8D-01, 1.6D-01, -2.8D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.683350 3 S s 7 3.659002 1 Zn s
24 -3.286197 1 Zn px 170 -2.727374 3 S px
162 -2.631776 3 S s 125 -2.594655 2 S s
59 -2.532730 1 Zn dzz 132 -2.532921 2 S s
57 -2.478881 1 Zn dyy 142 -2.310820 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679804D-01
MO Center= 5.7D-01, 1.6D-01, 1.7D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323133 3 S py 171 -1.899316 3 S py
143 -1.755012 2 S py 134 1.278545 2 S py
177 -0.711168 3 S py 140 0.593969 2 S py
189 0.248787 3 S dxy 49 -0.163189 1 Zn dxy
28 0.143886 1 Zn py 174 -0.110960 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747876D-01
MO Center= -7.7D-01, 1.6D-01, -2.7D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.421030 2 S pz 135 -1.951335 2 S pz
181 -1.644550 3 S pz 172 1.175703 3 S pz
141 -0.776109 2 S pz 178 0.550248 3 S pz
153 -0.231862 2 S dxz 29 0.179775 1 Zn pz
50 0.164997 1 Zn dxz 138 -0.115385 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761461D-01
MO Center= -1.7D-01, 1.6D-01, 2.6D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.889994 1 Zn s 54 -7.413151 1 Zn dxx
59 -3.618356 1 Zn dzz 57 -3.539891 1 Zn dyy
142 3.499045 2 S px 179 -3.078073 3 S px
8 -2.830858 1 Zn s 162 2.782267 3 S s
125 2.698772 2 S s 132 2.522983 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775234D-01
MO Center= 8.0D-01, 1.5D-01, -2.7D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291247 3 S dyz 155 -0.842452 2 S dyz
186 0.285790 3 S dyz 58 -0.205885 1 Zn dyz
149 -0.182011 2 S dyz 84 0.161469 1 Zn fxyz
52 0.025939 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795823D-01
MO Center= 5.6D-01, 1.6D-01, 4.4D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.086657 1 Zn s 54 -2.950650 1 Zn dxx
57 -1.829470 1 Zn dyy 59 -1.651885 1 Zn dzz
142 1.316740 2 S px 8 -1.214812 1 Zn s
162 0.928121 3 S s 125 0.918659 2 S s
179 -0.808336 3 S px 133 -0.696591 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933257D-01
MO Center= -5.8D-01, 1.6D-01, -3.7D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280174 2 S py 134 2.208510 2 S py
171 1.774064 3 S py 180 -1.626118 3 S py
28 -0.914446 1 Zn py 140 0.666065 2 S py
152 0.614958 2 S dxy 189 -0.598426 3 S dxy
177 0.449617 3 S py 25 -0.231522 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.025049D-01
MO Center= 7.2D-01, 1.6D-01, 2.2D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393530 3 S pz 172 2.295639 3 S pz
135 1.712975 2 S pz 144 -1.611212 2 S pz
29 -0.909918 1 Zn pz 178 0.694133 3 S pz
190 -0.582485 3 S dxz 153 0.552850 2 S dxz
141 0.462346 2 S pz 26 -0.232527 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262666D-01
MO Center= -8.6D-01, 1.6D-01, 7.7D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293702 2 S dyz 192 0.832077 3 S dyz
58 -0.724161 1 Zn dyz 149 0.289748 2 S dyz
186 0.190877 3 S dyz 52 0.071547 1 Zn dyz
40 0.052567 1 Zn dyz 84 -0.031719 1 Zn fxyz
109 0.027640 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271223D-01
MO Center= -8.3D-01, 1.6D-01, -1.2D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.129786 3 S s 7 -0.852752 1 Zn s
24 -0.780703 1 Zn px 156 0.645747 2 S dzz
154 -0.639294 2 S dyy 57 0.519072 1 Zn dyy
132 -0.464931 2 S s 179 -0.446486 3 S px
191 -0.420436 3 S dyy 193 0.409749 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409422D-01
MO Center= 4.4D-01, 1.5D-01, 1.1D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.562002 1 Zn px 169 -14.174898 3 S s
132 12.309802 2 S s 179 4.247432 3 S px
142 3.515371 2 S px 162 -1.771201 3 S s
27 1.673234 1 Zn px 170 1.531800 3 S px
133 1.339133 2 S px 125 1.031858 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621314D-01
MO Center= 5.9D-02, 1.6D-01, -1.2D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.594860 3 S py 143 1.430271 2 S py
171 -1.220650 3 S py 134 -1.151966 2 S py
189 -0.935008 3 S dxy 152 0.880066 2 S dxy
16 -0.477589 1 Zn py 28 0.449139 1 Zn py
140 -0.421577 2 S py 177 -0.412786 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745180D-01
MO Center= -1.2D-01, 1.6D-01, 2.9D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469097 2 S pz 181 1.359409 3 S pz
172 -1.096071 3 S pz 135 -1.081418 2 S pz
153 1.000646 2 S dxz 190 -0.870955 3 S dxz
17 -0.467480 1 Zn pz 178 -0.410184 3 S pz
29 0.406930 1 Zn pz 141 -0.383962 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864804D-01
MO Center= -2.9D-01, 1.6D-01, -1.6D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.451148 1 Zn s 169 -8.631106 3 S s
132 -6.330761 2 S s 170 3.526050 3 S px
125 3.415036 2 S s 59 -2.742117 1 Zn dzz
57 -2.716293 1 Zn dyy 133 -2.465084 2 S px
24 2.008533 1 Zn px 124 -1.288919 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016045D-01
MO Center= 2.3D-01, 1.5D-01, -1.7D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.210092 1 Zn px 132 7.541478 2 S s
162 -6.483083 3 S s 125 5.985075 2 S s
169 -4.621070 3 S s 7 -3.773637 1 Zn s
133 2.726919 2 S px 161 1.927875 3 S s
124 -1.547931 2 S s 188 1.536747 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682105D-01
MO Center= -9.8D-02, 1.6D-01, 3.1D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699222 1 Zn dxy 180 -1.672619 3 S py
143 1.627611 2 S py 49 -1.256706 1 Zn dxy
152 1.015411 2 S dxy 189 0.916287 3 S dxy
31 0.577220 1 Zn dxy 171 0.526496 3 S py
134 -0.519499 2 S py 37 -0.340865 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778728D-01
MO Center= 1.9D-01, 1.6D-01, -2.8D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680120 1 Zn dxz 181 -1.724025 3 S pz
144 1.532162 2 S pz 50 -1.296944 1 Zn dxz
190 1.020410 3 S dxz 153 0.901723 2 S dxz
32 0.599139 1 Zn dxz 172 0.557990 3 S pz
135 -0.463779 2 S pz 38 -0.347057 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.965974D-01
MO Center= 1.7D-02, 1.6D-01, -5.0D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.781328 1 Zn dxx 4 2.594008 1 Zn s
5 2.493904 1 Zn s 169 -2.037363 3 S s
59 1.805270 1 Zn dzz 57 1.792596 1 Zn dyy
132 -1.639647 2 S s 170 1.240899 3 S px
133 -1.069746 2 S px 162 -0.906641 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002361D-01
MO Center= 1.6D-02, 1.6D-01, 9.9D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710174 1 Zn dyz 58 -1.551069 1 Zn dyz
34 -1.364296 1 Zn dyz 40 0.659602 1 Zn dyz
109 0.275797 1 Zn gxxyz 116 0.275307 1 Zn gyyyz
118 0.274987 1 Zn gyzzz 46 -0.218782 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.003639D-01
MO Center= 1.6D-02, 1.6D-01, -2.0D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.367470 1 Zn dyy 53 -1.342274 1 Zn dzz
57 -0.828306 1 Zn dyy 59 0.722930 1 Zn dzz
35 0.701952 1 Zn dzz 33 -0.661988 1 Zn dyy
41 -0.340917 1 Zn dzz 39 0.318511 1 Zn dyy
162 -0.196958 3 S s 108 0.144559 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.435536D-01
MO Center= -4.3D-01, 1.6D-01, -1.1D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.537346 2 S s 162 12.608051 3 S s
54 -7.966620 1 Zn dxx 4 6.784158 1 Zn s
5 5.358230 1 Zn s 142 4.369239 2 S px
179 -3.638397 3 S px 59 2.701688 1 Zn dzz
124 -2.711731 2 S s 57 2.685056 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.639876D-01
MO Center= 3.6D-01, 1.5D-01, -4.4D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.043595 3 S s 125 -4.567267 2 S s
179 -3.311949 3 S px 15 -3.070132 1 Zn px
142 -2.563345 2 S px 18 -2.371318 1 Zn px
24 -1.880166 1 Zn px 4 1.720866 1 Zn s
161 -1.701024 3 S s 5 1.631783 1 Zn s
Vector 79 Occ=0.000000D+00 E= 6.054672D-01
MO Center= 9.1D-03, 1.6D-01, 3.2D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792116 1 Zn dxy 31 -1.293942 1 Zn dxy
55 -1.225563 1 Zn dxy 189 0.748129 3 S dxy
152 0.710065 2 S dxy 37 0.622412 1 Zn dxy
111 0.260692 1 Zn gxyyy 113 0.260258 1 Zn gxyzz
106 0.249727 1 Zn gxxxy 171 0.240301 3 S py
Vector 80 Occ=0.000000D+00 E= 6.138988D-01
MO Center= 4.5D-02, 1.6D-01, -2.7D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.770389 1 Zn dxz 32 -1.280240 1 Zn dxz
56 -1.179993 1 Zn dxz 190 0.788818 3 S dxz
153 0.704172 2 S dxz 38 0.613699 1 Zn dxz
112 0.257758 1 Zn gxyyz 114 0.257321 1 Zn gxzzz
107 0.246256 1 Zn gxxxz 172 0.240809 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.248174D-01
MO Center= 1.2D-01, 1.6D-01, -1.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.692821 1 Zn s 54 -12.592235 1 Zn dxx
162 8.972183 3 S s 5 -8.256789 1 Zn s
57 -7.642471 1 Zn dyy 59 -7.642269 1 Zn dzz
125 7.574893 2 S s 4 -6.420027 1 Zn s
3 -3.304933 1 Zn s 179 -3.310363 3 S px
Vector 82 Occ=0.000000D+00 E= 7.502157D-01
MO Center= 1.5D-02, 1.6D-01, -1.1D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.569252 1 Zn fxxy 16 1.553209 1 Zn py
25 -1.392622 1 Zn py 86 -1.386261 1 Zn fyyy
88 -1.382579 1 Zn fyzz 19 0.972819 1 Zn py
13 0.877982 1 Zn py 171 0.380912 3 S py
134 0.366708 2 S py 22 -0.353469 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.538740D-01
MO Center= 1.5D-02, 1.6D-01, 1.0D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.569248 1 Zn fxxz 17 1.552913 1 Zn pz
26 -1.390593 1 Zn pz 87 -1.388092 1 Zn fyyz
89 -1.383809 1 Zn fzzz 20 0.972287 1 Zn pz
14 0.877828 1 Zn pz 172 0.382792 3 S pz
135 0.365649 2 S pz 23 -0.353457 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.124655D-01
MO Center= 4.0D-02, 1.6D-01, -1.2D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.532362 1 Zn px 169 -7.121466 3 S s
132 6.283037 2 S s 170 2.182117 3 S px
15 -1.973681 1 Zn px 133 1.856915 2 S px
80 1.698849 1 Zn fxxx 83 1.667923 1 Zn fxyy
85 1.669692 1 Zn fxzz 125 1.620205 2 S s
Vector 85 Occ=0.000000D+00 E= 9.812080D-01
MO Center= 2.5D-02, 1.6D-01, -2.5D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.926785 1 Zn s 5 4.362834 1 Zn s
54 3.503264 1 Zn dxx 132 -2.810924 2 S s
7 2.635140 1 Zn s 162 2.503399 3 S s
48 -2.469615 1 Zn dxx 125 2.312262 2 S s
169 -2.149322 3 S s 57 1.886729 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.273465D+00
MO Center= -1.6D-01, 1.6D-01, -3.9D-11, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.539551 2 S s 162 -7.706171 3 S s
24 3.151314 1 Zn px 151 -2.782271 2 S dxx
154 -2.784784 2 S dyy 156 -2.784500 2 S dzz
191 2.586398 3 S dyy 188 2.565796 3 S dxx
193 2.570122 3 S dzz 123 -1.137899 2 S s
Vector 87 Occ=0.000000D+00 E= 1.349201D+00
MO Center= 2.4D-01, 1.6D-01, 1.3D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.400580 1 Zn fxxy 180 -1.106607 3 S py
177 1.086734 3 S py 174 -1.001606 3 S py
143 -0.910705 2 S py 140 0.877581 2 S py
137 -0.814653 2 S py 171 0.767368 3 S py
134 0.660893 2 S py 86 -0.549978 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.361505D+00
MO Center= -1.5D-01, 1.6D-01, -1.3D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.446997 1 Zn fxxz 141 1.042412 2 S pz
144 -1.038543 2 S pz 138 -0.961570 2 S pz
181 -0.924351 3 S pz 178 0.866317 3 S pz
175 -0.817381 3 S pz 135 0.726104 2 S pz
172 0.663418 3 S pz 87 -0.596604 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.374642D+00
MO Center= 2.3D-02, 1.6D-01, 4.1D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.956522 1 Zn fxyz 74 -0.275110 1 Zn fxyz
186 -0.235140 3 S dyz 149 0.220511 2 S dyz
64 0.108761 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.374685D+00
MO Center= 2.3D-02, 1.6D-01, -6.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.988525 1 Zn fxyy 85 -1.967493 1 Zn fxzz
125 -0.237169 2 S s 7 -0.146769 1 Zn s
162 -0.142665 3 S s 73 -0.137375 1 Zn fxyy
75 0.137668 1 Zn fxzz 54 0.131786 1 Zn dxx
148 0.121976 2 S dyy 187 0.120692 3 S dzz
Vector 91 Occ=0.000000D+00 E= 1.382927D+00
MO Center= 1.7D-02, 1.6D-01, 1.3D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.460339 1 Zn fyzz 86 -0.820627 1 Zn fyyy
78 -0.166866 1 Zn fyzz 19 0.073769 1 Zn py
16 -0.069556 1 Zn py 68 0.067895 1 Zn fyzz
76 0.055328 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.382929D+00
MO Center= 1.7D-02, 1.6D-01, 1.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.443938 1 Zn fyyz 89 -0.836719 1 Zn fzzz
77 -0.167810 1 Zn fyyz 20 0.079015 1 Zn pz
67 0.067498 1 Zn fyyz 17 -0.063312 1 Zn pz
79 0.054363 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.436009D+00
MO Center= 7.8D-02, 1.6D-01, -5.9D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.662428 3 S s 125 12.673489 2 S s
7 6.876749 1 Zn s 54 -6.457603 1 Zn dxx
188 -3.805768 3 S dxx 151 -3.525319 2 S dxx
191 -3.268830 3 S dyy 193 -3.245394 3 S dzz
154 -3.018215 2 S dyy 156 -3.017106 2 S dzz
Vector 94 Occ=0.000000D+00 E= 1.448285D+00
MO Center= -1.5D-01, 1.6D-01, 8.8D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.461996 2 S py 177 -1.394341 3 S py
137 -1.307745 2 S py 174 1.224423 3 S py
143 -1.192826 2 S py 180 1.121609 3 S py
134 0.650809 2 S py 171 -0.597166 3 S py
49 0.432686 1 Zn dxy 55 -0.365959 1 Zn dxy
Vector 95 Occ=0.000000D+00 E= 1.465803D+00
MO Center= -3.3D-02, 1.6D-01, 2.9D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.434315 2 S pz 178 -1.412128 3 S pz
138 -1.269795 2 S pz 175 1.262237 3 S pz
144 -1.147879 2 S pz 181 1.153326 3 S pz
172 -0.622461 3 S pz 135 0.616996 2 S pz
50 0.421749 1 Zn dxz 56 -0.365802 1 Zn dxz
Vector 96 Occ=0.000000D+00 E= 1.554449D+00
MO Center= -1.4D-01, 1.6D-01, -5.6D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.799109 1 Zn s 169 2.212653 3 S s
5 2.141961 1 Zn s 7 -2.032415 1 Zn s
24 -1.915171 1 Zn px 54 1.746879 1 Zn dxx
132 -1.700567 2 S s 142 -1.605358 2 S px
57 1.415699 1 Zn dyy 59 1.413621 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597460D+00
MO Center= 1.2D-01, 1.6D-01, 5.4D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.432740 1 Zn s 5 11.221093 1 Zn s
7 -9.460634 1 Zn s 54 8.750941 1 Zn dxx
57 7.416340 1 Zn dyy 59 7.418421 1 Zn dzz
3 6.960201 1 Zn s 48 5.929687 1 Zn dxx
51 5.165822 1 Zn dyy 53 5.163110 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.598950D+00
MO Center= -9.5D-02, 1.6D-01, -2.8D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.740486 1 Zn fxxy 4 1.454710 1 Zn s
140 -1.128241 2 S py 177 -1.068239 3 S py
5 1.057972 1 Zn s 137 0.928623 2 S py
143 0.928985 2 S py 7 -0.887954 1 Zn s
174 0.858068 3 S py 180 0.861706 3 S py
Vector 99 Occ=0.000000D+00 E= 1.611598D+00
MO Center= 1.8D-01, 1.6D-01, -1.7D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.715677 1 Zn fxxz 178 -1.218376 3 S pz
141 -1.028519 2 S pz 175 0.995340 3 S pz
181 0.974324 3 S pz 144 0.855831 2 S pz
138 0.839817 2 S pz 172 -0.644472 3 S pz
135 -0.573432 2 S pz 89 -0.497762 1 Zn fzzz
Vector 100 Occ=0.000000D+00 E= 1.842281D+00
MO Center= -7.4D-02, 1.6D-01, 5.2D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.090848 1 Zn dxx 48 2.914326 1 Zn dxx
162 -2.498994 3 S s 139 -2.149048 2 S px
176 2.054312 3 S px 4 2.014894 1 Zn s
125 -1.942324 2 S s 3 1.459147 1 Zn s
136 1.137122 2 S px 173 -1.087173 3 S px
Vector 101 Occ=0.000000D+00 E= 1.879964D+00
MO Center= -1.7D+00, 1.7D-01, 9.2D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.795379 2 S dyz 155 -1.139460 2 S dyz
84 -0.677943 1 Zn fxyz 186 -0.617398 3 S dyz
192 0.388898 3 S dyz 58 0.091057 1 Zn dyz
Vector 102 Occ=0.000000D+00 E= 1.880347D+00
MO Center= -1.8D+00, 1.7D-01, 1.9D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.922264 2 S dyy 150 -0.901117 2 S dzz
154 -0.617215 2 S dyy 156 0.540651 2 S dzz
85 0.384038 1 Zn fxzz 83 -0.272378 1 Zn fxyy
185 -0.263213 3 S dyy 187 0.256795 3 S dzz
193 -0.181297 3 S dzz 169 -0.164340 3 S s
Vector 103 Occ=0.000000D+00 E= 1.887261D+00
MO Center= 1.7D+00, 1.5D-01, -1.2D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.803213 3 S dyz 192 -1.157573 3 S dyz
149 0.645544 2 S dyz 155 -0.418155 2 S dyz
84 0.359021 1 Zn fxyz 58 0.188441 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.888570D+00
MO Center= 1.7D+00, 1.5D-01, -6.4D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.911598 3 S dyy 187 -0.880471 3 S dzz
193 0.630209 3 S dzz 169 0.579437 3 S s
191 -0.519853 3 S dyy 24 -0.478950 1 Zn px
48 -0.448412 1 Zn dxx 139 0.444658 2 S px
85 -0.399612 1 Zn fxzz 7 -0.394823 1 Zn s
Vector 105 Occ=0.000000D+00 E= 1.962114D+00
MO Center= 2.6D-01, 1.6D-01, 5.1D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.086378 1 Zn px 169 -4.050226 3 S s
132 3.839665 2 S s 83 2.169943 1 Zn fxyy
125 2.160938 2 S s 85 2.133411 1 Zn fxzz
176 -1.738102 3 S px 15 -1.394703 1 Zn px
18 -1.045741 1 Zn px 142 0.977253 2 S px
Vector 106 Occ=0.000000D+00 E= 2.023229D+00
MO Center= -6.4D-01, 1.6D-01, 5.9D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.479936 2 S dxy 152 -1.239412 2 S dxy
81 1.075522 1 Zn fxxy 183 -1.043854 3 S dxy
189 0.903208 3 S dxy 86 -0.441337 1 Zn fyyy
88 -0.442379 1 Zn fyzz 16 0.248301 1 Zn py
19 0.230978 1 Zn py 177 -0.154856 3 S py
Vector 107 Occ=0.000000D+00 E= 2.029004D+00
MO Center= -1.7D+00, 1.7D-01, -1.1D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.785256 2 S dxz 153 -1.518083 2 S dxz
82 0.946236 1 Zn fxxz 184 -0.446043 3 S dxz
87 -0.387276 1 Zn fyyz 89 -0.388135 1 Zn fzzz
56 -0.367272 1 Zn dxz 190 0.368273 3 S dxz
50 -0.309825 1 Zn dxz 38 -0.279942 1 Zn dxz
Vector 108 Occ=0.000000D+00 E= 2.041319D+00
MO Center= 6.1D-01, 1.6D-01, -2.5D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.547859 3 S dxy 189 -1.392517 3 S dxy
146 1.145393 2 S dxy 152 -1.030070 2 S dxy
37 -0.965863 1 Zn dxy 49 -0.917747 1 Zn dxy
31 0.890276 1 Zn dxy 55 -0.643778 1 Zn dxy
180 0.449876 3 S py 143 -0.406366 2 S py
Vector 109 Occ=0.000000D+00 E= 2.063107D+00
MO Center= 1.7D+00, 1.5D-01, 1.5D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.809085 3 S dxz 190 -1.613709 3 S dxz
38 -1.055811 1 Zn dxz 32 0.958373 1 Zn dxz
50 -0.938229 1 Zn dxz 147 0.556920 2 S dxz
153 -0.542624 2 S dxz 82 -0.513085 1 Zn fxxz
56 -0.507932 1 Zn dxz 181 0.399200 3 S pz
Vector 110 Occ=0.000000D+00 E= 2.084237D+00
MO Center= 1.7D-02, 1.6D-01, 4.3D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.678399 1 Zn dyz 34 -3.924007 1 Zn dyz
52 2.358959 1 Zn dyz 109 1.509842 1 Zn gxxyz
116 1.508783 1 Zn gyyyz 118 1.510170 1 Zn gyzzz
46 -1.369988 1 Zn dyz 58 -0.786677 1 Zn dyz
94 0.212867 1 Zn gxxyz 101 0.213410 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.084281D+00
MO Center= 1.7D-02, 1.6D-01, -7.9D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.347345 1 Zn dyy 41 -2.330976 1 Zn dzz
33 -1.966844 1 Zn dyy 35 1.957113 1 Zn dzz
51 1.176928 1 Zn dyy 53 -1.182091 1 Zn dzz
115 0.757631 1 Zn gyyyy 108 0.753353 1 Zn gxxyy
110 -0.756458 1 Zn gxxzz 119 -0.751809 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.160131D+00
MO Center= 3.9D-02, 1.6D-01, 7.4D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.809923 1 Zn dxy 31 -4.081859 1 Zn dxy
49 2.742775 1 Zn dxy 111 1.541022 1 Zn gxyyy
113 1.542700 1 Zn gxyzz 106 1.530483 1 Zn gxxxy
43 -1.411925 1 Zn dxy 55 -1.354504 1 Zn dxy
180 0.304508 3 S py 143 -0.298830 2 S py
Vector 113 Occ=0.000000D+00 E= 2.165244D+00
MO Center= 6.0D-02, 1.6D-01, -7.2D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.782459 1 Zn dxz 32 -4.057224 1 Zn dxz
50 2.721066 1 Zn dxz 112 1.530075 1 Zn gxyyz
114 1.531752 1 Zn gxzzz 107 1.521362 1 Zn gxxxz
44 -1.403642 1 Zn dxz 56 -1.367256 1 Zn dxz
184 0.320191 3 S dxz 181 0.316308 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.219184D+00
MO Center= -2.6D-02, 1.6D-01, -1.5D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.721566 1 Zn dxx 4 -3.706897 1 Zn s
5 -3.263932 1 Zn s 176 2.423671 3 S px
139 -2.403510 2 S px 162 -2.332305 3 S s
125 -2.215946 2 S s 36 2.150805 1 Zn dxx
35 1.840478 1 Zn dzz 33 1.821427 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.314142D+00
MO Center= 5.8D-02, 1.6D-01, -4.5D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.329638 1 Zn px 162 -2.266909 3 S s
125 2.044153 2 S s 18 1.780290 1 Zn px
85 -1.788045 1 Zn fxzz 83 -1.778072 1 Zn fxyy
176 1.580180 3 S px 139 1.282061 2 S px
188 -1.262897 3 S dxx 161 1.109506 3 S s
Vector 116 Occ=0.000000D+00 E= 2.473860D+00
MO Center= 4.6D-02, 1.6D-01, 4.2D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.429478 3 S s 125 4.165764 2 S s
54 -3.899987 1 Zn dxx 36 2.437945 1 Zn dxx
30 -2.245505 1 Zn dxx 7 -2.230644 1 Zn s
169 1.810433 3 S s 161 -1.535526 3 S s
132 1.375602 2 S s 179 -1.381728 3 S px
Vector 117 Occ=0.000000D+00 E= 3.578162D+00
MO Center= -2.0D-01, 1.6D-01, 1.8D-11, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.508839 2 S s 124 5.469866 2 S s
161 -4.933619 3 S s 162 -4.952579 3 S s
151 -2.559314 2 S dxx 154 -2.512462 2 S dyy
156 -2.512443 2 S dzz 188 2.319704 3 S dxx
191 2.267739 3 S dyy 193 2.263387 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.692099D+00
MO Center= 1.3D-01, 1.6D-01, 5.6D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.731919 3 S s 125 8.158264 2 S s
7 5.768313 1 Zn s 161 5.284232 3 S s
124 4.974027 2 S s 54 -3.925018 1 Zn dxx
188 -3.279780 3 S dxx 191 -3.116789 3 S dyy
193 -3.112327 3 S dzz 151 -3.091191 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.736661D+00
MO Center= 1.7D-02, 1.6D-01, -8.9D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.465408 1 Zn fxxy 76 1.413131 1 Zn fyyy
78 1.408531 1 Zn fyzz 13 -1.218679 1 Zn py
86 -0.937078 1 Zn fyyy 88 -0.935162 1 Zn fyzz
81 -0.923823 1 Zn fxxy 16 0.543846 1 Zn py
25 -0.510088 1 Zn py 22 -0.398868 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.739805D+00
MO Center= 1.7D-02, 1.6D-01, 8.1D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.465082 1 Zn fxxz 77 1.414890 1 Zn fyyz
79 1.410286 1 Zn fzzz 14 -1.217808 1 Zn pz
87 -0.938401 1 Zn fyyz 89 -0.936476 1 Zn fzzz
82 -0.925040 1 Zn fxxz 17 0.544327 1 Zn pz
26 -0.509998 1 Zn pz 23 -0.398276 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940599D+00
MO Center= 5.9D-02, 1.6D-01, -6.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.358832 1 Zn px 132 1.692679 2 S s
162 -1.646640 3 S s 169 -1.640093 3 S s
161 -1.589183 3 S s 73 -1.519722 1 Zn fxyy
75 -1.511297 1 Zn fxzz 70 -1.240902 1 Zn fxxx
124 1.239315 2 S s 125 1.240161 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192787D+00
MO Center= 9.6D-03, 1.6D-01, 1.8D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.476873 1 Zn s 3 14.641519 1 Zn s
48 11.370235 1 Zn dxx 51 11.008954 1 Zn dyy
53 11.008701 1 Zn dzz 6 -10.599806 1 Zn s
5 9.306557 1 Zn s 7 -6.327831 1 Zn s
54 6.210302 1 Zn dxx 57 6.139380 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665321D+00
MO Center= 1.7D-02, 1.6D-01, -5.2D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836242 1 Zn fyyz 87 -1.564349 1 Zn fyyz
79 -0.943941 1 Zn fzzz 89 0.525015 1 Zn fzzz
67 0.158602 1 Zn fyyz 69 -0.052947 1 Zn fzzz
20 -0.038669 1 Zn pz 17 0.034102 1 Zn pz
74 0.025183 1 Zn fxyz
Vector 124 Occ=0.000000D+00 E= 4.665321D+00
MO Center= 1.7D-02, 1.6D-01, -5.1D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.834641 1 Zn fyzz 88 -1.563108 1 Zn fyzz
76 -0.945541 1 Zn fyyy 86 0.526255 1 Zn fyyy
68 0.158625 1 Zn fyzz 66 -0.052924 1 Zn fyyy
19 -0.038839 1 Zn py 16 0.034696 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.675357D+00
MO Center= 1.7D-02, 1.6D-01, -2.5D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635299 1 Zn fxyz 84 -2.583000 1 Zn fxyz
64 0.259640 1 Zn fxyz 192 0.083084 3 S dyz
155 -0.074335 2 S dyz 186 -0.044166 3 S dyz
149 0.040879 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675366D+00
MO Center= 1.7D-02, 1.6D-01, -1.0D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.319659 1 Zn fxyy 75 -2.315614 1 Zn fxzz
83 -1.295579 1 Zn fxyy 85 1.287428 1 Zn fxzz
63 0.129852 1 Zn fxyy 65 -0.129788 1 Zn fxzz
191 0.044109 3 S dyy 193 -0.038989 3 S dzz
154 -0.038487 2 S dyy 156 0.035859 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790533D+00
MO Center= 1.8D-02, 1.6D-01, 2.2D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.968953 1 Zn fxxy 81 -1.802062 1 Zn fxxy
78 -0.770054 1 Zn fyzz 76 -0.758234 1 Zn fyyy
88 0.561546 1 Zn fyzz 86 0.554980 1 Zn fyyy
189 -0.278531 3 S dxy 152 0.256383 2 S dxy
61 0.169465 1 Zn fxxy 177 0.140713 3 S py
Vector 128 Occ=0.000000D+00 E= 4.793564D+00
MO Center= 1.9D-02, 1.6D-01, -2.2D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.969100 1 Zn fxxz 82 -1.803219 1 Zn fxxz
79 -0.764106 1 Zn fzzz 77 -0.752649 1 Zn fyyz
89 0.558723 1 Zn fzzz 87 0.552361 1 Zn fyyz
190 -0.279904 3 S dxz 153 0.256303 2 S dxz
62 0.169522 1 Zn fxxz 178 0.141833 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092441D+00
MO Center= 1.6D-02, 1.6D-01, 2.2D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.977650 1 Zn fxyy 85 1.985038 1 Zn fxzz
75 -1.717894 1 Zn fxzz 73 -1.705046 1 Zn fxyy
70 1.469921 1 Zn fxxx 15 -1.189821 1 Zn px
24 1.181294 1 Zn px 169 -1.079174 3 S s
162 1.067710 3 S s 132 0.912476 2 S s
Vector 130 Occ=0.000000D+00 E= 5.992987D+00
MO Center= 1.7D-02, 1.6D-01, 7.8D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.289767 1 Zn dyz 40 -3.932306 1 Zn dyz
109 -3.377521 1 Zn gxxyz 116 -3.392699 1 Zn gyyyz
118 -3.388724 1 Zn gyzzz 46 1.671720 1 Zn dyz
52 -1.348070 1 Zn dyz 58 0.400148 1 Zn dyz
94 -0.064923 1 Zn gxxyz 103 -0.062748 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.992998D+00
MO Center= 1.7D-02, 1.6D-01, 9.7D-12, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.650314 1 Zn dyy 35 -2.639443 1 Zn dzz
39 -1.978168 1 Zn dyy 41 1.954137 1 Zn dzz
115 -1.704819 1 Zn gyyyy 108 -1.694385 1 Zn gxxyy
110 1.683102 1 Zn gxxzz 119 1.685880 1 Zn gzzzz
45 0.843789 1 Zn dyy 47 -0.827927 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051123D+00
MO Center= 1.6D-02, 1.6D-01, 9.8D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519194 1 Zn dxy 37 -4.160880 1 Zn dxy
111 -3.509163 1 Zn gxyyy 113 -3.504037 1 Zn gxyzz
106 -3.414450 1 Zn gxxxy 43 1.752805 1 Zn dxy
49 -1.619944 1 Zn dxy 55 0.663205 1 Zn dxy
180 -0.110814 3 S py 143 0.108537 2 S py
Vector 133 Occ=0.000000D+00 E= 6.054339D+00
MO Center= 1.6D-02, 1.6D-01, -9.7D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.520357 1 Zn dxz 38 -4.162045 1 Zn dxz
112 -3.511379 1 Zn gxyyz 114 -3.506248 1 Zn gxzzz
107 -3.415635 1 Zn gxxxz 44 1.753269 1 Zn dxz
50 -1.620700 1 Zn dxz 56 0.663439 1 Zn dxz
181 -0.110795 3 S pz 144 0.108649 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213412D+00
MO Center= 1.9D-02, 1.6D-01, 3.2D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.596098 1 Zn dxx 36 -2.869655 1 Zn dxx
54 2.280529 1 Zn dxx 162 -2.187363 3 S s
105 -2.104800 1 Zn gxxxx 117 2.107062 1 Zn gyyzz
125 -1.906185 2 S s 35 -1.806449 1 Zn dzz
33 -1.787491 1 Zn dyy 48 -1.519360 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082401D+00
MO Center= 1.7D-02, 1.6D-01, 5.9D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.910347 1 Zn gyyzz 115 -0.851718 1 Zn gyyyy
102 -0.713396 1 Zn gyyzz 119 -0.693580 1 Zn gzzzz
108 0.550569 1 Zn gxxyy 4 -0.460818 1 Zn s
110 -0.414532 1 Zn gxxzz 48 -0.170489 1 Zn dxx
51 -0.166858 1 Zn dyy 53 -0.167506 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082426D+00
MO Center= 1.7D-02, 1.6D-01, 6.1D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.386962 1 Zn gyyyz 118 -3.067786 1 Zn gyzzz
109 -0.973962 1 Zn gxxyz 101 -0.521593 1 Zn gyyyz
103 0.471492 1 Zn gyzzz 94 0.149446 1 Zn gxxyz
112 0.056416 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084420D+00
MO Center= 1.7D-02, 1.6D-01, 8.2D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.736008 1 Zn gxyzz 111 -2.454159 1 Zn gxyyy
98 -1.035166 1 Zn gxyzz 96 0.378858 1 Zn gxyyy
106 0.223341 1 Zn gxxxy 108 -0.042207 1 Zn gxxyy
110 0.035415 1 Zn gxxzz 91 -0.033002 1 Zn gxxxy
117 -0.030788 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084427D+00
MO Center= 1.7D-02, 1.6D-01, 1.0D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.027141 1 Zn gxyyz 114 -2.168481 1 Zn gxzzz
97 -1.082307 1 Zn gxyyz 99 0.332555 1 Zn gxzzz
107 -0.186555 1 Zn gxxxz 109 0.077300 1 Zn gxxyz
116 -0.033784 1 Zn gyyyz 92 0.027523 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085047D+00
MO Center= 1.8D-02, 1.6D-01, -1.6D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.695375 1 Zn gxxyy 110 -3.628688 1 Zn gxxzz
119 0.702882 1 Zn gzzzz 117 -0.658648 1 Zn gyyzz
93 -0.575820 1 Zn gxxyy 95 0.550286 1 Zn gxxzz
115 -0.512167 1 Zn gyyyy 104 -0.111814 1 Zn gzzzz
102 0.094977 1 Zn gyyzz 100 0.076155 1 Zn gyyyy
Vector 140 Occ=0.000000D+00 E= 7.085066D+00
MO Center= 1.8D-02, 1.6D-01, -2.6D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.323722 1 Zn gxxyz 118 -1.643633 1 Zn gyzzz
94 -1.126053 1 Zn gxxyz 116 -0.786360 1 Zn gyyyz
103 0.253886 1 Zn gyzzz 101 0.122034 1 Zn gyyyz
112 -0.086758 1 Zn gxyyz 107 0.032352 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.095812D+00
MO Center= 1.8D-02, 1.6D-01, -2.5D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548155 1 Zn gxxxy 113 -2.963520 1 Zn gxyzz
111 -2.388382 1 Zn gxyyy 91 -0.528817 1 Zn gxxxy
98 0.470508 1 Zn gxyzz 96 0.382095 1 Zn gxyyy
31 -0.145255 1 Zn dxy 37 0.123191 1 Zn dxy
49 0.092291 1 Zn dxy 189 0.083916 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098088D+00
MO Center= 1.8D-02, 1.6D-01, 2.0D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549893 1 Zn gxxxz 114 -2.654536 1 Zn gxzzz
112 -2.174631 1 Zn gxyyz 92 -0.529138 1 Zn gxxxz
99 0.422812 1 Zn gxzzz 97 0.349052 1 Zn gxyyz
32 -0.144463 1 Zn dxz 38 0.122741 1 Zn dxz
50 0.092262 1 Zn dxz 190 0.084283 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178677D+00
MO Center= 1.7D-02, 1.6D-01, -1.5D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.870654 1 Zn gxxzz 108 2.760241 1 Zn gxxyy
105 -1.511205 1 Zn gxxxx 117 -0.978768 1 Zn gyyzz
3 0.744753 1 Zn s 48 -0.668840 1 Zn dxx
4 0.645086 1 Zn s 5 0.644916 1 Zn s
95 -0.608727 1 Zn gxxzz 93 -0.591857 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045263D+00
MO Center= 1.8D-02, 1.6D-01, 2.9D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.384447 1 Zn s 3 27.334676 1 Zn s
6 -24.372251 1 Zn s 48 20.214189 1 Zn dxx
51 19.800500 1 Zn dyy 53 19.800016 1 Zn dzz
108 -17.454352 1 Zn gxxyy 110 -17.455851 1 Zn gxxzz
117 -17.449222 1 Zn gyyzz 39 -11.917600 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.202401D+01
MO Center= -9.0D-01, 1.6D-01, 1.4D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.308919 2 S s 125 3.222505 2 S s
161 -2.827038 3 S s 122 -2.669319 2 S s
145 -2.035164 2 S dxx 148 -2.026303 2 S dyy
150 -2.025960 2 S dzz 159 1.736829 3 S s
162 -1.691885 3 S s 154 -1.508060 2 S dyy
Vector 146 Occ=0.000000D+00 E= 1.208651D+01
MO Center= 8.8D-01, 1.5D-01, 9.5D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.388117 3 S s 161 4.237776 3 S s
125 3.249659 2 S s 124 2.741761 2 S s
159 -2.669276 3 S s 7 2.236510 1 Zn s
182 -2.085647 3 S dxx 185 -2.080468 3 S dyy
187 -2.081983 3 S dzz 122 -1.736303 2 S s
Vector 147 Occ=0.000000D+00 E= 1.542232D+01
MO Center= 1.6D-02, 1.6D-01, -1.9D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.530601 1 Zn gxxyy 115 1.515213 1 Zn gyyyy
119 -1.461566 1 Zn gzzzz 110 -1.445215 1 Zn gxxzz
39 1.354309 1 Zn dyy 41 -1.320318 1 Zn dzz
95 0.935382 1 Zn gxxzz 104 0.927632 1 Zn gzzzz
100 -0.922968 1 Zn gyyyy 93 -0.912269 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542232D+01
MO Center= 1.6D-02, 1.6D-01, -4.3D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.975892 1 Zn gxxyz 116 2.977082 1 Zn gyyyz
118 2.976624 1 Zn gyzzz 40 2.674689 1 Zn dyz
94 -1.847701 1 Zn gxxyz 101 -1.851278 1 Zn gyyyz
103 -1.850013 1 Zn gyzzz 34 -1.482613 1 Zn dyz
52 0.677142 1 Zn dyz 46 0.423854 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546406D+01
MO Center= -1.4D-01, 1.6D-01, -1.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.907732 1 Zn py 22 6.742777 1 Zn py
71 -5.485240 1 Zn fxxy 76 -5.467648 1 Zn fyyy
78 -5.466309 1 Zn fyzz 16 4.083979 1 Zn py
81 -3.575797 1 Zn fxxy 86 -3.582585 1 Zn fyyy
88 -3.583130 1 Zn fyzz 19 2.832903 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546613D+01
MO Center= -1.5D-01, 1.6D-01, 1.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.253098 1 Zn pz 23 7.037326 1 Zn pz
72 -5.726162 1 Zn fxxz 77 -5.706856 1 Zn fyyz
79 -5.705482 1 Zn fzzz 17 4.262370 1 Zn pz
82 -3.731563 1 Zn fxxz 87 -3.738936 1 Zn fyyz
89 -3.739500 1 Zn fzzz 20 2.956697 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.546769D+01
MO Center= 1.8D-01, 1.6D-01, -1.3D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.082023 1 Zn py 22 10.302450 1 Zn py
71 -8.391052 1 Zn fxxy 76 -8.351630 1 Zn fyyy
78 -8.349268 1 Zn fyzz 16 6.238543 1 Zn py
81 -5.462889 1 Zn fxxy 86 -5.473459 1 Zn fyyy
88 -5.474410 1 Zn fyzz 19 4.327598 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547020D+01
MO Center= 1.8D-01, 1.6D-01, 1.4D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.848379 1 Zn pz 23 10.103254 1 Zn pz
72 -8.230245 1 Zn fxxz 77 -8.190974 1 Zn fyyz
79 -8.188681 1 Zn fzzz 17 6.117857 1 Zn pz
82 -5.356644 1 Zn fxxz 87 -5.367274 1 Zn fyyz
89 -5.368204 1 Zn fzzz 20 4.243954 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556928D+01
MO Center= -3.6D-02, 1.6D-01, 1.8D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.048299 1 Zn px 21 12.067847 1 Zn px
73 -9.965223 1 Zn fxyy 75 -9.949526 1 Zn fxzz
70 -9.664456 1 Zn fxxx 15 7.192739 1 Zn px
80 -6.316889 1 Zn fxxx 83 -6.216225 1 Zn fxyy
85 -6.222685 1 Zn fxzz 18 4.890356 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558495D+01
MO Center= 4.3D-02, 1.6D-01, 7.4D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.238637 1 Zn gyyzz 48 -1.621120 1 Zn dxx
119 1.626585 1 Zn gzzzz 115 1.612169 1 Zn gyyyy
6 1.542611 1 Zn s 12 1.401154 1 Zn px
36 -1.390210 1 Zn dxx 41 1.382653 1 Zn dzz
39 1.369830 1 Zn dyy 35 -1.274455 1 Zn dzz
Vector 155 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, 4.4D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.609983 1 Zn fyyz 77 -1.490492 1 Zn fyyz
69 -0.866786 1 Zn fzzz 87 0.623616 1 Zn fyyz
79 0.512832 1 Zn fzzz 89 -0.197369 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, 3.0D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.605122 1 Zn fyzz 78 -1.514933 1 Zn fyzz
66 -0.871646 1 Zn fyyy 88 0.605466 1 Zn fyzz
76 0.488390 1 Zn fyyy 86 -0.215519 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.8D-02, 1.6D-01, 9.2D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.137977 1 Zn fxyy 65 -2.120468 1 Zn fxzz
75 1.299848 1 Zn fxzz 73 -1.159012 1 Zn fxyy
83 0.557700 1 Zn fxyy 85 -0.457236 1 Zn fxzz
12 -0.106684 1 Zn px 21 -0.090413 1 Zn px
70 0.076029 1 Zn fxxx 15 -0.056086 1 Zn px
Vector 158 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.8D-02, 1.6D-01, 3.5D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258591 1 Zn fxyz 74 -2.458943 1 Zn fxyz
84 1.014968 1 Zn fxyz 192 -0.026406 3 S dyz
Vector 159 Occ=0.000000D+00 E= 1.564530D+01
MO Center= 4.3D-02, 1.6D-01, 7.7D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.712500 1 Zn gxxyy 110 7.727940 1 Zn gxxzz
117 7.272523 1 Zn gyyzz 6 7.119474 1 Zn s
4 -4.771227 1 Zn s 30 -4.107246 1 Zn dxx
105 4.088913 1 Zn gxxxx 33 -3.791931 1 Zn dyy
35 -3.800191 1 Zn dzz 51 -3.700827 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566905D+01
MO Center= 1.6D-02, 1.6D-01, -2.7D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.707001 1 Zn fxxy 71 -1.357763 1 Zn fxxy
81 0.867066 1 Zn fxxy 68 -0.668203 1 Zn fyzz
66 -0.659294 1 Zn fyyy 78 0.649269 1 Zn fyzz
76 0.644093 1 Zn fyyy 13 -0.337165 1 Zn py
22 -0.308842 1 Zn py 16 -0.155431 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.567113D+01
MO Center= 1.6D-02, 1.6D-01, 2.6D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707663 1 Zn fxxz 72 -1.348140 1 Zn fxxz
82 0.873713 1 Zn fxxz 69 -0.663165 1 Zn fzzz
67 -0.654626 1 Zn fyyz 79 0.656504 1 Zn fzzz
77 0.651543 1 Zn fyyz 14 -0.351345 1 Zn pz
23 -0.320973 1 Zn pz 17 -0.162821 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.584037D+01
MO Center= 1.8D-02, 1.6D-01, -1.7D-11, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.997432 1 Zn px 70 -2.689235 1 Zn fxxx
21 2.342148 1 Zn px 83 -2.045608 1 Zn fxyy
85 -2.050111 1 Zn fxzz 15 1.888492 1 Zn px
65 -1.734092 1 Zn fxzz 63 -1.715436 1 Zn fxyy
18 1.293878 1 Zn px 60 0.989297 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.703158D+01
MO Center= -1.0D+00, 1.6D-01, 4.6D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.172914 2 S py 127 -1.032199 2 S py
137 -0.811063 2 S py 167 -0.720404 3 S py
164 0.634333 3 S py 140 0.501769 2 S py
174 0.495276 3 S py 143 -0.343609 2 S py
177 -0.302504 3 S py 134 0.198345 2 S py
Vector 164 Occ=0.000000D+00 E= 1.703514D+01
MO Center= -1.8D+00, 1.7D-01, -3.4D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.310402 2 S pz 128 -1.152718 2 S pz
138 -0.907378 2 S pz 141 0.563988 2 S pz
168 -0.422500 3 S pz 144 -0.392606 2 S pz
165 0.372457 3 S pz 175 0.288400 3 S pz
135 0.235527 2 S pz 178 -0.171724 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.705708D+01
MO Center= 9.9D-01, 1.5D-01, -2.2D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.174158 3 S py 164 -1.031920 3 S py
174 -0.816792 3 S py 130 0.721669 2 S py
127 -0.633902 2 S py 177 0.517115 3 S py
137 -0.504706 2 S py 180 -0.376816 3 S py
140 0.323144 2 S py 171 0.252431 3 S py
Vector 166 Occ=0.000000D+00 E= 1.707401D+01
MO Center= 1.8D+00, 1.5D-01, 1.0D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.311253 3 S pz 165 -1.152601 3 S pz
175 -0.911383 3 S pz 178 0.574041 3 S pz
131 0.424056 2 S pz 181 -0.412296 3 S pz
128 -0.371968 2 S pz 138 -0.298705 2 S pz
172 0.267767 3 S pz 141 0.195392 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.725404D+01
MO Center= -5.0D-01, 1.6D-01, -4.4D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.098228 2 S px 24 1.049199 1 Zn px
169 -1.005140 3 S s 126 0.949801 2 S px
12 -0.889933 1 Zn px 166 -0.870802 3 S px
132 0.859108 2 S s 136 0.849120 2 S px
163 0.754630 3 S px 139 -0.713293 2 S px
Vector 168 Occ=0.000000D+00 E= 1.744246D+01
MO Center= 4.9D-01, 1.6D-01, 7.9D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.562267 3 S s 125 1.438347 2 S s
166 -1.111824 3 S px 54 -0.989677 1 Zn dxx
176 -0.962469 3 S px 163 0.950803 3 S px
173 0.919729 3 S px 129 0.884400 2 S px
139 0.786660 2 S px 126 -0.754770 2 S px
Vector 169 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, 9.3D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.748040 1 Zn gyyzz 117 -3.113117 1 Zn gyyzz
100 -0.988611 1 Zn gyyyy 104 -0.924989 1 Zn gzzzz
115 0.545416 1 Zn gyyyy 119 0.511173 1 Zn gzzzz
93 0.196439 1 Zn gxxyy 95 -0.187406 1 Zn gxxzz
110 0.117328 1 Zn gxxzz 108 -0.091907 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, 9.4D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.894229 1 Zn gyyyz 103 -3.767469 1 Zn gyzzz
116 -2.118981 1 Zn gyyyz 118 2.050756 1 Zn gyzzz
94 -0.382396 1 Zn gxxyz 109 0.208447 1 Zn gxxyz
97 0.057527 1 Zn gxyyz 112 -0.031305 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.935024D+01
MO Center= 1.7D-02, 1.6D-01, 1.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.932731 1 Zn gxyzz 113 -4.318277 1 Zn gxyzz
96 -2.892548 1 Zn gxyyy 111 1.573103 1 Zn gxyyy
91 0.249927 1 Zn gxxxy 106 -0.137487 1 Zn gxxxy
93 -0.042040 1 Zn gxxyy 102 -0.036802 1 Zn gyyzz
95 0.035377 1 Zn gxxzz
Vector 172 Occ=0.000000D+00 E= 1.935025D+01
MO Center= 1.7D-02, 1.6D-01, 1.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.276693 1 Zn gxyyz 112 -4.503437 1 Zn gxyyz
99 -2.555146 1 Zn gxzzz 114 1.391515 1 Zn gxzzz
92 -0.205197 1 Zn gxxxz 107 0.112924 1 Zn gxxxz
94 0.076532 1 Zn gxxyz 109 -0.041658 1 Zn gxxyz
101 -0.037828 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935145D+01
MO Center= 1.7D-02, 1.6D-01, 9.0D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.412607 1 Zn gxxyy 95 -4.273813 1 Zn gxxzz
108 -2.403281 1 Zn gxxyy 110 2.324763 1 Zn gxxzz
104 0.756860 1 Zn gzzzz 100 -0.690006 1 Zn gyyyy
119 -0.412839 1 Zn gzzzz 115 0.373991 1 Zn gyyyy
102 -0.271872 1 Zn gyyzz 117 0.145534 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935147D+01
MO Center= 1.7D-02, 1.6D-01, 4.4D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.687921 1 Zn gxxyz 109 -4.728863 1 Zn gxxyz
103 -1.615828 1 Zn gyzzz 101 -1.278403 1 Zn gyyyz
118 0.878803 1 Zn gyzzz 116 0.695130 1 Zn gyyyz
97 -0.093763 1 Zn gxyyz 112 0.051027 1 Zn gxyyz
92 0.037653 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935834D+01
MO Center= 1.7D-02, 1.6D-01, 1.5D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.098951 1 Zn gxxxy 98 -3.557700 1 Zn gxyzz
96 -2.897549 1 Zn gxyyy 106 -2.250520 1 Zn gxxxy
113 1.923376 1 Zn gxyzz 111 1.564039 1 Zn gxyyy
93 -0.091744 1 Zn gxxyy 108 0.049797 1 Zn gxxyy
37 -0.037321 1 Zn dxy 189 -0.035085 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.936013D+01
MO Center= 1.7D-02, 1.6D-01, -2.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.101765 1 Zn gxxxz 99 -3.200307 1 Zn gxzzz
97 -2.658334 1 Zn gxyyz 107 -2.251979 1 Zn gxxxz
114 1.729037 1 Zn gxzzz 112 1.434015 1 Zn gxyyz
94 -0.076280 1 Zn gxxyz 109 0.041660 1 Zn gxxyz
38 -0.037280 1 Zn dxz 190 -0.035147 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941194D+01
MO Center= 1.7D-02, 1.6D-01, -3.6D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.936831 1 Zn gxxzz 93 3.778774 1 Zn gxxyy
110 -2.205290 1 Zn gxxzz 108 -2.119180 1 Zn gxxyy
90 -1.323937 1 Zn gxxxx 102 -0.990190 1 Zn gyyzz
105 0.755034 1 Zn gxxxx 104 -0.509136 1 Zn gzzzz
48 0.497204 1 Zn dxx 100 -0.482864 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488829D+01
MO Center= 1.7D-02, 1.6D-01, 1.0D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073100 1 Zn py 71 -4.078253 1 Zn fxxy
76 -4.082820 1 Zn fyyy 78 -4.082834 1 Zn fyzz
61 -3.744936 1 Zn fxxy 66 -3.743185 1 Zn fyyy
68 -3.743206 1 Zn fyzz 22 2.948054 1 Zn py
10 1.761050 1 Zn py 16 1.751354 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.489007D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073526 1 Zn pz 72 -4.078532 1 Zn fxxz
77 -4.083116 1 Zn fyyz 79 -4.083085 1 Zn fzzz
62 -3.744983 1 Zn fxxz 67 -3.743211 1 Zn fyyz
69 -3.743248 1 Zn fzzz 23 2.948364 1 Zn pz
11 1.761090 1 Zn pz 17 1.751543 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502975D+01
MO Center= 1.7D-02, 1.6D-01, -9.4D-13, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.259825 1 Zn px 70 -4.232829 1 Zn fxxx
73 -4.185409 1 Zn fxyy 75 -4.185396 1 Zn fxzz
60 -3.752613 1 Zn fxxx 63 -3.768019 1 Zn fxyy
65 -3.768064 1 Zn fxzz 21 3.084962 1 Zn px
15 1.865274 1 Zn px 9 1.775686 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134648D+01
MO Center= 1.7D-02, 1.6D-01, 1.3D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.347284 1 Zn dyy 47 -11.243475 1 Zn dzz
33 -8.634490 1 Zn dyy 35 8.549811 1 Zn dzz
95 -7.325693 1 Zn gxxzz 100 7.330955 1 Zn gyyyy
93 7.267300 1 Zn gxxyy 104 -7.262209 1 Zn gzzzz
110 -5.418715 1 Zn gxxzz 115 5.426116 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134649D+01
MO Center= 1.7D-02, 1.6D-01, 3.5D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591447 1 Zn dyz 34 -17.184823 1 Zn dyz
94 14.593437 1 Zn gxxyz 101 14.593593 1 Zn gyyyz
103 14.593623 1 Zn gyzzz 109 10.799006 1 Zn gxxyz
116 10.798891 1 Zn gyyyz 118 10.798868 1 Zn gyzzz
40 -9.562471 1 Zn dyz 52 0.297482 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136529D+01
MO Center= 1.7D-02, 1.6D-01, 1.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581896 1 Zn dxy 31 -17.237870 1 Zn dxy
91 14.593014 1 Zn gxxxy 96 14.595907 1 Zn gxyyy
98 14.595918 1 Zn gxyzz 106 10.828412 1 Zn gxxxy
111 10.824431 1 Zn gxyyy 113 10.824419 1 Zn gxyzz
37 -9.515991 1 Zn dxy 49 0.348062 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136705D+01
MO Center= 1.7D-02, 1.6D-01, -1.2D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582559 1 Zn dxz 32 -17.238379 1 Zn dxz
92 14.593445 1 Zn gxxxz 97 14.596356 1 Zn gxyyz
99 14.596367 1 Zn gxzzz 107 10.828723 1 Zn gxxxz
112 10.824733 1 Zn gxyyz 114 10.824720 1 Zn gxzzz
38 -9.516291 1 Zn dxz 50 0.348066 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140572D+01
MO Center= 1.7D-02, 1.6D-01, 2.5D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027292 1 Zn dxx 30 -10.009423 1 Zn dxx
102 -8.470085 1 Zn gyyzz 90 8.406243 1 Zn gxxxx
47 -6.591400 1 Zn dzz 45 -6.415677 1 Zn dyy
117 -6.348120 1 Zn gyyzz 105 6.268059 1 Zn gxxxx
36 -5.434312 1 Zn dxx 35 5.119141 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674084D+01
MO Center= 1.7D-02, 1.6D-01, 6.3D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978306 1 Zn gxxyy 110 27.979954 1 Zn gxxzz
117 27.973046 1 Zn gyyzz 30 -21.148964 1 Zn dxx
33 -21.147677 1 Zn dyy 35 -21.150283 1 Zn dzz
93 20.627858 1 Zn gxxyy 95 20.630061 1 Zn gxxzz
102 20.624343 1 Zn gyyzz 6 17.223793 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430588D+01
MO Center= 1.7D-02, 1.6D-01, 6.1D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955792 1 Zn s 30 -26.473050 1 Zn dxx
33 -26.403885 1 Zn dyy 35 -26.403811 1 Zn dzz
108 25.679033 1 Zn gxxyy 110 25.678988 1 Zn gxxzz
117 25.651733 1 Zn gyyzz 3 20.813597 1 Zn s
6 20.206987 1 Zn s 5 -15.779085 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942705D+02
MO Center= -1.2D+00, 1.6D-01, 1.5D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.712873 2 S s 122 -1.526679 2 S s
120 -1.365005 2 S s 124 1.027790 2 S s
158 -0.930875 3 S s 159 0.828901 3 S s
125 0.809535 2 S s 123 0.752996 2 S s
157 0.741936 3 S s 161 -0.567068 3 S s
Vector 189 Occ=0.000000D+00 E= 1.943398D+02
MO Center= 1.2D+00, 1.5D-01, -2.5D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.713291 3 S s 159 -1.528968 3 S s
157 -1.365100 3 S s 162 1.051910 3 S s
161 1.013212 3 S s 121 0.931473 2 S s
122 -0.832031 2 S s 120 -0.742058 2 S s
160 0.741054 3 S s 125 0.697301 2 S s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032135 0.296005 0.000000 0.000022 -0.000038 -0.000000
2 S -4.187919 0.318563 0.000000 -0.000030 0.000021 -0.000000
3 S 4.155785 0.281529 0.000000 0.000008 0.000017 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 23.89 |
----------------------------------------
| WALL | 0.04 | 25.66 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -2575.57785446 1.6D-08 0.00004 0.00003 0.00149 0.00364 70486.3
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.23319 0.00003
2 Stretch 1 3 2.18216 0.00001
3 Bend 2 1 3 179.89487 -0.00004
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.54D-06 2.51D-06 2.51D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5778520539 2.66D-03 3.99D-04 66916.3
2 -2575.5778542905 2.32D-04 8.68D-05 66999.1
Total DFT energy = -2575.577854290452
One electron energy = -4088.032015012033
Coulomb energy = 1373.909429492656
Exchange-Corr. energy = -122.281984661675
Nuclear repulsion energy = 260.826715890600
Numeric. integr. density = 60.999999956641
Total iterative time = 95.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475182D+02
MO Center= 1.7D-02, 1.6D-01, 1.0D-14, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914750D+01
MO Center= -2.2D+00, 1.7D-01, -6.3D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654166 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910381D+01
MO Center= 2.2D+00, 1.5D-01, -4.1D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654161 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246621D+01
MO Center= 1.7D-02, 1.6D-01, 5.2D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986446 1 Zn s 3 -0.045041 1 Zn s
4 0.033503 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744368D+01
MO Center= 1.7D-02, 1.6D-01, -4.4D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998883 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744349D+01
MO Center= 1.7D-02, 1.6D-01, 3.9D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998892 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744201D+01
MO Center= 1.7D-02, 1.6D-01, 9.6D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998860 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.227761D+00
MO Center= -2.2D+00, 1.7D-01, -3.5D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588993 2 S s 122 0.522344 2 S s
121 -0.320713 2 S s 120 -0.119651 2 S s
124 0.026782 2 S s
Vector 9 Occ=1.000000D+00 E=-8.185313D+00
MO Center= 2.2D+00, 1.5D-01, -6.3D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590234 3 S s 159 0.521365 3 S s
158 -0.320583 3 S s 157 -0.119614 3 S s
161 0.026773 3 S s
Vector 10 Occ=1.000000D+00 E=-6.196605D+00
MO Center= -2.2D+00, 1.7D-01, 1.8D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.706901 2 S py 127 0.378461 2 S py
137 0.059699 2 S py
Vector 11 Occ=1.000000D+00 E=-6.190111D+00
MO Center= -2.2D+00, 1.7D-01, 2.3D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707053 2 S pz 128 0.378568 2 S pz
138 0.059196 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.182707D+00
MO Center= -2.2D+00, 1.7D-01, 2.6D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707031 2 S px 126 0.378465 2 S px
136 0.060145 2 S px
Vector 13 Occ=1.000000D+00 E=-6.145835D+00
MO Center= 2.2D+00, 1.5D-01, 1.1D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707386 3 S pz 165 0.378399 3 S pz
175 0.058861 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.143829D+00
MO Center= 2.2D+00, 1.5D-01, -1.2D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707205 3 S px 163 0.378174 3 S px
173 0.060480 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141820D+00
MO Center= 2.2D+00, 1.5D-01, 1.2D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707905 3 S py 164 0.377510 3 S py
174 0.059433 3 S py
Vector 16 Occ=1.000000D+00 E=-5.099872D+00
MO Center= 1.6D-02, 1.6D-01, 1.1D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622059 1 Zn s 4 0.315082 1 Zn s
5 -0.146019 1 Zn s 30 0.145886 1 Zn dxx
33 0.145996 1 Zn dyy 35 0.145762 1 Zn dzz
6 0.087488 1 Zn s 48 0.069405 1 Zn dxx
51 0.069111 1 Zn dyy 53 0.069114 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.491284D+00
MO Center= 1.7D-02, 1.6D-01, -6.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984768 1 Zn py 19 -0.026559 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.490545D+00
MO Center= 1.7D-02, 1.6D-01, 5.9D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984897 1 Zn pz 20 -0.026607 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.488922D+00
MO Center= 1.8D-02, 1.6D-01, 7.9D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985636 1 Zn px 18 -0.028104 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.707578D-01
MO Center= -2.0D+00, 1.7D-01, -3.6D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714366 2 S s 123 -0.361430 2 S s
125 0.277052 2 S s 122 -0.220548 2 S s
30 0.136377 1 Zn dxx 121 0.102398 2 S s
154 0.063878 2 S dyy 33 -0.061138 1 Zn dyy
35 -0.061425 1 Zn dzz 139 0.056216 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947237D-01
MO Center= 1.8D+00, 1.5D-01, 5.9D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658217 3 S s 160 -0.341197 3 S s
162 0.296665 3 S s 159 -0.214077 3 S s
30 0.209575 1 Zn dxx 33 -0.101409 1 Zn dyy
124 -0.100761 2 S s 158 0.098784 3 S s
35 -0.098148 1 Zn dzz 188 0.069261 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715599D-01
MO Center= 1.3D-02, 1.6D-01, -4.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631390 1 Zn dxz 50 0.221750 1 Zn dxz
141 -0.042640 2 S pz 178 0.034311 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708171D-01
MO Center= 6.2D-03, 1.6D-01, 6.2D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631336 1 Zn dxy 49 0.224342 1 Zn dxy
140 -0.047864 2 S py 43 0.033789 1 Zn dxy
177 0.025425 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689461D-01
MO Center= 1.9D-02, 1.6D-01, -1.2D-09, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884732 1 Zn dyy 35 -0.758568 1 Zn dzz
30 -0.120163 1 Zn dxx 51 0.111250 1 Zn dyy
53 -0.091273 1 Zn dzz 161 0.028207 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688527D-01
MO Center= 1.7D-02, 1.6D-01, 1.9D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658886 1 Zn dyz 52 0.204350 1 Zn dyz
46 0.035395 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641090D-01
MO Center= 1.0D-01, 1.6D-01, 4.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872933 1 Zn dxx 35 -0.565791 1 Zn dzz
33 -0.339095 1 Zn dyy 161 -0.197512 3 S s
124 -0.123955 2 S s 48 0.103835 1 Zn dxx
160 0.096403 3 S s 53 -0.084944 1 Zn dzz
139 0.082609 2 S px 159 0.062293 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842138D-01
MO Center= -1.2D+00, 1.6D-01, 1.6D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437652 2 S px 4 -0.337279 1 Zn s
136 0.217260 2 S px 125 -0.193338 2 S s
3 -0.164005 1 Zn s 35 0.162325 1 Zn dzz
33 0.153399 1 Zn dyy 129 -0.150962 2 S px
176 -0.144968 3 S px 162 -0.141937 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616366D-01
MO Center= -2.1D+00, 1.7D-01, -3.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631331 2 S py 137 0.304811 2 S py
143 0.249471 2 S py 130 -0.207477 2 S py
31 0.194340 1 Zn dxy 127 -0.109014 2 S py
134 -0.076909 2 S py 152 0.056005 2 S dxy
16 0.036969 1 Zn py 19 0.033688 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461548D-01
MO Center= -2.1D+00, 1.7D-01, 6.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620510 2 S pz 138 0.301340 2 S pz
144 0.259754 2 S pz 131 -0.204769 2 S pz
32 0.169409 1 Zn dxz 128 -0.107769 2 S pz
135 -0.079258 2 S pz 178 0.060553 3 S pz
153 0.053895 2 S dxz 181 0.042886 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.310006D-01
MO Center= 1.1D+00, 1.5D-01, -8.4D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454167 3 S px 139 0.288772 2 S px
173 0.234921 3 S px 179 0.171722 3 S px
166 -0.161494 3 S px 162 0.143715 3 S s
4 0.142012 1 Zn s 136 0.141270 2 S px
161 0.132492 3 S s 15 -0.116255 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900386D-01
MO Center= 2.0D+00, 1.5D-01, -5.1D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595663 3 S pz 175 0.291741 3 S pz
181 0.285735 3 S pz 32 -0.204538 1 Zn dxz
168 -0.198784 3 S pz 165 -0.105005 3 S pz
141 -0.083408 2 S pz 172 -0.079320 3 S pz
17 0.051744 1 Zn pz 190 -0.048467 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926607D-01
MO Center= 2.0D+00, 1.5D-01, 8.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556149 3 S py 180 0.331237 3 S py
174 0.268426 3 S py 167 -0.187033 3 S py
31 -0.178047 1 Zn dxy 164 -0.099196 3 S py
16 0.083342 1 Zn py 171 -0.083176 3 S py
19 0.073120 1 Zn py 140 -0.050920 2 S py
Vector 33 Occ=0.000000D+00 E=-2.627060D-01
MO Center= -5.3D-02, 1.6D-01, 3.5D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474369 1 Zn s 139 0.322909 2 S px
176 -0.322924 3 S px 7 -0.320063 1 Zn s
30 -0.279249 1 Zn dxx 124 0.227834 2 S s
142 0.227257 2 S px 179 -0.207293 3 S px
161 0.192273 3 S s 173 -0.157970 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108389D-01
MO Center= -2.3D-02, 1.6D-01, 3.2D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585948 1 Zn pz 17 0.392196 1 Zn pz
20 0.329379 1 Zn pz 178 -0.191875 3 S pz
141 -0.178319 2 S pz 144 -0.162200 2 S pz
181 -0.161572 3 S pz 153 0.160583 2 S dxz
190 -0.130411 3 S dxz 175 -0.091181 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106402D-01
MO Center= 9.8D-03, 1.5D-01, -3.3D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587511 1 Zn py 16 0.391306 1 Zn py
19 0.327745 1 Zn py 177 -0.221585 3 S py
180 -0.193297 3 S py 140 -0.177473 2 S py
152 0.169507 2 S dxy 143 -0.167079 2 S py
189 -0.112663 3 S dxy 174 -0.103470 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293562D-01
MO Center= -1.4D+00, 1.7D-01, -2.3D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.397215 2 S s 7 -1.084098 1 Zn s
8 0.799291 1 Zn s 4 0.599502 1 Zn s
133 0.411321 2 S px 169 0.379102 3 S s
142 0.347236 2 S px 5 0.252401 1 Zn s
24 0.220906 1 Zn px 124 -0.213075 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169993D-01
MO Center= 9.0D-01, 1.6D-01, -8.5D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545827 1 Zn px 169 0.499856 3 S s
8 0.405152 1 Zn s 162 -0.370433 3 S s
24 0.323777 1 Zn px 7 -0.274420 1 Zn s
161 -0.230306 3 S s 4 0.222464 1 Zn s
125 0.221925 2 S s 124 0.217306 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021133D-02
MO Center= -8.2D-01, 1.6D-01, 1.4D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785682 1 Zn py 134 0.514897 2 S py
25 -0.319687 1 Zn py 16 -0.188246 1 Zn py
152 -0.165945 2 S dxy 19 -0.155726 1 Zn py
171 0.150243 3 S py 140 -0.121329 2 S py
55 0.103059 1 Zn dxy 189 0.083249 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.964770D-02
MO Center= -6.2D-01, 1.6D-01, -1.1D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804457 1 Zn pz 135 0.474870 2 S pz
26 -0.339408 1 Zn pz 17 -0.186458 1 Zn pz
172 0.185901 3 S pz 20 -0.154426 1 Zn pz
153 -0.150848 2 S dxz 141 -0.114633 2 S pz
190 0.098620 3 S dxz 178 -0.071496 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240603D-02
MO Center= -1.3D+00, 1.6D-01, -1.8D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675541 2 S px 132 1.466768 2 S s
169 -1.354594 3 S s 24 1.169682 1 Zn px
7 0.568640 1 Zn s 8 -0.513908 1 Zn s
179 0.488291 3 S px 59 -0.402539 1 Zn dzz
170 -0.388777 3 S px 57 -0.345293 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935291D-02
MO Center= 2.4D-01, 1.6D-01, -4.0D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230895 2 S pz 172 -1.005864 3 S pz
144 -0.307732 2 S pz 181 0.285478 3 S pz
29 -0.266915 1 Zn pz 56 0.194635 1 Zn dxz
141 -0.149997 2 S pz 178 0.144380 3 S pz
153 -0.093357 2 S dxz 138 -0.086220 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849882D-02
MO Center= 2.5D-01, 1.7D-01, 7.9D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274413 2 S py 171 -0.937310 3 S py
28 -0.381437 1 Zn py 143 -0.303018 2 S py
180 0.298103 3 S py 55 0.200562 1 Zn dxy
140 -0.149059 2 S py 177 0.147933 3 S py
132 0.117593 2 S s 169 -0.106512 3 S s
Vector 43 Occ=0.000000D+00 E=-5.647838D-02
MO Center= 1.5D+00, 1.3D-01, -3.7D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.283286 2 S s 169 -4.805511 3 S s
24 4.197750 1 Zn px 170 2.531069 3 S px
133 1.766296 2 S px 142 0.798705 2 S px
27 0.557913 1 Zn px 8 -0.396292 1 Zn s
15 0.370505 1 Zn px 125 0.304650 2 S s
Vector 44 Occ=0.000000D+00 E=-4.260592D-02
MO Center= -1.1D-01, 1.6D-01, -1.7D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663991 1 Zn dyz 155 0.363836 2 S dyz
192 0.203382 3 S dyz 52 -0.166813 1 Zn dyz
40 -0.145956 1 Zn dyz 34 -0.115971 1 Zn dyz
149 0.088273 2 S dyz 116 -0.053952 1 Zn gyyyz
118 -0.053997 1 Zn gyzzz 186 0.053666 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.207953D-02
MO Center= -1.3D-01, 1.6D-01, 3.5D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854523 1 Zn dyy 59 -0.799157 1 Zn dzz
132 -0.746349 2 S s 169 0.538140 3 S s
24 -0.485020 1 Zn px 133 -0.309980 2 S px
170 -0.255406 3 S px 156 -0.186574 2 S dzz
154 0.175440 2 S dyy 27 -0.101547 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475227D-02
MO Center= -6.3D-01, 1.7D-01, -1.2D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.404536 1 Zn s 8 -3.547414 1 Zn s
169 1.850153 3 S s 54 -1.608590 1 Zn dxx
59 -1.144706 1 Zn dzz 57 -1.120945 1 Zn dyy
133 -0.976565 2 S px 132 0.921832 2 S s
142 0.735401 2 S px 179 -0.724215 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138651D-02
MO Center= 6.0D-01, 1.6D-01, -2.7D-07, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.398182 3 S s 27 2.327047 1 Zn px
132 2.111071 2 S s 7 -1.263346 1 Zn s
125 -1.038447 2 S s 162 0.715885 3 S s
170 -0.688129 3 S px 8 0.669412 1 Zn s
54 0.435045 1 Zn dxx 179 0.356053 3 S px
Vector 48 Occ=0.000000D+00 E=-2.001970D-02
MO Center= 2.4D-01, 1.6D-01, 1.7D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961788 3 S pz 29 -1.630231 1 Zn pz
135 1.557235 2 S pz 181 -0.642278 3 S pz
26 -0.515202 1 Zn pz 144 -0.305265 2 S pz
56 0.206460 1 Zn dxz 153 -0.165821 2 S dxz
178 -0.126860 3 S pz 141 -0.096655 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894384D-02
MO Center= 3.7D-01, 1.4D-01, -1.4D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054911 3 S py 28 -1.610319 1 Zn py
134 1.449177 2 S py 180 -0.741056 3 S py
25 -0.501772 1 Zn py 55 0.278855 1 Zn dxy
143 -0.237001 2 S py 152 -0.185701 2 S dxy
177 -0.143148 3 S py 174 -0.092526 3 S py
Vector 50 Occ=0.000000D+00 E=-1.944248D-03
MO Center= 6.0D-02, 1.7D-01, 6.3D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.259825 1 Zn dxy 143 0.849672 2 S py
180 -0.797081 3 S py 134 -0.586274 2 S py
152 -0.481058 2 S dxy 189 -0.323782 3 S dxy
25 0.260068 1 Zn py 31 -0.196381 1 Zn dxy
28 0.175558 1 Zn py 146 -0.154577 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.623314D-03
MO Center= 4.3D-02, 1.6D-01, -6.1D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267687 1 Zn dxz 144 0.846455 2 S pz
181 -0.814929 3 S pz 135 -0.489830 2 S pz
153 -0.457074 2 S dxz 190 -0.368431 3 S dxz
32 -0.195686 1 Zn dxz 147 -0.149478 2 S dxz
29 0.136899 1 Zn pz 26 0.133992 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163067D-02
MO Center= -8.8D-02, 1.8D-01, 4.3D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.399502 1 Zn s 169 -9.902432 3 S s
132 -7.153625 2 S s 170 3.922372 3 S px
133 -3.793341 2 S px 8 -1.681793 1 Zn s
24 1.078350 1 Zn px 57 -1.006763 1 Zn dyy
59 -0.987258 1 Zn dzz 179 0.690201 3 S px
Vector 53 Occ=0.000000D+00 E= 3.516728D-02
MO Center= 3.1D-01, 1.6D-01, 1.1D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.339988 2 S s 24 5.115655 1 Zn px
7 -4.095879 1 Zn s 169 -3.856389 3 S s
142 1.871831 2 S px 179 1.698061 3 S px
27 1.462722 1 Zn px 125 1.093962 2 S s
170 -1.071787 3 S px 15 0.987225 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.675091D-02
MO Center= 1.6D-02, 1.4D-01, -1.2D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677864 1 Zn py 16 -0.911355 1 Zn py
171 -0.753686 3 S py 19 -0.742718 1 Zn py
134 -0.665411 2 S py 28 -0.614436 1 Zn py
13 -0.304382 1 Zn py 88 0.278232 1 Zn fyzz
86 0.275596 1 Zn fyyy 81 0.236061 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.821549D-02
MO Center= 2.4D-02, 1.6D-01, 1.0D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684387 1 Zn pz 17 -0.910125 1 Zn pz
20 -0.741646 1 Zn pz 172 -0.741713 3 S pz
135 -0.689208 2 S pz 29 -0.603953 1 Zn pz
14 -0.304256 1 Zn pz 89 0.278260 1 Zn fzzz
87 0.275692 1 Zn fyyz 82 0.235585 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.412291D-02
MO Center= -1.7D+00, 1.6D-01, 8.3D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.281991 1 Zn px 132 14.266156 2 S s
169 -14.286756 3 S s 133 5.592472 2 S px
170 4.268997 3 S px 7 2.180237 1 Zn s
162 -1.329175 3 S s 179 1.243486 3 S px
59 -1.035338 1 Zn dzz 57 -1.000275 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864405D-02
MO Center= 1.8D+00, 1.5D-01, -6.4D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.979039 3 S s 24 6.789726 1 Zn px
132 5.713952 2 S s 170 3.890595 3 S px
7 -2.994237 1 Zn s 162 2.446597 3 S s
125 2.349213 2 S s 57 2.280541 1 Zn dyy
59 2.284133 1 Zn dzz 142 2.103915 2 S px
Vector 58 Occ=0.000000D+00 E= 1.342898D-01
MO Center= -1.6D+00, 1.6D-01, 2.4D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451822 2 S dyz 58 -0.495740 1 Zn dyz
192 -0.438803 3 S dyz 149 0.332749 2 S dyz
84 -0.126767 1 Zn fxyz 186 -0.093408 3 S dyz
52 0.039638 1 Zn dyz 40 0.036333 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.348956D-01
MO Center= -1.7D+00, 1.6D-01, 1.2D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744923 2 S dyy 156 -0.708274 2 S dzz
7 0.539463 1 Zn s 57 -0.417939 1 Zn dyy
142 -0.254968 2 S px 169 -0.243961 3 S s
162 -0.234538 3 S s 193 0.228008 3 S dzz
179 0.220534 3 S px 4 -0.201090 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587698D-01
MO Center= -1.8D+00, 1.6D-01, -3.6D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758385 2 S py 134 -2.449973 2 S py
140 -0.815898 2 S py 180 -0.811300 3 S py
28 0.482530 1 Zn py 171 0.394544 3 S py
152 -0.391189 2 S dxy 177 0.332550 3 S py
49 0.147809 1 Zn dxy 25 0.132264 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619195D-01
MO Center= -1.4D+00, 1.6D-01, 3.4D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.640903 2 S pz 135 -2.268987 2 S pz
181 -1.201466 3 S pz 141 -0.791497 2 S pz
172 0.758390 3 S pz 178 0.421281 3 S pz
29 0.356289 1 Zn pz 153 -0.332995 2 S dxz
50 0.149432 1 Zn dxz 138 -0.124698 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755331D-01
MO Center= -4.4D-01, 1.6D-01, 2.3D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.618826 1 Zn s 54 -7.933154 1 Zn dxx
57 -3.918110 1 Zn dyy 59 -3.902600 1 Zn dzz
142 3.704592 2 S px 179 -3.156506 3 S px
8 -3.042906 1 Zn s 162 3.045863 3 S s
125 2.574043 2 S s 132 2.391294 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924554D-01
MO Center= 1.3D+00, 1.5D-01, -5.6D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575815 3 S pz 172 2.408926 3 S pz
135 1.282193 2 S pz 144 -1.011548 2 S pz
29 -0.852260 1 Zn pz 178 0.729916 3 S pz
190 -0.634394 3 S dxz 153 0.593933 2 S dxz
141 0.275387 2 S pz 56 0.219342 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988988D-01
MO Center= 1.6D+00, 1.6D-01, 3.4D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730212 3 S py 171 -2.443438 3 S py
134 -0.935731 2 S py 177 -0.797484 3 S py
28 0.779646 1 Zn py 189 0.616269 3 S dxy
152 -0.589756 2 S dxy 143 0.573865 2 S py
55 -0.370816 1 Zn dxy 25 0.183205 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234405D-01
MO Center= 1.7D+00, 1.5D-01, -2.8D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483571 3 S dyz 58 -0.664702 1 Zn dyz
155 0.409226 2 S dyz 186 0.328668 3 S dyz
149 0.101241 2 S dyz 84 0.092747 1 Zn fxyz
52 0.071569 1 Zn dyz 40 0.049251 1 Zn dyz
109 0.025738 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274335D-01
MO Center= 1.8D+00, 1.5D-01, -1.9D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.221861 3 S s 7 -0.938220 1 Zn s
24 -0.938240 1 Zn px 193 -0.755730 3 S dzz
191 0.723163 3 S dyy 132 -0.644199 2 S s
59 0.564334 1 Zn dzz 179 -0.509142 3 S px
142 -0.309361 2 S px 156 -0.195739 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400724D-01
MO Center= 4.3D-01, 1.6D-01, 6.8D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.586259 1 Zn px 169 -14.296637 3 S s
132 12.256268 2 S s 179 4.267395 3 S px
142 3.501275 2 S px 162 -1.853137 3 S s
27 1.677463 1 Zn px 170 1.575727 3 S px
133 1.306214 2 S px 54 1.000476 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.572949D-01
MO Center= -1.7D-01, 1.6D-01, -1.7D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683721 2 S pz 181 1.448508 3 S pz
172 -1.256256 3 S pz 135 -1.247694 2 S pz
153 0.987907 2 S dxz 190 -0.763922 3 S dxz
56 0.484922 1 Zn dxz 17 -0.479399 1 Zn pz
29 0.475295 1 Zn pz 178 -0.456042 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574708D-01
MO Center= -2.5D-01, 1.6D-01, 1.4D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770760 2 S py 180 1.376830 3 S py
134 -1.263831 2 S py 171 -1.260909 3 S py
152 1.029167 2 S dxy 55 0.774640 1 Zn dxy
189 -0.677548 3 S dxy 177 -0.487720 3 S py
28 0.482847 1 Zn py 16 -0.465058 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796417D-01
MO Center= -4.7D-01, 1.6D-01, -4.0D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.188422 1 Zn s 169 -9.688678 3 S s
125 4.895482 2 S s 24 4.833900 1 Zn px
132 -3.933335 2 S s 170 3.928211 3 S px
57 -2.591697 1 Zn dyy 59 -2.588360 1 Zn dzz
124 -1.661226 2 S s 133 -1.574039 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025127D-01
MO Center= 5.0D-01, 1.7D-01, -2.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.352019 1 Zn px 132 9.015965 2 S s
7 -8.273688 1 Zn s 162 -6.231796 3 S s
125 5.056392 2 S s 133 3.211282 2 S px
169 -2.199463 3 S s 161 1.958658 3 S s
188 1.600091 3 S dxx 57 1.316321 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679725D-01
MO Center= 3.5D-01, 1.6D-01, 5.4D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684322 1 Zn dxz 181 -1.785356 3 S pz
144 1.514693 2 S pz 50 -1.230254 1 Zn dxz
190 1.082561 3 S dxz 153 0.839257 2 S dxz
172 0.597266 3 S pz 32 0.564290 1 Zn dxz
135 -0.453259 2 S pz 38 -0.335456 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.712004D-01
MO Center= 5.5D-01, 1.5D-01, -4.9D-07, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624212 1 Zn dxy 180 -1.804522 3 S py
143 1.433038 2 S py 49 -1.250024 1 Zn dxy
189 1.148122 3 S dxy 152 0.746686 2 S dxy
171 0.616507 3 S py 31 0.577192 1 Zn dxy
134 -0.411115 2 S py 37 -0.336533 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.900810D-01
MO Center= -1.5D-01, 1.6D-01, -1.8D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.503208 1 Zn dxx 4 2.558655 1 Zn s
5 2.404722 1 Zn s 169 -2.129244 3 S s
132 -1.788261 2 S s 57 1.669863 1 Zn dyy
59 1.647829 1 Zn dzz 133 -1.258074 2 S px
170 1.237812 3 S px 162 -0.999672 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019561D-01
MO Center= 1.6D-02, 1.6D-01, -1.6D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709821 1 Zn dyz 58 -1.548056 1 Zn dyz
34 -1.363288 1 Zn dyz 40 0.659048 1 Zn dyz
109 0.275760 1 Zn gxxyz 116 0.275372 1 Zn gyyyz
118 0.275000 1 Zn gyzzz 46 -0.218604 1 Zn dyz
103 0.025126 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.020916D-01
MO Center= 1.7D-02, 1.6D-01, 3.1D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.369904 1 Zn dyy 53 -1.339485 1 Zn dzz
57 -0.811689 1 Zn dyy 59 0.736507 1 Zn dzz
35 0.697754 1 Zn dzz 33 -0.665161 1 Zn dyy
41 -0.338532 1 Zn dzz 39 0.320325 1 Zn dyy
162 -0.189234 3 S s 125 -0.145959 2 S s
Vector 77 Occ=0.000000D+00 E= 5.385540D-01
MO Center= -9.0D-01, 1.6D-01, 6.7D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.242968 2 S s 162 11.292003 3 S s
54 -8.293477 1 Zn dxx 4 6.053145 1 Zn s
142 4.884806 2 S px 5 4.615252 1 Zn s
179 -2.960210 3 S px 124 -2.920306 2 S s
59 2.145560 1 Zn dzz 57 2.123601 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.608837D-01
MO Center= 9.3D-01, 1.6D-01, 1.7D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.820510 3 S s 179 -3.769894 3 S px
4 3.624562 1 Zn s 5 3.375222 1 Zn s
7 -2.909225 1 Zn s 15 -2.865447 1 Zn px
57 2.280803 1 Zn dyy 59 2.281333 1 Zn dzz
18 -2.212869 1 Zn px 125 -2.217914 2 S s
Vector 79 Occ=0.000000D+00 E= 6.066678D-01
MO Center= 9.3D-02, 1.5D-01, -4.9D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.791885 1 Zn dxy 31 -1.293784 1 Zn dxy
55 -1.229315 1 Zn dxy 189 0.801059 3 S dxy
152 0.649782 2 S dxy 37 0.623614 1 Zn dxy
111 0.261380 1 Zn gxyyy 113 0.260852 1 Zn gxyzz
106 0.250455 1 Zn gxxxy 171 0.230314 3 S py
Vector 80 Occ=0.000000D+00 E= 6.085737D-01
MO Center= 6.5D-02, 1.6D-01, 4.6D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.802751 1 Zn dxz 32 -1.297196 1 Zn dxz
56 -1.250124 1 Zn dxz 190 0.772535 3 S dxz
153 0.658219 2 S dxz 38 0.624586 1 Zn dxz
112 0.262394 1 Zn gxyyz 114 0.261859 1 Zn gxzzz
107 0.251578 1 Zn gxxxz 172 0.232972 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.250271D-01
MO Center= 2.2D-01, 1.6D-01, 3.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.547575 1 Zn s 54 -12.452702 1 Zn dxx
162 9.327825 3 S s 5 -8.197467 1 Zn s
57 -7.580820 1 Zn dyy 59 -7.585396 1 Zn dzz
125 6.940886 2 S s 4 -6.380773 1 Zn s
179 -3.478476 3 S px 3 -3.277186 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.512841D-01
MO Center= 1.7D-02, 1.6D-01, 1.8D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.567352 1 Zn fxxy 16 1.552661 1 Zn py
25 -1.391286 1 Zn py 86 -1.386679 1 Zn fyyy
88 -1.382429 1 Zn fyzz 19 0.972473 1 Zn py
13 0.878000 1 Zn py 171 0.384419 3 S py
134 0.363163 2 S py 22 -0.353391 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.552681D-01
MO Center= 1.7D-02, 1.6D-01, -1.8D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.567757 1 Zn fxxz 17 1.551920 1 Zn pz
26 -1.388285 1 Zn pz 87 -1.388337 1 Zn fyyz
89 -1.383459 1 Zn fzzz 20 0.971526 1 Zn pz
14 0.877589 1 Zn pz 172 0.382399 3 S pz
135 0.362901 2 S pz 23 -0.353337 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.113382D-01
MO Center= 7.8D-02, 1.6D-01, 1.1D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.526233 1 Zn px 169 -7.130871 3 S s
132 6.264057 2 S s 170 2.192182 3 S px
15 -1.991936 1 Zn px 133 1.863440 2 S px
80 1.706028 1 Zn fxxx 83 1.675290 1 Zn fxyy
85 1.669126 1 Zn fxzz 125 1.619653 2 S s
Vector 85 Occ=0.000000D+00 E= 9.794161D-01
MO Center= 2.4D-02, 1.6D-01, 1.3D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.883313 1 Zn s 5 4.323257 1 Zn s
54 3.459017 1 Zn dxx 132 -2.855111 2 S s
7 2.709057 1 Zn s 48 -2.474009 1 Zn dxx
125 2.478109 2 S s 162 2.437543 3 S s
169 -2.145704 3 S s 57 1.856237 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.264560D+00
MO Center= -4.8D-01, 1.6D-01, -4.2D-09, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.718554 2 S s 162 -6.474753 3 S s
24 3.151876 1 Zn px 151 -3.085435 2 S dxx
154 -3.053370 2 S dyy 156 -3.045859 2 S dzz
191 2.290072 3 S dyy 193 2.294610 3 S dzz
188 2.222327 3 S dxx 123 -1.220961 2 S s
Vector 87 Occ=0.000000D+00 E= 1.341274D+00
MO Center= -7.9D-01, 1.6D-01, -1.8D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.377713 2 S py 143 -1.315088 2 S py
81 1.290615 1 Zn fxxy 137 -1.238171 2 S py
134 0.882623 2 S py 180 -0.715299 3 S py
177 0.608841 3 S py 174 -0.584743 3 S py
171 0.554607 3 S py 86 -0.511337 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.345784D+00
MO Center= -5.2D-01, 1.6D-01, 2.0D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.329418 1 Zn fxxz 141 1.260227 2 S pz
144 -1.221899 2 S pz 138 -1.137998 2 S pz
135 0.834038 2 S pz 181 -0.836281 3 S pz
178 0.754286 3 S pz 175 -0.709036 3 S pz
172 0.622894 3 S pz 87 -0.546356 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.376346D+00
MO Center= 1.7D-02, 1.6D-01, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.951184 1 Zn fxyz 74 -0.273819 1 Zn fxyz
149 0.243113 2 S dyz 186 -0.228732 3 S dyz
64 0.108672 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.376392D+00
MO Center= 1.6D-02, 1.6D-01, -1.6D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.987415 1 Zn fxyy 85 -1.963216 1 Zn fxzz
125 0.210917 2 S s 162 0.201060 3 S s
73 -0.137261 1 Zn fxyy 7 0.136111 1 Zn s
75 0.136493 1 Zn fxzz 150 -0.131146 2 S dzz
185 -0.121754 3 S dyy 54 -0.117477 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 1.384841D+00
MO Center= 1.7D-02, 1.6D-01, -4.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.458471 1 Zn fyzz 86 -0.822050 1 Zn fyyy
78 -0.166113 1 Zn fyzz 19 0.074291 1 Zn py
16 -0.069112 1 Zn py 68 0.067878 1 Zn fyzz
76 0.055290 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.384843D+00
MO Center= 1.7D-02, 1.6D-01, -4.2D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.447806 1 Zn fyyz 89 -0.832658 1 Zn fzzz
77 -0.167363 1 Zn fyyz 20 0.077666 1 Zn pz
67 0.067596 1 Zn fyyz 17 -0.064522 1 Zn pz
79 0.054036 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.432390D+00
MO Center= 4.7D-01, 1.6D-01, -1.2D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.222207 3 S s 125 12.027544 2 S s
7 6.900721 1 Zn s 54 -6.462739 1 Zn dxx
188 -4.011341 3 S dxx 191 -3.449160 3 S dyy
193 -3.456739 3 S dzz 151 -3.286546 2 S dxx
132 -2.831947 2 S s 154 -2.802807 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.442854D+00
MO Center= 1.8D-01, 1.6D-01, -4.9D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.453243 3 S pz 141 1.353331 2 S pz
175 1.303879 3 S pz 181 1.215274 3 S pz
138 -1.181357 2 S pz 144 -1.073929 2 S pz
172 -0.668409 3 S pz 135 0.564852 2 S pz
82 -0.423653 1 Zn fxxz 50 0.419553 1 Zn dxz
Vector 95 Occ=0.000000D+00 E= 1.445988D+00
MO Center= 2.5D-01, 1.6D-01, 4.2D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.422568 3 S py 140 -1.291654 2 S py
174 -1.295689 3 S py 180 -1.207516 3 S py
137 1.118273 2 S py 143 1.013960 2 S py
171 0.669563 3 S py 81 0.661591 1 Zn fxxy
134 -0.525592 2 S py 49 -0.397527 1 Zn dxy
Vector 96 Occ=0.000000D+00 E= 1.550087D+00
MO Center= -2.8D-01, 1.6D-01, -1.5D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.169683 1 Zn s 5 2.403265 1 Zn s
169 2.232452 3 S s 7 -2.114802 1 Zn s
24 -1.954357 1 Zn px 132 -1.762188 2 S s
54 1.669255 1 Zn dxx 57 1.557608 1 Zn dyy
59 1.558868 1 Zn dzz 142 -1.562233 2 S px
Vector 97 Occ=0.000000D+00 E= 1.597709D+00
MO Center= 1.3D-01, 1.6D-01, 1.4D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.416075 1 Zn s 5 11.199860 1 Zn s
7 -9.428584 1 Zn s 54 8.772930 1 Zn dxx
57 7.405900 1 Zn dyy 59 7.405440 1 Zn dzz
3 6.963997 1 Zn s 48 5.958309 1 Zn dxx
51 5.168581 1 Zn dyy 53 5.166106 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.600654D+00
MO Center= 3.4D-01, 1.6D-01, -1.3D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.755978 1 Zn fxxz 178 -1.251790 3 S pz
175 1.021187 3 S pz 181 0.996027 3 S pz
141 -0.917351 2 S pz 144 0.770994 2 S pz
138 0.737018 2 S pz 172 -0.651593 3 S pz
135 -0.521743 2 S pz 89 -0.511025 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.602185D+00
MO Center= 5.3D-01, 1.6D-01, 2.9D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.709370 1 Zn fxxy 177 -1.343269 3 S py
174 1.109010 3 S py 180 1.066823 3 S py
140 -0.839385 2 S py 4 -0.804523 1 Zn s
143 0.715575 2 S py 171 -0.691722 3 S py
137 0.669180 2 S py 5 -0.585276 1 Zn s
Vector 100 Occ=0.000000D+00 E= 1.832248D+00
MO Center= -1.5D+00, 1.6D-01, -2.2D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.970684 1 Zn dxx 48 1.767816 1 Zn dxx
162 -1.634897 3 S s 139 -1.342384 2 S px
4 1.285130 1 Zn s 125 -1.291437 2 S s
176 1.214691 3 S px 3 0.916400 1 Zn s
148 0.862784 2 S dyy 169 -0.821481 3 S s
Vector 101 Occ=0.000000D+00 E= 1.834858D+00
MO Center= -2.2D+00, 1.7D-01, 5.5D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.901477 2 S dyz 155 -1.221552 2 S dyz
84 -0.588304 1 Zn fxyz 58 0.147081 1 Zn dyz
186 -0.042597 3 S dyz
Vector 102 Occ=0.000000D+00 E= 1.839227D+00
MO Center= -9.7D-01, 1.6D-01, 2.3D-08, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.413779 1 Zn dxx 48 2.291316 1 Zn dxx
162 -1.970177 3 S s 139 -1.744796 2 S px
176 1.592947 3 S px 4 1.529473 1 Zn s
125 -1.504580 2 S s 3 1.126554 1 Zn s
169 -1.024372 3 S s 136 0.909574 2 S px
Vector 103 Occ=0.000000D+00 E= 1.902621D+00
MO Center= 2.2D+00, 1.5D-01, -1.5D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.906997 3 S dyz 192 -1.217904 3 S dyz
84 0.530793 1 Zn fxyz 58 0.151300 1 Zn dyz
149 0.073565 2 S dyz 155 -0.055498 2 S dyz
Vector 104 Occ=0.000000D+00 E= 1.904241D+00
MO Center= 2.2D+00, 1.5D-01, -2.7D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.958382 3 S dzz 185 0.945546 3 S dyy
191 -0.608791 3 S dyy 193 0.607538 3 S dzz
83 0.370057 1 Zn fxyy 24 0.238651 1 Zn px
169 -0.234756 3 S s 85 -0.160086 1 Zn fxzz
132 0.149577 2 S s 139 -0.103695 2 S px
Vector 105 Occ=0.000000D+00 E= 1.961878D+00
MO Center= 4.0D-01, 1.6D-01, -3.0D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.040246 1 Zn px 169 -3.946112 3 S s
132 3.880148 2 S s 125 2.168217 2 S s
85 2.140998 1 Zn fxzz 83 2.117749 1 Zn fxyy
176 -1.845145 3 S px 15 -1.375259 1 Zn px
18 -1.030770 1 Zn px 188 1.003019 3 S dxx
Vector 106 Occ=0.000000D+00 E= 2.001031D+00
MO Center= -1.9D+00, 1.7D-01, 1.1D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.837114 2 S dxy 152 -1.577949 2 S dxy
81 0.900027 1 Zn fxxy 55 -0.457031 1 Zn dxy
49 -0.392332 1 Zn dxy 86 -0.366823 1 Zn fyyy
88 -0.367746 1 Zn fyzz 37 -0.356936 1 Zn dxy
31 0.345171 1 Zn dxy 143 -0.310549 2 S py
Vector 107 Occ=0.000000D+00 E= 2.010471D+00
MO Center= -1.9D+00, 1.7D-01, -4.2D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.820660 2 S dxz 153 -1.559624 2 S dxz
82 0.923066 1 Zn fxxz 56 -0.425730 1 Zn dxz
87 -0.376588 1 Zn fyyz 89 -0.377464 1 Zn fzzz
50 -0.361724 1 Zn dxz 38 -0.326747 1 Zn dxz
32 0.317190 1 Zn dxz 144 -0.291749 2 S pz
Vector 108 Occ=0.000000D+00 E= 2.055704D+00
MO Center= 1.8D+00, 1.5D-01, -2.8D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.842560 3 S dxz 190 -1.641411 3 S dxz
38 -0.948938 1 Zn dxz 32 0.864889 1 Zn dxz
50 -0.864772 1 Zn dxz 82 -0.595714 1 Zn fxxz
56 -0.502880 1 Zn dxz 153 -0.417193 2 S dxz
147 0.413129 2 S dxz 181 0.387916 3 S pz
Vector 109 Occ=0.000000D+00 E= 2.060861D+00
MO Center= 1.9D+00, 1.5D-01, 2.3D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.852975 3 S dxy 189 -1.646954 3 S dxy
37 -0.993604 1 Zn dxy 31 0.900644 1 Zn dxy
49 -0.881112 1 Zn dxy 81 -0.628352 1 Zn fxxy
55 -0.460495 1 Zn dxy 180 0.369107 3 S py
111 -0.354765 1 Zn gxyyy 113 -0.354942 1 Zn gxyzz
Vector 110 Occ=0.000000D+00 E= 2.085250D+00
MO Center= 1.7D-02, 1.6D-01, -4.7D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.677760 1 Zn dyz 34 -3.923598 1 Zn dyz
52 2.359021 1 Zn dyz 109 1.509267 1 Zn gxxyz
116 1.508137 1 Zn gyyyz 118 1.509629 1 Zn gyzzz
46 -1.369722 1 Zn dyz 58 -0.786532 1 Zn dyz
94 0.212952 1 Zn gxxyz 101 0.213384 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.085283D+00
MO Center= 1.7D-02, 1.6D-01, 1.0D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351116 1 Zn dyy 41 -2.326513 1 Zn dzz
33 -1.969309 1 Zn dyy 35 1.954194 1 Zn dzz
51 1.177089 1 Zn dyy 53 -1.181961 1 Zn dzz
115 0.759267 1 Zn gyyyy 108 0.753577 1 Zn gxxyy
110 -0.755645 1 Zn gxxzz 119 -0.749565 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.161321D+00
MO Center= 6.3D-02, 1.6D-01, -1.3D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.790199 1 Zn dxy 31 -4.064263 1 Zn dxy
49 2.726197 1 Zn dxy 111 1.533666 1 Zn gxyyy
113 1.535447 1 Zn gxyzz 106 1.524147 1 Zn gxxxy
43 -1.405975 1 Zn dxy 55 -1.359297 1 Zn dxy
183 0.318347 3 S dxy 180 0.313313 3 S py
Vector 113 Occ=0.000000D+00 E= 2.164343D+00
MO Center= 5.3D-02, 1.6D-01, 1.3D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.800082 1 Zn dxz 32 -4.073759 1 Zn dxz
50 2.736055 1 Zn dxz 112 1.535761 1 Zn gxyyz
114 1.537550 1 Zn gxzzz 107 1.526020 1 Zn gxxxz
44 -1.408719 1 Zn dxz 56 -1.354309 1 Zn dxz
181 0.308432 3 S pz 144 -0.295787 2 S pz
Vector 114 Occ=0.000000D+00 E= 2.215193D+00
MO Center= -2.6D-01, 1.6D-01, -9.4D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.660278 1 Zn dxx 4 -3.714725 1 Zn s
5 -3.275442 1 Zn s 139 -2.511487 2 S px
125 -2.392877 2 S s 176 2.283726 3 S px
162 -2.157150 3 S s 36 2.097171 1 Zn dxx
35 1.827111 1 Zn dzz 33 1.803742 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.309369D+00
MO Center= 1.5D-01, 1.6D-01, -1.8D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.323613 1 Zn px 162 -2.289011 3 S s
125 1.914059 2 S s 18 1.777153 1 Zn px
83 -1.780432 1 Zn fxyy 85 -1.781971 1 Zn fxzz
176 1.756467 3 S px 188 -1.366783 3 S dxx
124 -1.107544 2 S s 139 1.102582 2 S px
Vector 116 Occ=0.000000D+00 E= 2.472055D+00
MO Center= 2.0D-01, 1.6D-01, -1.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.539720 3 S s 125 3.951828 2 S s
54 -3.879035 1 Zn dxx 36 2.446500 1 Zn dxx
7 -2.266043 1 Zn s 30 -2.261660 1 Zn dxx
169 1.820457 3 S s 161 -1.574751 3 S s
179 -1.428283 3 S px 132 1.390819 2 S s
Vector 117 Occ=0.000000D+00 E= 3.564336D+00
MO Center= -8.6D-01, 1.6D-01, -1.4D-11, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.854407 2 S s 124 6.210036 2 S s
161 -4.016827 3 S s 162 -3.432667 3 S s
151 -3.038475 2 S dxx 154 -2.982982 2 S dyy
156 -2.981073 2 S dzz 123 -2.566274 2 S s
145 -2.312698 2 S dxx 148 -2.307295 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.687226D+00
MO Center= 7.8D-01, 1.5D-01, -7.2D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.380271 3 S s 125 7.203517 2 S s
161 5.993155 3 S s 7 5.654178 1 Zn s
124 4.026186 2 S s 54 -3.878978 1 Zn dxx
188 -3.609485 3 S dxx 191 -3.422434 3 S dyy
193 -3.423978 3 S dzz 160 -2.727793 3 S s
Vector 119 Occ=0.000000D+00 E= 3.737222D+00
MO Center= 1.7D-02, 1.6D-01, 1.4D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.464688 1 Zn fxxy 76 1.412981 1 Zn fyyy
78 1.408007 1 Zn fyzz 13 -1.218100 1 Zn py
86 -0.937371 1 Zn fyyy 88 -0.935519 1 Zn fyzz
81 -0.924308 1 Zn fxxy 16 0.544108 1 Zn py
25 -0.510022 1 Zn py 22 -0.398508 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.740227D+00
MO Center= 1.7D-02, 1.6D-01, -1.2D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464899 1 Zn fxxz 77 1.414291 1 Zn fyyz
79 1.409321 1 Zn fzzz 14 -1.216534 1 Zn pz
87 -0.939040 1 Zn fyyz 89 -0.937180 1 Zn fzzz
82 -0.925865 1 Zn fxxz 17 0.544979 1 Zn pz
26 -0.509971 1 Zn pz 23 -0.397472 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940131D+00
MO Center= 8.1D-02, 1.6D-01, 1.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.355207 1 Zn px 162 -1.791979 3 S s
132 1.732790 2 S s 161 -1.671994 3 S s
169 -1.599739 3 S s 73 -1.518087 1 Zn fxyy
75 -1.509734 1 Zn fxzz 70 -1.241806 1 Zn fxxx
12 1.180014 1 Zn px 124 1.121061 2 S s
Vector 122 Occ=0.000000D+00 E= 4.193008D+00
MO Center= 1.0D-02, 1.6D-01, -6.1D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.477799 1 Zn s 3 14.642528 1 Zn s
48 11.370285 1 Zn dxx 51 11.010213 1 Zn dyy
53 11.009905 1 Zn dzz 6 -10.601043 1 Zn s
5 9.306901 1 Zn s 7 -6.328748 1 Zn s
54 6.213088 1 Zn dxx 57 6.139931 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665600D+00
MO Center= 1.7D-02, 1.6D-01, 1.4D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.833832 1 Zn fyzz 88 -1.563120 1 Zn fyzz
76 -0.946300 1 Zn fyyy 86 0.526870 1 Zn fyyy
68 0.158664 1 Zn fyzz 66 -0.052998 1 Zn fyyy
19 -0.038937 1 Zn py 16 0.034699 1 Zn py
Vector 124 Occ=0.000000D+00 E= 4.665600D+00
MO Center= 1.7D-02, 1.6D-01, 1.4D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.837000 1 Zn fyyz 87 -1.565289 1 Zn fyyz
79 -0.943133 1 Zn fzzz 89 0.524702 1 Zn fzzz
67 0.158735 1 Zn fyyz 69 -0.052927 1 Zn fzzz
20 -0.038599 1 Zn pz 17 0.034124 1 Zn pz
74 0.026128 1 Zn fxyz
Vector 125 Occ=0.000000D+00 E= 4.675134D+00
MO Center= 1.7D-02, 1.6D-01, 7.5D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635167 1 Zn fxyz 84 -2.584041 1 Zn fxyz
64 0.259967 1 Zn fxyz 192 0.083367 3 S dyz
155 -0.073639 2 S dyz 186 -0.044342 3 S dyz
149 0.040430 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675144D+00
MO Center= 1.7D-02, 1.6D-01, 1.7D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.318857 1 Zn fxyy 75 -2.316288 1 Zn fxzz
83 -1.294800 1 Zn fxyy 85 1.289252 1 Zn fxzz
63 0.129917 1 Zn fxyy 65 -0.130049 1 Zn fxzz
191 0.042966 3 S dyy 193 -0.040467 3 S dzz
154 -0.038464 2 S dyy 156 0.035176 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790829D+00
MO Center= 1.9D-02, 1.6D-01, -4.0D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.969036 1 Zn fxxy 81 -1.802834 1 Zn fxxy
78 -0.773027 1 Zn fyzz 76 -0.757064 1 Zn fyyy
88 0.563229 1 Zn fyzz 86 0.554335 1 Zn fyyy
189 -0.280161 3 S dxy 152 0.254562 2 S dxy
61 0.169555 1 Zn fxxy 177 0.142144 3 S py
Vector 128 Occ=0.000000D+00 E= 4.792636D+00
MO Center= 1.9D-02, 1.6D-01, 4.0D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.968564 1 Zn fxxz 82 -1.803082 1 Zn fxxz
79 -0.765518 1 Zn fzzz 77 -0.749827 1 Zn fyyz
89 0.559221 1 Zn fzzz 87 0.550479 1 Zn fyyz
190 -0.279794 3 S dxz 153 0.255037 2 S dxz
62 0.169729 1 Zn fxxz 178 0.141750 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092043D+00
MO Center= 1.7D-02, 1.6D-01, 3.2D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.978574 1 Zn fxyy 85 1.984874 1 Zn fxzz
75 -1.717344 1 Zn fxzz 73 -1.706984 1 Zn fxyy
70 1.469408 1 Zn fxxx 15 -1.189689 1 Zn px
24 1.181964 1 Zn px 162 1.079633 3 S s
169 -1.082940 3 S s 132 0.908867 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993270D+00
MO Center= 1.7D-02, 1.6D-01, -2.3D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.290352 1 Zn dyz 40 -3.932915 1 Zn dyz
109 -3.378882 1 Zn gxxyz 116 -3.392419 1 Zn gyyyz
118 -3.388832 1 Zn gyzzz 46 1.671893 1 Zn dyz
52 -1.348253 1 Zn dyz 58 0.400158 1 Zn dyz
94 -0.064855 1 Zn gxxyz 103 -0.062954 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993277D+00
MO Center= 1.7D-02, 1.6D-01, -9.0D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.652694 1 Zn dyy 35 -2.637620 1 Zn dzz
39 -1.979680 1 Zn dyy 41 1.953212 1 Zn dzz
115 -1.705956 1 Zn gyyyy 108 -1.693437 1 Zn gxxyy
110 1.685396 1 Zn gxxzz 119 1.684641 1 Zn gzzzz
45 0.844248 1 Zn dyy 47 -0.827631 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051442D+00
MO Center= 1.6D-02, 1.6D-01, -1.8D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519748 1 Zn dxy 37 -4.161470 1 Zn dxy
111 -3.508745 1 Zn gxyyy 113 -3.505249 1 Zn gxyzz
106 -3.414697 1 Zn gxxxy 43 1.752975 1 Zn dxy
49 -1.620056 1 Zn dxy 55 0.663161 1 Zn dxy
180 -0.110760 3 S py 143 0.108548 2 S py
Vector 133 Occ=0.000000D+00 E= 6.053528D+00
MO Center= 1.6D-02, 1.6D-01, 1.7D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.521111 1 Zn dxz 38 -4.162989 1 Zn dxz
112 -3.510029 1 Zn gxyyz 114 -3.506541 1 Zn gxzzz
107 -3.416122 1 Zn gxxxz 44 1.753459 1 Zn dxz
50 -1.620665 1 Zn dxz 56 0.663170 1 Zn dxz
181 -0.110772 3 S pz 144 0.108532 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213645D+00
MO Center= 1.9D-02, 1.6D-01, -1.0D-10, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.595088 1 Zn dxx 36 -2.868096 1 Zn dxx
54 2.279030 1 Zn dxx 162 -2.188407 3 S s
105 -2.103445 1 Zn gxxxx 117 2.109894 1 Zn gyyzz
125 -1.900923 2 S s 35 -1.810818 1 Zn dzz
33 -1.785835 1 Zn dyy 48 -1.521535 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082661D+00
MO Center= 1.7D-02, 1.6D-01, -1.5D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.879301 1 Zn gyyzz 115 -0.872049 1 Zn gyyyy
102 -0.709016 1 Zn gyyzz 108 0.698251 1 Zn gxxyy
119 -0.664652 1 Zn gzzzz 110 -0.561458 1 Zn gxxzz
4 -0.456579 1 Zn s 48 -0.169166 1 Zn dxx
51 -0.165174 1 Zn dyy 53 -0.165740 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082686D+00
MO Center= 1.7D-02, 1.6D-01, -1.5D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.416638 1 Zn gyyyz 118 -2.997452 1 Zn gyzzz
109 -1.273069 1 Zn gxxyz 101 -0.526060 1 Zn gyyyz
103 0.460589 1 Zn gyzzz 94 0.195379 1 Zn gxxyz
112 0.055744 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084471D+00
MO Center= 1.7D-02, 1.6D-01, -2.1D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.740072 1 Zn gxyzz 111 -2.451073 1 Zn gxyyy
98 -1.035552 1 Zn gxyzz 96 0.378174 1 Zn gxyyy
106 0.217095 1 Zn gxxxy 91 -0.032158 1 Zn gxxxy
117 -0.031806 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084478D+00
MO Center= 1.7D-02, 1.6D-01, -1.8D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.026932 1 Zn gxyyz 114 -2.168971 1 Zn gxzzz
97 -1.081853 1 Zn gxyyz 99 0.332604 1 Zn gxzzz
107 -0.184351 1 Zn gxxxz 109 0.042962 1 Zn gxxyz
116 -0.028714 1 Zn gyyyz 92 0.027278 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085168D+00
MO Center= 1.8D-02, 1.6D-01, 2.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.665017 1 Zn gxxyy 110 -3.613739 1 Zn gxxzz
117 -0.858148 1 Zn gyyzz 119 0.729605 1 Zn gzzzz
93 -0.573870 1 Zn gxxyy 95 0.544995 1 Zn gxxzz
115 -0.478618 1 Zn gyyyy 102 0.122735 1 Zn gyyzz
104 -0.117320 1 Zn gzzzz 4 0.092487 1 Zn s
Vector 140 Occ=0.000000D+00 E= 7.085185D+00
MO Center= 1.8D-02, 1.6D-01, 3.8D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.277153 1 Zn gxxyz 118 -1.768467 1 Zn gyzzz
94 -1.118616 1 Zn gxxyz 116 -0.647469 1 Zn gyyyz
103 0.272945 1 Zn gyzzz 101 0.100524 1 Zn gyyyz
112 -0.052734 1 Zn gxyyz 107 0.032400 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.096044D+00
MO Center= 1.8D-02, 1.6D-01, 4.1D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548325 1 Zn gxxxy 113 -2.952613 1 Zn gxyzz
111 -2.392424 1 Zn gxyyy 91 -0.528773 1 Zn gxxxy
98 0.468694 1 Zn gxyzz 96 0.382647 1 Zn gxyyy
31 -0.145076 1 Zn dxy 37 0.123047 1 Zn dxy
49 0.092260 1 Zn dxy 189 0.084273 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098110D+00
MO Center= 1.8D-02, 1.6D-01, -3.7D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549508 1 Zn gxxxz 114 -2.653758 1 Zn gxzzz
112 -2.178266 1 Zn gxyyz 92 -0.528929 1 Zn gxxxz
99 0.422476 1 Zn gxzzz 97 0.349458 1 Zn gxyyz
32 -0.143871 1 Zn dxz 38 0.122255 1 Zn dxz
50 0.091959 1 Zn dxz 190 0.084184 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178743D+00
MO Center= 1.7D-02, 1.6D-01, 1.1D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.868750 1 Zn gxxzz 108 2.765863 1 Zn gxxyy
105 -1.510273 1 Zn gxxxx 117 -0.976792 1 Zn gyyzz
3 0.741504 1 Zn s 48 -0.670643 1 Zn dxx
5 0.643891 1 Zn s 4 0.640437 1 Zn s
95 -0.607271 1 Zn gxxzz 93 -0.591661 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045980D+00
MO Center= 1.8D-02, 1.6D-01, -8.6D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.382913 1 Zn s 3 27.333973 1 Zn s
6 -24.371121 1 Zn s 48 20.212851 1 Zn dxx
51 19.799980 1 Zn dyy 53 19.799305 1 Zn dzz
108 -17.453945 1 Zn gxxyy 110 -17.454532 1 Zn gxxzz
117 -17.448045 1 Zn gyyzz 39 -11.916905 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200616D+01
MO Center= -1.6D+00, 1.6D-01, -6.8D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.752340 2 S s 125 3.792112 2 S s
122 -2.953970 2 S s 145 -2.261319 2 S dxx
148 -2.250676 2 S dyy 150 -2.251102 2 S dzz
161 -1.960107 3 S s 154 -1.707632 2 S dyy
156 -1.707443 2 S dzz 151 -1.677341 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.208854D+01
MO Center= 1.6D+00, 1.5D-01, -1.7D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.703515 3 S s 162 4.630542 3 S s
159 -2.953135 3 S s 125 2.570750 2 S s
182 -2.298185 3 S dxx 185 -2.293408 3 S dyy
187 -2.291825 3 S dzz 7 2.101770 1 Zn s
124 1.860685 2 S s 188 -1.865716 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542199D+01
MO Center= 1.7D-02, 1.6D-01, 3.9D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.519087 1 Zn gxxyy 115 1.510469 1 Zn gyyyy
119 -1.466471 1 Zn gzzzz 110 -1.457372 1 Zn gxxzz
39 1.351963 1 Zn dyy 41 -1.322902 1 Zn dzz
95 0.934201 1 Zn gxxzz 100 -0.924367 1 Zn gyyyy
104 0.926121 1 Zn gzzzz 93 -0.914073 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542200D+01
MO Center= 1.7D-02, 1.6D-01, 2.1D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.976522 1 Zn gxxyz 116 2.977157 1 Zn gyyyz
118 2.976848 1 Zn gyzzz 40 2.674918 1 Zn dyz
94 -1.848318 1 Zn gxxyz 101 -1.851057 1 Zn gyyyz
103 -1.849995 1 Zn gyzzz 34 -1.482938 1 Zn dyz
52 0.677202 1 Zn dyz 46 0.423778 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546371D+01
MO Center= -1.4D-01, 1.6D-01, 2.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.676655 1 Zn py 22 6.545868 1 Zn py
71 -5.323108 1 Zn fxxy 76 -5.308606 1 Zn fyyy
78 -5.306855 1 Zn fyzz 16 3.964719 1 Zn py
81 -3.472055 1 Zn fxxy 86 -3.477685 1 Zn fyyy
88 -3.478393 1 Zn fyzz 19 2.750159 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546467D+01
MO Center= -1.2D-01, 1.6D-01, -2.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.491256 1 Zn pz 23 5.535084 1 Zn pz
72 -4.500202 1 Zn fxxz 77 -4.489782 1 Zn fyyz
79 -4.488430 1 Zn fzzz 17 3.352615 1 Zn pz
82 -2.935932 1 Zn fxxz 87 -2.940433 1 Zn fyyz
89 -2.940985 1 Zn fzzz 107 2.714217 1 Zn gxxxz
Vector 151 Occ=0.000000D+00 E= 1.546760D+01
MO Center= 1.7D-01, 1.6D-01, 2.2D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.230179 1 Zn py 22 10.428739 1 Zn py
71 -8.494183 1 Zn fxxy 76 -8.454316 1 Zn fyyy
78 -8.450447 1 Zn fyzz 16 6.315023 1 Zn py
81 -5.529696 1 Zn fxxy 86 -5.540432 1 Zn fyyy
88 -5.541991 1 Zn fyzz 19 4.380635 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.546905D+01
MO Center= 1.6D-01, 1.6D-01, -2.5D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.898577 1 Zn pz 23 10.998798 1 Zn pz
72 -8.957153 1 Zn fxxz 77 -8.918817 1 Zn fyyz
79 -8.914833 1 Zn fzzz 17 6.660215 1 Zn pz
82 -5.832263 1 Zn fxxz 87 -5.842350 1 Zn fyyz
89 -5.843963 1 Zn fzzz 20 4.620169 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556864D+01
MO Center= -2.9D-02, 1.6D-01, -1.3D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.070136 1 Zn px 21 12.086562 1 Zn px
73 -9.986510 1 Zn fxyy 75 -9.959058 1 Zn fxzz
70 -9.679606 1 Zn fxxx 15 7.204076 1 Zn px
80 -6.326664 1 Zn fxxx 83 -6.223593 1 Zn fxyy
85 -6.234871 1 Zn fxzz 18 4.898086 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558465D+01
MO Center= 3.9D-02, 1.6D-01, 7.5D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.213046 1 Zn gyyzz 48 -1.608907 1 Zn dxx
119 1.614658 1 Zn gzzzz 115 1.598503 1 Zn gyyyy
6 1.514874 1 Zn s 36 -1.402484 1 Zn dxx
41 1.377210 1 Zn dzz 39 1.362784 1 Zn dyy
35 -1.261181 1 Zn dzz 33 -1.252863 1 Zn dyy
Vector 155 Occ=0.000000D+00 E= 1.560454D+01
MO Center= 1.7D-02, 1.6D-01, -1.4D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.601929 1 Zn fyzz 78 -1.519980 1 Zn fyzz
66 -0.874757 1 Zn fyyy 88 0.600314 1 Zn fyzz
76 0.483447 1 Zn fyyy 86 -0.220764 1 Zn fyyy
71 -0.030819 1 Zn fxxy 13 0.029268 1 Zn py
Vector 156 Occ=0.000000D+00 E= 1.560454D+01
MO Center= 1.7D-02, 1.6D-01, -1.2D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.613099 1 Zn fyyz 77 -1.485593 1 Zn fyyz
69 -0.863588 1 Zn fzzz 87 0.628944 1 Zn fyyz
79 0.517834 1 Zn fzzz 89 -0.192134 1 Zn fzzz
72 0.030313 1 Zn fxxz 14 -0.028365 1 Zn pz
17 -0.026533 1 Zn pz 23 -0.025122 1 Zn pz
Vector 157 Occ=0.000000D+00 E= 1.561086D+01
MO Center= 1.8D-02, 1.6D-01, -1.3D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258566 1 Zn fxyz 74 -2.459334 1 Zn fxyz
84 1.015222 1 Zn fxyz 192 -0.026437 3 S dyz
Vector 158 Occ=0.000000D+00 E= 1.561086D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.132605 1 Zn fxyy 65 -2.125614 1 Zn fxzz
75 1.341263 1 Zn fxzz 73 -1.117874 1 Zn fxyy
83 0.578344 1 Zn fxyy 85 -0.436798 1 Zn fxzz
12 -0.158719 1 Zn px 21 -0.136162 1 Zn px
70 0.109652 1 Zn fxxx 15 -0.081561 1 Zn px
Vector 159 Occ=0.000000D+00 E= 1.564481D+01
MO Center= 4.0D-02, 1.6D-01, -1.3D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.718031 1 Zn gxxyy 110 7.729374 1 Zn gxxzz
117 7.284189 1 Zn gyyzz 6 7.126302 1 Zn s
4 -4.776868 1 Zn s 30 -4.106376 1 Zn dxx
105 4.086351 1 Zn gxxxx 33 -3.797436 1 Zn dyy
35 -3.803534 1 Zn dzz 51 -3.703054 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566864D+01
MO Center= 1.6D-02, 1.6D-01, 5.1D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706681 1 Zn fxxy 71 -1.361735 1 Zn fxxy
81 0.864557 1 Zn fxxy 68 -0.679140 1 Zn fyzz
66 -0.655862 1 Zn fyyy 78 0.651544 1 Zn fyzz
76 0.638105 1 Zn fyyy 13 -0.331511 1 Zn py
22 -0.303970 1 Zn py 16 -0.152425 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.566877D+01
MO Center= 1.6D-02, 1.6D-01, -5.1D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.706838 1 Zn fxxz 72 -1.364418 1 Zn fxxz
82 0.863180 1 Zn fxxz 69 -0.667620 1 Zn fzzz
67 -0.644478 1 Zn fyyz 79 0.642615 1 Zn fzzz
77 0.629256 1 Zn fyyz 14 -0.328248 1 Zn pz
23 -0.301082 1 Zn pz 17 -0.150815 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.583932D+01
MO Center= 1.8D-02, 1.6D-01, 1.8D-11, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.994342 1 Zn px 70 -2.687147 1 Zn fxxx
21 2.339441 1 Zn px 83 -2.046019 1 Zn fxyy
85 -2.046957 1 Zn fxzz 15 1.886862 1 Zn px
63 -1.723031 1 Zn fxyy 65 -1.726423 1 Zn fxzz
18 1.292761 1 Zn px 60 0.989449 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.700860D+01
MO Center= -2.1D+00, 1.7D-01, -4.1D-10, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.355916 2 S py 127 -1.192500 2 S py
137 -0.938463 2 S py 140 0.585247 2 S py
143 -0.411056 2 S py 134 0.251108 2 S py
167 -0.240336 3 S py 164 0.212390 3 S py
174 0.161878 3 S py 71 0.109072 1 Zn fxxy
Vector 164 Occ=0.000000D+00 E= 1.701502D+01
MO Center= -2.0D+00, 1.7D-01, 4.9D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.342798 2 S pz 128 -1.180880 2 S pz
138 -0.929334 2 S pz 141 0.578998 2 S pz
144 -0.405445 2 S pz 168 -0.305440 3 S pz
165 0.269528 3 S pz 135 0.246156 2 S pz
175 0.207015 3 S pz 178 -0.120506 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.706751D+01
MO Center= 2.0D+00, 1.5D-01, -8.7D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.343446 3 S pz 165 -1.180865 3 S pz
175 -0.933160 3 S pz 178 0.586984 3 S pz
181 -0.419707 3 S pz 131 0.307061 2 S pz
128 -0.269001 2 S pz 172 0.269732 3 S pz
138 -0.217461 2 S pz 72 0.163116 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707458D+01
MO Center= 2.1D+00, 1.5D-01, 2.6D-11, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.356230 3 S py 164 -1.192642 3 S py
174 -0.942262 3 S py 177 0.591989 3 S py
180 -0.422192 3 S py 171 0.269784 3 S py
130 0.242032 2 S py 127 -0.211839 2 S py
137 -0.172410 2 S py 71 0.157491 1 Zn fxxy
Vector 167 Occ=0.000000D+00 E= 1.725000D+01
MO Center= -6.3D-01, 1.6D-01, -3.4D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.123187 2 S px 24 1.047043 1 Zn px
169 -1.012739 3 S s 126 0.971063 2 S px
12 -0.885397 1 Zn px 136 0.869633 2 S px
132 0.847733 2 S s 166 -0.838515 3 S px
139 -0.735493 2 S px 163 0.727022 3 S px
Vector 168 Occ=0.000000D+00 E= 1.744130D+01
MO Center= 6.1D-01, 1.5D-01, -4.8D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.561085 3 S s 125 1.430772 2 S s
166 -1.136353 3 S px 54 -0.987635 1 Zn dxx
176 -0.978178 3 S px 163 0.972066 3 S px
173 0.938678 3 S px 129 0.852531 2 S px
139 0.765728 2 S px 7 -0.734214 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.934761D+01
MO Center= 1.7D-02, 1.6D-01, -3.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.701837 1 Zn gyyzz 117 -3.088286 1 Zn gyyzz
100 -1.045907 1 Zn gyyyy 104 -0.852719 1 Zn gzzzz
93 0.586132 1 Zn gxxyy 95 -0.574878 1 Zn gxxzz
115 0.576515 1 Zn gyyyy 119 0.471762 1 Zn gzzzz
110 0.328083 1 Zn gxxzz 108 -0.304195 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934761D+01
MO Center= 1.7D-02, 1.6D-01, -3.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.993299 1 Zn gyyyz 103 -3.607304 1 Zn gyzzz
116 -2.172968 1 Zn gyyyz 118 1.963670 1 Zn gyzzz
94 -1.159863 1 Zn gxxyz 109 0.631653 1 Zn gxxyz
97 0.064996 1 Zn gxyyz 112 -0.035373 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.934913D+01
MO Center= 1.7D-02, 1.6D-01, -3.6D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.993034 1 Zn gxyzz 113 -4.351103 1 Zn gxyzz
96 -2.842219 1 Zn gxyyy 111 1.546089 1 Zn gxyyy
91 0.178712 1 Zn gxxxy 106 -0.098314 1 Zn gxxxy
102 -0.037422 1 Zn gyyzz 93 -0.035029 1 Zn gxxyy
95 0.030220 1 Zn gxxzz
Vector 172 Occ=0.000000D+00 E= 1.934913D+01
MO Center= 1.7D-02, 1.6D-01, -3.5D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.251662 1 Zn gxyyz 112 -4.490281 1 Zn gxyyz
99 -2.584966 1 Zn gxzzz 114 1.407659 1 Zn gxzzz
92 -0.166365 1 Zn gxxxz 107 0.091534 1 Zn gxxxz
94 0.065042 1 Zn gxxyz 101 -0.036173 1 Zn gyyyz
109 -0.035405 1 Zn gxxyz
Vector 173 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, 5.9D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.340103 1 Zn gxxyy 95 -4.277973 1 Zn gxxzz
108 -2.365066 1 Zn gxxyy 110 2.326005 1 Zn gxxzz
104 0.841674 1 Zn gzzzz 102 -0.776497 1 Zn gyyzz
100 -0.594072 1 Zn gyyyy 119 -0.459452 1 Zn gzzzz
117 0.419390 1 Zn gyyzz 115 0.321461 1 Zn gyyyy
Vector 174 Occ=0.000000D+00 E= 1.935043D+01
MO Center= 1.7D-02, 1.6D-01, 6.2D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.618535 1 Zn gxxyz 109 -4.691323 1 Zn gxxyz
103 -1.947358 1 Zn gyzzz 118 1.059366 1 Zn gyzzz
101 -0.924291 1 Zn gyyyz 116 0.502547 1 Zn gyyyz
97 -0.078890 1 Zn gxyyz 112 0.042939 1 Zn gxyyz
92 0.038416 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935804D+01
MO Center= 1.7D-02, 1.6D-01, -3.9D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.102641 1 Zn gxxxy 98 -3.419772 1 Zn gxyzz
96 -2.947202 1 Zn gxyyy 106 -2.252609 1 Zn gxxxy
113 1.848407 1 Zn gxyzz 111 1.591108 1 Zn gxyyy
93 -0.095201 1 Zn gxxyy 108 0.051609 1 Zn gxxyy
37 -0.037336 1 Zn dxy 189 -0.035158 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.935873D+01
MO Center= 1.7D-02, 1.6D-01, 4.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.103451 1 Zn gxxxz 99 -3.176202 1 Zn gxzzz
97 -2.736272 1 Zn gxyyz 107 -2.253046 1 Zn gxxxz
114 1.716081 1 Zn gxzzz 112 1.476546 1 Zn gxyyz
94 -0.079751 1 Zn gxxyz 109 0.043560 1 Zn gxxyz
38 -0.037181 1 Zn dxz 190 -0.035156 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941120D+01
MO Center= 1.7D-02, 1.6D-01, -3.2D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.894590 1 Zn gxxzz 93 3.822131 1 Zn gxxyy
110 -2.182141 1 Zn gxxzz 108 -2.142538 1 Zn gxxyy
90 -1.324108 1 Zn gxxxx 102 -0.990209 1 Zn gyyzz
105 0.755316 1 Zn gxxxx 104 -0.502124 1 Zn gzzzz
48 0.497128 1 Zn dxx 100 -0.489933 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488808D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073208 1 Zn py 71 -4.078347 1 Zn fxxy
76 -4.082894 1 Zn fyyy 78 -4.082923 1 Zn fyzz
61 -3.744923 1 Zn fxxy 66 -3.743193 1 Zn fyyy
68 -3.743196 1 Zn fyzz 22 2.948147 1 Zn py
10 1.761052 1 Zn py 16 1.751409 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.488918D+01
MO Center= 1.7D-02, 1.6D-01, 1.9D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073807 1 Zn pz 72 -4.078748 1 Zn fxxz
77 -4.083296 1 Zn fyyz 79 -4.083281 1 Zn fzzz
62 -3.744958 1 Zn fxxz 67 -3.743246 1 Zn fyyz
69 -3.743263 1 Zn fzzz 23 2.948590 1 Zn pz
11 1.761101 1 Zn pz 17 1.751678 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502880D+01
MO Center= 1.8D-02, 1.6D-01, 2.3D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.260117 1 Zn px 70 -4.233030 1 Zn fxxx
73 -4.185604 1 Zn fxyy 75 -4.185630 1 Zn fxzz
60 -3.752626 1 Zn fxxx 63 -3.768049 1 Zn fxyy
65 -3.768033 1 Zn fxzz 21 3.085204 1 Zn px
15 1.865422 1 Zn px 9 1.775696 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134604D+01
MO Center= 1.7D-02, 1.6D-01, -4.7D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.357713 1 Zn dyy 47 -11.232712 1 Zn dzz
33 -8.642034 1 Zn dyy 35 8.541982 1 Zn dzz
95 -7.333790 1 Zn gxxzz 100 7.337609 1 Zn gyyyy
93 7.259034 1 Zn gxxyy 104 -7.255329 1 Zn gzzzz
110 -5.425205 1 Zn gxxzz 115 5.430809 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134605D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591448 1 Zn dyz 34 -17.184795 1 Zn dyz
94 14.593484 1 Zn gxxyz 101 14.593577 1 Zn gyyyz
103 14.593619 1 Zn gyzzz 109 10.798955 1 Zn gxxyz
116 10.798883 1 Zn gyyyz 118 10.798850 1 Zn gyzzz
40 -9.562487 1 Zn dyz 52 0.297472 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136482D+01
MO Center= 1.7D-02, 1.6D-01, -2.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581901 1 Zn dxy 31 -17.237842 1 Zn dxy
91 14.593015 1 Zn gxxxy 96 14.595891 1 Zn gxyyy
98 14.595964 1 Zn gxyzz 106 10.828394 1 Zn gxxxy
111 10.824426 1 Zn gxyyy 113 10.824372 1 Zn gxyzz
37 -9.516008 1 Zn dxy 49 0.348049 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136510D+01
MO Center= 1.7D-02, 1.6D-01, 2.2D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582574 1 Zn dxz 32 -17.238275 1 Zn dxz
92 14.593467 1 Zn gxxxz 97 14.596314 1 Zn gxyyz
99 14.596387 1 Zn gxzzz 107 10.828644 1 Zn gxxxz
112 10.824695 1 Zn gxyyz 114 10.824641 1 Zn gxzzz
38 -9.516366 1 Zn dxz 50 0.348025 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140532D+01
MO Center= 1.7D-02, 1.6D-01, -5.5D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027425 1 Zn dxx 30 -10.009856 1 Zn dxx
102 -8.469331 1 Zn gyyzz 90 8.406438 1 Zn gxxxx
47 -6.610370 1 Zn dzz 45 -6.395897 1 Zn dyy
117 -6.347132 1 Zn gyyzz 105 6.268388 1 Zn gxxxx
36 -5.434363 1 Zn dxx 35 5.133187 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674056D+01
MO Center= 1.7D-02, 1.6D-01, -1.4D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978156 1 Zn gxxyy 110 27.979251 1 Zn gxxzz
117 27.972908 1 Zn gyyzz 30 -21.148310 1 Zn dxx
33 -21.147933 1 Zn dyy 35 -21.149665 1 Zn dzz
93 20.627903 1 Zn gxxyy 95 20.629359 1 Zn gxxzz
102 20.624421 1 Zn gyyzz 6 17.223495 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430591D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-12, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955930 1 Zn s 30 -26.473399 1 Zn dxx
33 -26.404143 1 Zn dyy 35 -26.404167 1 Zn dzz
108 25.679441 1 Zn gxxyy 110 25.679477 1 Zn gxxzz
117 25.652140 1 Zn gyyzz 3 20.813623 1 Zn s
6 20.207250 1 Zn s 5 -15.779209 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942635D+02
MO Center= -1.5D+00, 1.6D-01, 6.9D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.773547 2 S s 122 -1.580880 2 S s
120 -1.413359 2 S s 124 1.063126 2 S s
125 0.856087 2 S s 158 -0.809349 3 S s
123 0.778705 2 S s 159 0.720457 3 S s
157 0.645104 3 S s 145 -0.535150 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943405D+02
MO Center= 1.4D+00, 1.5D-01, 5.4D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.773941 3 S s 159 -1.582971 3 S s
157 -1.413435 3 S s 162 1.071122 3 S s
161 1.050252 3 S s 121 0.809967 2 S s
160 0.768214 3 S s 122 -0.723726 2 S s
120 -0.645238 2 S s 125 0.639235 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475182D+02
MO Center= 1.7D-02, 1.6D-01, 1.2D-14, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913723D+01
MO Center= -2.2D+00, 1.7D-01, -6.6D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654159 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910726D+01
MO Center= 2.2D+00, 1.5D-01, -4.1D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654163 3 S s 157 0.410920 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246544D+01
MO Center= 1.7D-02, 1.6D-01, 4.7D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986481 1 Zn s 3 -0.045023 1 Zn s
4 0.033533 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744350D+01
MO Center= 1.7D-02, 1.6D-01, -4.4D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998882 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744273D+01
MO Center= 1.7D-02, 1.6D-01, 4.2D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998887 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744119D+01
MO Center= 1.7D-02, 1.6D-01, -1.6D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998856 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.218487D+00
MO Center= -2.2D+00, 1.7D-01, -2.5D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590850 2 S s 122 0.520974 2 S s
121 -0.320536 2 S s 120 -0.119600 2 S s
124 0.026668 2 S s
Vector 9 Occ=1.000000D+00 E=-8.188500D+00
MO Center= 2.2D+00, 1.5D-01, -8.3D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589596 3 S s 159 0.521817 3 S s
158 -0.320638 3 S s 157 -0.119630 3 S s
161 0.026834 3 S s
Vector 10 Occ=1.000000D+00 E=-6.176646D+00
MO Center= -2.2D+00, 1.7D-01, -1.6D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707360 2 S px 126 0.378191 2 S px
136 0.060153 2 S px
Vector 11 Occ=1.000000D+00 E=-6.175328D+00
MO Center= -2.2D+00, 1.7D-01, 2.9D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.708033 2 S py 127 0.377479 2 S py
137 0.059293 2 S py
Vector 12 Occ=1.000000D+00 E=-6.173866D+00
MO Center= -2.2D+00, 1.7D-01, -1.2D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707911 2 S pz 128 0.377809 2 S pz
138 0.058913 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.159041D+00
MO Center= 2.2D+00, 1.5D-01, 1.6D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.706995 3 S py 164 0.378300 3 S py
174 0.059794 3 S py
Vector 14 Occ=1.000000D+00 E=-6.146001D+00
MO Center= 2.2D+00, 1.5D-01, 3.8D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707087 3 S px 163 0.378270 3 S px
173 0.060479 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141299D+00
MO Center= 2.2D+00, 1.5D-01, -5.2D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707593 3 S pz 165 0.378178 3 S pz
175 0.058827 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.098648D+00
MO Center= 1.6D-02, 1.6D-01, 9.5D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621995 1 Zn s 4 0.314985 1 Zn s
5 -0.145996 1 Zn s 30 0.145821 1 Zn dxx
33 0.146255 1 Zn dyy 35 0.145721 1 Zn dzz
6 0.087475 1 Zn s 48 0.069401 1 Zn dxx
51 0.069082 1 Zn dyy 53 0.069096 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.490914D+00
MO Center= 1.7D-02, 1.6D-01, -5.9D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984683 1 Zn py 19 -0.026564 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.488858D+00
MO Center= 1.7D-02, 1.6D-01, 6.0D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984794 1 Zn pz 20 -0.026582 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.487134D+00
MO Center= 1.7D-02, 1.6D-01, 2.7D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985571 1 Zn px 18 -0.028057 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.250154D-01
MO Center= 1.5D+00, 1.5D-01, -2.6D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638199 3 S s 160 -0.328579 3 S s
162 0.275987 3 S s 30 0.225895 1 Zn dxx
159 -0.202859 3 S s 124 0.192705 2 S s
35 -0.105453 1 Zn dzz 33 -0.104370 1 Zn dyy
123 -0.101333 2 S s 125 0.098719 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951603D-01
MO Center= -1.5D+00, 1.6D-01, -1.3D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632196 2 S s 123 -0.326942 2 S s
125 0.281991 2 S s 161 -0.252574 3 S s
122 -0.208616 2 S s 160 0.127576 3 S s
30 0.124243 1 Zn dxx 121 0.095923 2 S s
162 -0.089891 3 S s 159 0.079302 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703145D-01
MO Center= 2.4D-02, 1.6D-01, 8.4D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631700 1 Zn dxy 49 0.226214 1 Zn dxy
177 0.043126 3 S py 43 0.033911 1 Zn dxy
140 -0.025680 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684873D-01
MO Center= 1.6D-02, 1.6D-01, -8.0D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.868985 1 Zn dyy 35 -0.782414 1 Zn dzz
51 0.109371 1 Zn dyy 53 -0.095383 1 Zn dzz
30 -0.082039 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684318D-01
MO Center= 1.7D-02, 1.6D-01, 4.0D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658634 1 Zn dyz 52 0.205659 1 Zn dyz
46 0.035561 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665198D-01
MO Center= 1.7D-02, 1.6D-01, -7.4D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632946 1 Zn dxz 50 0.226948 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033189 3 S pz
141 -0.030375 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620875D-01
MO Center= -1.0D-02, 1.6D-01, 5.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875890 1 Zn dxx 35 -0.533392 1 Zn dzz
33 -0.379180 1 Zn dyy 124 -0.176139 2 S s
161 -0.163072 3 S s 48 0.106001 1 Zn dxx
123 0.086152 2 S s 53 -0.082398 1 Zn dzz
160 0.077844 3 S s 176 -0.065615 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738913D-01
MO Center= -3.1D-01, 1.6D-01, -1.6D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356547 1 Zn s 139 -0.321725 2 S px
176 0.262066 3 S px 3 0.176597 1 Zn s
125 0.170653 2 S s 136 -0.169961 2 S px
35 -0.158901 1 Zn dzz 162 0.157134 3 S s
33 -0.151750 1 Zn dyy 173 0.135234 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294902D-01
MO Center= 2.7D-01, 1.6D-01, -4.0D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418469 3 S px 139 0.366442 2 S px
173 0.209228 3 S px 136 0.190286 2 S px
142 0.152862 2 S px 179 0.149168 3 S px
166 -0.144640 3 S px 15 -0.129543 1 Zn px
162 0.130135 3 S s 129 -0.129191 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269663D-01
MO Center= 2.0D+00, 1.5D-01, 4.6D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616174 3 S py 174 0.296464 3 S py
180 0.262494 3 S py 167 -0.203037 3 S py
31 -0.186376 1 Zn dxy 164 -0.106834 3 S py
171 -0.079776 3 S py 189 -0.058823 3 S dxy
16 0.051419 1 Zn py 19 0.046286 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669090D-01
MO Center= 5.1D-01, 1.5D-01, -1.4D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452153 3 S pz 141 0.337846 2 S pz
181 0.242415 3 S pz 175 0.218122 3 S pz
144 0.198122 2 S pz 138 0.164417 2 S pz
168 -0.150810 3 S pz 131 -0.113642 2 S pz
17 0.095808 1 Zn pz 20 0.084881 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248437D-01
MO Center= -5.4D-01, 1.6D-01, 1.5D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466583 2 S pz 178 -0.369392 3 S pz
32 0.256735 1 Zn dxz 144 0.255650 2 S pz
138 0.227909 2 S pz 181 -0.183995 3 S pz
175 -0.179065 3 S pz 131 -0.156339 2 S pz
168 0.122875 3 S pz 128 -0.082929 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099605D-01
MO Center= -2.0D+00, 1.7D-01, 7.0D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563815 2 S py 143 0.334602 2 S py
137 0.274039 2 S py 130 -0.189685 2 S py
31 0.185347 1 Zn dxy 127 -0.100705 2 S py
134 -0.085189 2 S py 16 0.069024 1 Zn py
177 -0.067199 3 S py 19 0.060590 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593736D-01
MO Center= -4.3D-02, 1.7D-01, 4.6D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484380 1 Zn s 7 -0.363365 1 Zn s
139 0.326005 2 S px 176 -0.320451 3 S px
30 -0.290664 1 Zn dxx 142 0.240302 2 S px
124 0.214009 2 S s 179 -0.206895 3 S px
161 0.203269 3 S s 136 0.157921 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115998D-01
MO Center= -4.2D-02, 1.5D-01, -3.6D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587091 1 Zn py 16 0.397317 1 Zn py
19 0.332833 1 Zn py 140 -0.212627 2 S py
143 -0.206567 2 S py 177 -0.186912 3 S py
180 -0.163493 3 S py 189 -0.145510 3 S dxy
152 0.126860 2 S dxy 137 -0.099821 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055836D-01
MO Center= -3.2D-02, 1.6D-01, 3.2D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601100 1 Zn pz 17 0.392492 1 Zn pz
20 0.329117 1 Zn pz 144 -0.212651 2 S pz
141 -0.208915 2 S pz 178 -0.207821 3 S pz
181 -0.188440 3 S pz 153 0.133875 2 S dxz
190 -0.122451 3 S dxz 138 -0.098350 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264791D-01
MO Center= -8.7D-01, 1.6D-01, 2.2D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096722 2 S s 7 -0.976839 1 Zn s
8 0.889328 1 Zn s 4 0.605418 1 Zn s
169 0.563551 3 S s 133 0.348590 2 S px
142 0.291997 2 S px 5 0.236073 1 Zn s
179 -0.237071 3 S px 170 -0.230308 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164409D-01
MO Center= 5.0D-01, 1.6D-01, 2.9D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572339 1 Zn px 169 0.565723 3 S s
162 -0.347352 3 S s 125 0.270595 2 S s
132 -0.256267 2 S s 8 0.246352 1 Zn s
161 -0.244441 3 S s 24 0.236929 1 Zn px
124 0.216335 2 S s 7 -0.210531 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917666D-02
MO Center= -1.5D-01, 1.6D-01, 1.6D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828793 1 Zn py 134 0.370831 2 S py
25 -0.303090 1 Zn py 171 0.253485 3 S py
16 -0.194321 1 Zn py 19 -0.160892 1 Zn py
189 0.121859 3 S dxy 152 -0.109189 2 S dxy
140 -0.102441 2 S py 177 -0.083804 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850193D-02
MO Center= -4.4D-01, 1.6D-01, -3.8D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841957 1 Zn pz 135 0.422059 2 S pz
26 -0.308750 1 Zn pz 17 -0.191405 1 Zn pz
172 0.186123 3 S pz 20 -0.158666 1 Zn pz
153 -0.118308 2 S dxz 141 -0.106172 2 S pz
190 0.095842 3 S dxz 178 -0.072294 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.145893D-02
MO Center= -9.7D-01, 1.6D-01, 4.1D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.590545 2 S px 132 0.960033 2 S s
169 -0.918638 3 S s 24 0.753258 1 Zn px
170 -0.608754 3 S px 179 0.444043 3 S px
7 0.403584 1 Zn s 8 -0.380683 1 Zn s
59 -0.372761 1 Zn dzz 57 -0.348118 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813162D-02
MO Center= 5.5D-02, 1.6D-01, 2.9D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216366 2 S py 171 -1.096352 3 S py
143 -0.375269 2 S py 180 0.283574 3 S py
55 0.199313 1 Zn dxy 140 -0.156831 2 S py
177 0.144519 3 S py 189 -0.102174 3 S dxy
137 -0.088100 2 S py 174 0.081823 3 S py
Vector 42 Occ=0.000000D+00 E=-5.607776D-02
MO Center= 1.0D-01, 1.6D-01, -1.1D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.300953 2 S pz 172 -1.039417 3 S pz
144 -0.398554 2 S pz 181 0.321850 3 S pz
29 -0.220295 1 Zn pz 56 0.185717 1 Zn dxz
141 -0.153067 2 S pz 178 0.141034 3 S pz
138 -0.088546 2 S pz 190 -0.082795 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.507432D-02
MO Center= 1.1D+00, 1.4D-01, 7.7D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.325824 2 S s 169 -5.180917 3 S s
24 4.403507 1 Zn px 170 2.492282 3 S px
133 2.105030 2 S px 142 0.641212 2 S px
27 0.499615 1 Zn px 179 0.423982 3 S px
15 0.365440 1 Zn px 59 0.208935 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984439D-02
MO Center= 5.1D-02, 1.6D-01, -4.1D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697279 1 Zn dyz 192 0.260784 3 S dyz
155 0.216174 2 S dyz 52 -0.164287 1 Zn dyz
40 -0.146310 1 Zn dyz 34 -0.121620 1 Zn dyz
186 0.066112 3 S dyz 149 0.054397 2 S dyz
116 -0.053988 1 Zn gyyyz 118 -0.054019 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947251D-02
MO Center= 5.2D-02, 1.6D-01, -2.9D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.174828 2 S s 59 -0.985777 1 Zn dzz
7 0.913378 1 Zn s 24 0.696340 1 Zn px
8 -0.681512 1 Zn s 57 0.659153 1 Zn dyy
169 -0.601883 3 S s 170 0.518390 3 S px
54 -0.295363 1 Zn dxx 133 0.235593 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314846D-02
MO Center= -3.8D-01, 1.8D-01, 4.7D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129560 1 Zn s 8 -3.532245 1 Zn s
54 -1.616914 1 Zn dxx 132 1.594673 2 S s
169 1.421153 3 S s 57 -1.249034 1 Zn dyy
59 -0.915406 1 Zn dzz 142 0.794643 2 S px
179 -0.727965 3 S px 133 -0.564982 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944886D-02
MO Center= 7.4D-02, 1.5D-01, -7.9D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.829917 3 S py 134 1.782843 2 S py
28 -1.641599 1 Zn py 25 -0.557678 1 Zn py
180 -0.497806 3 S py 143 -0.493638 2 S py
189 0.126817 3 S dxy 177 -0.116978 3 S py
152 -0.115710 2 S dxy 140 -0.113424 2 S py
Vector 48 Occ=0.000000D+00 E=-1.899837D-02
MO Center= 3.7D-01, 1.5D-01, -5.7D-07, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366229 1 Zn px 169 -2.353818 3 S s
132 2.037703 2 S s 125 -0.985690 2 S s
162 0.787034 3 S s 170 -0.613019 3 S px
7 -0.522846 1 Zn s 133 -0.391027 2 S px
8 0.363059 1 Zn s 179 0.265073 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794144D-02
MO Center= 2.6D-01, 1.6D-01, 1.2D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979408 3 S pz 135 1.692853 2 S pz
29 -1.634072 1 Zn pz 181 -0.618984 3 S pz
26 -0.556901 1 Zn pz 144 -0.437947 2 S pz
178 -0.122474 3 S pz 153 -0.120515 2 S dxz
190 0.107105 3 S dxz 141 -0.102607 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.296542D-04
MO Center= 3.6D-02, 1.7D-01, 6.0D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317139 1 Zn dxy 180 -0.866314 3 S py
143 0.852729 2 S py 189 -0.425924 3 S dxy
152 -0.367457 2 S dxy 171 0.338259 3 S py
134 -0.289725 2 S py 31 -0.201877 1 Zn dxy
183 -0.145229 3 S dxy 146 -0.129409 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.884103D-03
MO Center= 3.0D-02, 1.6D-01, -8.2D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367881 1 Zn dxz 181 -0.888893 3 S pz
144 0.879616 2 S pz 153 -0.396685 2 S dxz
135 -0.379321 2 S pz 190 -0.364950 3 S dxz
172 0.245505 3 S pz 32 -0.195697 1 Zn dxz
147 -0.136248 2 S dxz 184 -0.131657 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.192990D-02
MO Center= -2.0D-01, 1.9D-01, 2.8D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.533189 1 Zn s 169 -9.326842 3 S s
132 -7.773574 2 S s 133 -3.970667 2 S px
170 3.785396 3 S px 8 -1.729773 1 Zn s
59 -1.021319 1 Zn dzz 57 -0.997740 1 Zn dyy
179 0.648324 3 S px 24 0.555750 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.851541D-02
MO Center= 3.5D-01, 1.5D-01, 1.5D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.113463 2 S s 24 5.899778 1 Zn px
169 -4.578599 3 S s 7 -3.339124 1 Zn s
142 1.909486 2 S px 179 1.798034 3 S px
27 1.500655 1 Zn px 162 -1.042154 3 S s
125 1.025340 2 S s 15 1.010644 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.640346D-02
MO Center= 4.7D-02, 1.4D-01, -1.3D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679742 1 Zn py 16 -0.906711 1 Zn py
19 -0.739089 1 Zn py 134 -0.702644 2 S py
171 -0.698497 3 S py 28 -0.625507 1 Zn py
13 -0.303380 1 Zn py 88 0.276537 1 Zn fyzz
86 0.274421 1 Zn fyyy 81 0.233390 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.843522D-02
MO Center= 3.1D-02, 1.6D-01, 1.1D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680187 1 Zn pz 17 -0.912868 1 Zn pz
20 -0.744108 1 Zn pz 172 -0.721939 3 S pz
135 -0.690655 2 S pz 29 -0.620563 1 Zn pz
14 -0.304984 1 Zn pz 89 0.277302 1 Zn fzzz
87 0.275184 1 Zn fyyz 82 0.236148 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.752703D-02
MO Center= -7.1D-01, 1.6D-01, 3.3D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.238346 1 Zn px 169 -15.854067 3 S s
132 14.411924 2 S s 133 5.394271 2 S px
170 5.265506 3 S px 7 2.388784 1 Zn s
18 -0.972004 1 Zn px 179 0.758995 3 S px
27 0.733508 1 Zn px 162 -0.728716 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758847D-02
MO Center= 7.8D-01, 1.5D-01, 5.2D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.677846 3 S s 7 3.659292 1 Zn s
24 -3.279885 1 Zn px 170 -2.725504 3 S px
162 -2.632127 3 S s 125 -2.594371 2 S s
59 -2.533033 1 Zn dzz 132 -2.526924 2 S s
57 -2.479201 1 Zn dyy 142 -2.310683 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679792D-01
MO Center= 5.7D-01, 1.5D-01, -3.0D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323442 3 S py 171 -1.899560 3 S py
143 -1.754654 2 S py 134 1.278222 2 S py
177 -0.711220 3 S py 140 0.593870 2 S py
189 0.248819 3 S dxy 49 -0.163204 1 Zn dxy
28 0.144095 1 Zn py 174 -0.110967 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747885D-01
MO Center= -7.7D-01, 1.6D-01, 4.9D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.420722 2 S pz 135 -1.951007 2 S pz
181 -1.644908 3 S pz 172 1.176055 3 S pz
141 -0.776031 2 S pz 178 0.550339 3 S pz
153 -0.231799 2 S dxz 29 0.179584 1 Zn pz
50 0.164993 1 Zn dxz 138 -0.115375 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761456D-01
MO Center= -1.7D-01, 1.5D-01, -4.7D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.888710 1 Zn s 54 -7.412477 1 Zn dxx
59 -3.617918 1 Zn dzz 57 -3.539358 1 Zn dyy
142 3.498926 2 S px 179 -3.077845 3 S px
8 -2.830570 1 Zn s 162 2.782453 3 S s
125 2.698424 2 S s 132 2.523668 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775211D-01
MO Center= 8.0D-01, 1.5D-01, 4.7D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291232 3 S dyz 155 -0.842396 2 S dyz
186 0.285787 3 S dyz 58 -0.206052 1 Zn dyz
149 -0.181999 2 S dyz 84 0.161468 1 Zn fxyz
52 0.026009 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795804D-01
MO Center= 5.6D-01, 1.5D-01, -6.2D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.088327 1 Zn s 54 -2.952179 1 Zn dxx
57 -1.830217 1 Zn dyy 59 -1.652484 1 Zn dzz
142 1.317589 2 S px 8 -1.215358 1 Zn s
162 0.928751 3 S s 125 0.919243 2 S s
179 -0.808806 3 S px 133 -0.696672 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933257D-01
MO Center= -5.8D-01, 1.7D-01, 6.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280590 2 S py 134 2.208763 2 S py
171 1.773661 3 S py 180 -1.625623 3 S py
28 -0.914431 1 Zn py 140 0.666199 2 S py
152 0.614992 2 S dxy 189 -0.598307 3 S dxy
177 0.449465 3 S py 25 -0.231584 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.025022D-01
MO Center= 7.2D-01, 1.5D-01, -3.8D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393285 3 S pz 172 2.295515 3 S pz
135 1.713258 2 S pz 144 -1.611620 2 S pz
29 -0.909968 1 Zn pz 178 0.694048 3 S pz
190 -0.582436 3 S dxz 153 0.552902 2 S dxz
141 0.462471 2 S pz 26 -0.232518 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262687D-01
MO Center= -8.6D-01, 1.6D-01, -1.4D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293753 2 S dyz 192 0.832005 3 S dyz
58 -0.724143 1 Zn dyz 149 0.289759 2 S dyz
186 0.190861 3 S dyz 52 0.071543 1 Zn dyz
40 0.052565 1 Zn dyz 84 -0.031713 1 Zn fxyz
109 0.027640 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271242D-01
MO Center= -8.3D-01, 1.6D-01, 2.0D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.130888 3 S s 7 -0.853176 1 Zn s
24 -0.781721 1 Zn px 156 0.645784 2 S dzz
154 -0.639297 2 S dyy 57 0.519066 1 Zn dyy
132 -0.465652 2 S s 179 -0.446764 3 S px
191 -0.420425 3 S dyy 193 0.409689 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409419D-01
MO Center= 4.4D-01, 1.6D-01, -2.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561640 1 Zn px 169 -14.178024 3 S s
132 12.306422 2 S s 179 4.247463 3 S px
142 3.515148 2 S px 162 -1.771386 3 S s
27 1.673181 1 Zn px 170 1.532596 3 S px
133 1.338251 2 S px 125 1.031917 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621330D-01
MO Center= 5.9D-02, 1.6D-01, 2.1D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.594851 3 S py 143 1.430186 2 S py
171 -1.220917 3 S py 134 -1.151643 2 S py
189 -0.934902 3 S dxy 152 0.880054 2 S dxy
16 -0.477604 1 Zn py 28 0.449117 1 Zn py
140 -0.421521 2 S py 177 -0.412836 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745221D-01
MO Center= -1.2D-01, 1.6D-01, -5.1D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469047 2 S pz 181 1.359402 3 S pz
172 -1.096083 3 S pz 135 -1.081359 2 S pz
153 1.000662 2 S dxz 190 -0.870967 3 S dxz
17 -0.467492 1 Zn pz 178 -0.410173 3 S pz
29 0.406916 1 Zn pz 141 -0.383950 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864824D-01
MO Center= -3.0D-01, 1.6D-01, 2.8D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.449823 1 Zn s 169 -8.631244 3 S s
132 -6.329784 2 S s 170 3.526472 3 S px
125 3.416964 2 S s 59 -2.741789 1 Zn dzz
57 -2.716032 1 Zn dyy 133 -2.464188 2 S px
24 2.009716 1 Zn px 124 -1.289358 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016062D-01
MO Center= 2.3D-01, 1.7D-01, 3.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.209663 1 Zn px 132 7.542309 2 S s
162 -6.483204 3 S s 125 5.983827 2 S s
169 -4.620027 3 S s 7 -3.778126 1 Zn s
133 2.727376 2 S px 161 1.928023 3 S s
124 -1.547507 2 S s 188 1.536859 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682153D-01
MO Center= -9.8D-02, 1.5D-01, -5.5D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699207 1 Zn dxy 180 -1.672613 3 S py
143 1.627594 2 S py 49 -1.256671 1 Zn dxy
152 1.015387 2 S dxy 189 0.916247 3 S dxy
31 0.577204 1 Zn dxy 171 0.526957 3 S py
134 -0.519223 2 S py 37 -0.340855 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778718D-01
MO Center= 1.9D-01, 1.6D-01, 5.0D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680172 1 Zn dxz 181 -1.724252 3 S pz
144 1.532011 2 S pz 50 -1.296956 1 Zn dxz
190 1.020346 3 S dxz 153 0.901755 2 S dxz
32 0.599154 1 Zn dxz 172 0.558107 3 S pz
135 -0.463688 2 S pz 38 -0.347057 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966043D-01
MO Center= 1.7D-02, 1.6D-01, 8.7D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.781373 1 Zn dxx 4 2.594145 1 Zn s
5 2.494033 1 Zn s 169 -2.038474 3 S s
59 1.805355 1 Zn dzz 57 1.792706 1 Zn dyy
132 -1.639060 2 S s 170 1.241316 3 S px
133 -1.069502 2 S px 162 -0.906818 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002364D-01
MO Center= 1.6D-02, 1.6D-01, -1.8D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710171 1 Zn dyz 58 -1.551062 1 Zn dyz
34 -1.364295 1 Zn dyz 40 0.659603 1 Zn dyz
109 0.275798 1 Zn gxxyz 116 0.275307 1 Zn gyyyz
118 0.274988 1 Zn gyzzz 46 -0.218782 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.003642D-01
MO Center= 1.6D-02, 1.6D-01, 3.6D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.367485 1 Zn dyy 53 -1.342258 1 Zn dzz
57 -0.828353 1 Zn dyy 59 0.722876 1 Zn dzz
35 0.701981 1 Zn dzz 33 -0.661959 1 Zn dyy
41 -0.340934 1 Zn dzz 39 0.318494 1 Zn dyy
162 -0.197211 3 S s 108 0.144571 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.435545D-01
MO Center= -4.3D-01, 1.6D-01, 2.0D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.537095 2 S s 162 12.608613 3 S s
54 -7.967185 1 Zn dxx 4 6.783717 1 Zn s
5 5.357724 1 Zn s 142 4.369559 2 S px
179 -3.638067 3 S px 59 2.701204 1 Zn dzz
124 -2.711825 2 S s 57 2.684571 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.639823D-01
MO Center= 3.6D-01, 1.6D-01, 7.9D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.043133 3 S s 125 -4.567264 2 S s
179 -3.311569 3 S px 15 -3.069922 1 Zn px
142 -2.563368 2 S px 18 -2.371138 1 Zn px
24 -1.880800 1 Zn px 4 1.724806 1 Zn s
161 -1.700700 3 S s 5 1.635989 1 Zn s
Vector 79 Occ=0.000000D+00 E= 6.054804D-01
MO Center= 9.1D-03, 1.5D-01, -5.7D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792023 1 Zn dxy 31 -1.293878 1 Zn dxy
55 -1.225616 1 Zn dxy 189 0.748007 3 S dxy
152 0.710148 2 S dxy 37 0.622398 1 Zn dxy
111 0.260684 1 Zn gxyyy 113 0.260250 1 Zn gxyzz
106 0.249719 1 Zn gxxxy 171 0.240178 3 S py
Vector 80 Occ=0.000000D+00 E= 6.139072D-01
MO Center= 4.5D-02, 1.6D-01, 4.8D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.770412 1 Zn dxz 32 -1.280238 1 Zn dxz
56 -1.179963 1 Zn dxz 190 0.788967 3 S dxz
153 0.704084 2 S dxz 38 0.613706 1 Zn dxz
112 0.257759 1 Zn gxyyz 114 0.257322 1 Zn gxzzz
107 0.246258 1 Zn gxxxz 172 0.240834 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.248229D-01
MO Center= 1.2D-01, 1.6D-01, 2.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.691980 1 Zn s 54 -12.591810 1 Zn dxx
162 8.975209 3 S s 5 -8.256227 1 Zn s
57 -7.642077 1 Zn dyy 59 -7.641876 1 Zn dzz
125 7.571975 2 S s 4 -6.419452 1 Zn s
3 -3.304791 1 Zn s 179 -3.311506 3 S px
Vector 82 Occ=0.000000D+00 E= 7.502158D-01
MO Center= 1.5D-02, 1.6D-01, 1.8D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.569254 1 Zn fxxy 16 1.553222 1 Zn py
25 -1.392630 1 Zn py 86 -1.386269 1 Zn fyyy
88 -1.382585 1 Zn fyzz 19 0.972840 1 Zn py
13 0.877992 1 Zn py 171 0.380870 3 S py
134 0.366742 2 S py 22 -0.353471 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.538740D-01
MO Center= 1.5D-02, 1.6D-01, -1.7D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.569247 1 Zn fxxz 17 1.552917 1 Zn pz
26 -1.390606 1 Zn pz 87 -1.388094 1 Zn fyyz
89 -1.383811 1 Zn fzzz 20 0.972290 1 Zn pz
14 0.877830 1 Zn pz 172 0.382841 3 S pz
135 0.365636 2 S pz 23 -0.353457 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.124640D-01
MO Center= 4.0D-02, 1.6D-01, 3.0D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.532235 1 Zn px 169 -7.123218 3 S s
132 6.281314 2 S s 170 2.182692 3 S px
15 -1.973569 1 Zn px 133 1.856220 2 S px
80 1.698745 1 Zn fxxx 83 1.667849 1 Zn fxyy
85 1.669619 1 Zn fxzz 125 1.621234 2 S s
Vector 85 Occ=0.000000D+00 E= 9.812268D-01
MO Center= 2.5D-02, 1.6D-01, 4.3D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.926569 1 Zn s 5 4.362509 1 Zn s
54 3.503024 1 Zn dxx 132 -2.812079 2 S s
7 2.635353 1 Zn s 162 2.503839 3 S s
48 -2.469593 1 Zn dxx 125 2.311933 2 S s
169 -2.148114 3 S s 57 1.886518 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.273466D+00
MO Center= -1.6D-01, 1.6D-01, 8.1D-11, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.539778 2 S s 162 -7.705998 3 S s
24 3.151597 1 Zn px 151 -2.782336 2 S dxx
154 -2.784882 2 S dyy 156 -2.784598 2 S dzz
191 2.586296 3 S dyy 188 2.565798 3 S dxx
193 2.570021 3 S dzz 123 -1.137936 2 S s
Vector 87 Occ=0.000000D+00 E= 1.349208D+00
MO Center= 2.4D-01, 1.5D-01, -2.3D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.400428 1 Zn fxxy 180 -1.106542 3 S py
177 1.086739 3 S py 174 -1.001647 3 S py
143 -0.910700 2 S py 140 0.877570 2 S py
137 -0.814618 2 S py 171 0.767319 3 S py
134 0.660910 2 S py 86 -0.549962 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.361515D+00
MO Center= -1.5D-01, 1.6D-01, 2.4D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.447039 1 Zn fxxz 141 1.042414 2 S pz
144 -1.038501 2 S pz 138 -0.961553 2 S pz
181 -0.924442 3 S pz 178 0.866365 3 S pz
175 -0.817452 3 S pz 135 0.726087 2 S pz
172 0.663467 3 S pz 87 -0.596717 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.374642D+00
MO Center= 2.4D-02, 1.6D-01, -7.4D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.956581 1 Zn fxyz 74 -0.275113 1 Zn fxyz
186 -0.235158 3 S dyz 149 0.220479 2 S dyz
64 0.108762 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.374685D+00
MO Center= 2.3D-02, 1.6D-01, 1.1D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.988465 1 Zn fxyy 85 -1.967464 1 Zn fxzz
125 -0.237056 2 S s 7 -0.146753 1 Zn s
162 -0.142638 3 S s 73 -0.137371 1 Zn fxyy
75 0.137666 1 Zn fxzz 54 0.131757 1 Zn dxx
148 0.121966 2 S dyy 187 0.120712 3 S dzz
Vector 91 Occ=0.000000D+00 E= 1.382928D+00
MO Center= 1.7D-02, 1.6D-01, -2.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.460334 1 Zn fyzz 86 -0.820622 1 Zn fyyy
78 -0.166866 1 Zn fyzz 19 0.073768 1 Zn py
16 -0.069556 1 Zn py 68 0.067895 1 Zn fyzz
76 0.055328 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.382930D+00
MO Center= 1.7D-02, 1.6D-01, -2.2D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.443928 1 Zn fyyz 89 -0.836721 1 Zn fzzz
77 -0.167810 1 Zn fyyz 20 0.079016 1 Zn pz
67 0.067497 1 Zn fyyz 17 -0.063310 1 Zn pz
79 0.054363 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.436011D+00
MO Center= 7.8D-02, 1.6D-01, 1.1D-08, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.663314 3 S s 125 12.672239 2 S s
7 6.876612 1 Zn s 54 -6.457651 1 Zn dxx
188 -3.806014 3 S dxx 151 -3.524989 2 S dxx
191 -3.268944 3 S dyy 193 -3.245492 3 S dzz
154 -3.017971 2 S dyy 156 -3.016871 2 S dzz
Vector 94 Occ=0.000000D+00 E= 1.448289D+00
MO Center= -1.5D-01, 1.6D-01, -1.6D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.462082 2 S py 177 -1.394192 3 S py
137 -1.307827 2 S py 174 1.224300 3 S py
143 -1.192812 2 S py 180 1.121352 3 S py
134 0.650818 2 S py 171 -0.596981 3 S py
49 0.432881 1 Zn dxy 55 -0.366379 1 Zn dxy
Vector 95 Occ=0.000000D+00 E= 1.465804D+00
MO Center= -3.3D-02, 1.6D-01, -5.5D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.434366 2 S pz 178 -1.412069 3 S pz
138 -1.269848 2 S pz 175 1.262175 3 S pz
144 -1.147917 2 S pz 181 1.153277 3 S pz
172 -0.622425 3 S pz 135 0.617026 2 S pz
50 0.421764 1 Zn dxz 56 -0.365801 1 Zn dxz
Vector 96 Occ=0.000000D+00 E= 1.554456D+00
MO Center= -1.5D-01, 1.6D-01, 9.9D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.809250 1 Zn s 169 2.213024 3 S s
5 2.149500 1 Zn s 7 -2.038760 1 Zn s
24 -1.914920 1 Zn px 54 1.752472 1 Zn dxx
132 -1.699736 2 S s 142 -1.605828 2 S px
57 1.420506 1 Zn dyy 59 1.418457 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597442D+00
MO Center= 1.2D-01, 1.6D-01, -9.3D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.292598 1 Zn s 5 11.119014 1 Zn s
7 -9.375036 1 Zn s 54 8.672710 1 Zn dxx
57 7.349009 1 Zn dyy 59 7.351109 1 Zn dzz
3 6.897425 1 Zn s 48 5.877360 1 Zn dxx
51 5.119006 1 Zn dyy 53 5.116362 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.598983D+00
MO Center= -9.0D-02, 1.6D-01, 4.7D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.523311 1 Zn s 5 1.835114 1 Zn s
81 -1.725444 1 Zn fxxy 7 -1.540071 1 Zn s
54 1.417134 1 Zn dxx 57 1.211673 1 Zn dyy
59 1.211774 1 Zn dzz 3 1.134720 1 Zn s
140 1.118135 2 S py 177 1.058446 3 S py
Vector 99 Occ=0.000000D+00 E= 1.611606D+00
MO Center= 1.8D-01, 1.6D-01, 3.0D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.715744 1 Zn fxxz 178 -1.218428 3 S pz
141 -1.028422 2 S pz 175 0.995345 3 S pz
181 0.974310 3 S pz 144 0.855790 2 S pz
138 0.839752 2 S pz 172 -0.644475 3 S pz
135 -0.573391 2 S pz 89 -0.497789 1 Zn fzzz
Vector 100 Occ=0.000000D+00 E= 1.842289D+00
MO Center= -7.4D-02, 1.6D-01, -9.3D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.090291 1 Zn dxx 48 2.913990 1 Zn dxx
162 -2.498988 3 S s 139 -2.149063 2 S px
176 2.053997 3 S px 4 2.014516 1 Zn s
125 -1.941056 2 S s 3 1.458906 1 Zn s
136 1.137179 2 S px 173 -1.086944 3 S px
Vector 101 Occ=0.000000D+00 E= 1.879965D+00
MO Center= -1.7D+00, 1.6D-01, -9.8D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.795344 2 S dyz 155 -1.139427 2 S dyz
84 -0.677950 1 Zn fxyz 186 -0.617549 3 S dyz
192 0.389002 3 S dyz 58 0.091039 1 Zn dyz
Vector 102 Occ=0.000000D+00 E= 1.880349D+00
MO Center= -1.8D+00, 1.7D-01, -2.6D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.922271 2 S dyy 150 -0.901100 2 S dzz
154 -0.617234 2 S dyy 156 0.540614 2 S dzz
85 0.384062 1 Zn fxzz 83 -0.272330 1 Zn fxyy
185 -0.263259 3 S dyy 187 0.256853 3 S dzz
193 -0.181344 3 S dzz 169 -0.164458 3 S s
Vector 103 Occ=0.000000D+00 E= 1.887261D+00
MO Center= 1.7D+00, 1.5D-01, 1.6D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.803128 3 S dyz 192 -1.157536 3 S dyz
149 0.645714 2 S dyz 155 -0.418260 2 S dyz
84 0.359074 1 Zn fxyz 58 0.188450 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.888570D+00
MO Center= 1.7D+00, 1.5D-01, 1.1D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.911546 3 S dyy 187 -0.880455 3 S dzz
193 0.630253 3 S dzz 169 0.579617 3 S s
191 -0.519781 3 S dyy 24 -0.479048 1 Zn px
48 -0.448150 1 Zn dxx 139 0.444543 2 S px
85 -0.399721 1 Zn fxzz 7 -0.395127 1 Zn s
Vector 105 Occ=0.000000D+00 E= 1.962125D+00
MO Center= 2.6D-01, 1.6D-01, -9.0D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.085995 1 Zn px 169 -4.050485 3 S s
132 3.838928 2 S s 83 2.169915 1 Zn fxyy
125 2.162638 2 S s 85 2.133469 1 Zn fxzz
176 -1.739526 3 S px 15 -1.394986 1 Zn px
18 -1.045980 1 Zn px 142 0.977548 2 S px
Vector 106 Occ=0.000000D+00 E= 2.023226D+00
MO Center= -6.4D-01, 1.6D-01, -1.0D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.480308 2 S dxy 152 -1.239641 2 S dxy
81 1.075501 1 Zn fxxy 183 -1.043388 3 S dxy
189 0.902906 3 S dxy 86 -0.441318 1 Zn fyyy
88 -0.442359 1 Zn fyzz 16 0.248290 1 Zn py
19 0.230962 1 Zn py 177 -0.154918 3 S py
Vector 107 Occ=0.000000D+00 E= 2.028997D+00
MO Center= -1.7D+00, 1.6D-01, 1.8D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.785275 2 S dxz 153 -1.518006 2 S dxz
82 0.946234 1 Zn fxxz 184 -0.446051 3 S dxz
87 -0.387286 1 Zn fyyz 89 -0.388128 1 Zn fzzz
56 -0.367344 1 Zn dxz 190 0.368357 3 S dxz
50 -0.309511 1 Zn dxz 38 -0.279569 1 Zn dxz
Vector 108 Occ=0.000000D+00 E= 2.041325D+00
MO Center= 6.1D-01, 1.6D-01, 4.5D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.547988 3 S dxy 189 -1.392775 3 S dxy
146 1.145076 2 S dxy 152 -1.029791 2 S dxy
37 -0.966176 1 Zn dxy 49 -0.917920 1 Zn dxy
31 0.890529 1 Zn dxy 55 -0.643616 1 Zn dxy
180 0.449872 3 S py 143 -0.406334 2 S py
Vector 109 Occ=0.000000D+00 E= 2.063112D+00
MO Center= 1.7D+00, 1.5D-01, -2.6D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.809023 3 S dxz 190 -1.613791 3 S dxz
38 -1.056324 1 Zn dxz 32 0.958804 1 Zn dxz
50 -0.938612 1 Zn dxz 147 0.556939 2 S dxz
153 -0.542665 2 S dxz 82 -0.513106 1 Zn fxxz
56 -0.507818 1 Zn dxz 181 0.399220 3 S pz
Vector 110 Occ=0.000000D+00 E= 2.084238D+00
MO Center= 1.8D-02, 1.6D-01, -8.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.678398 1 Zn dyz 34 -3.924006 1 Zn dyz
52 2.358959 1 Zn dyz 109 1.509841 1 Zn gxxyz
116 1.508783 1 Zn gyyyz 118 1.510170 1 Zn gyzzz
46 -1.369988 1 Zn dyz 58 -0.786678 1 Zn dyz
94 0.212867 1 Zn gxxyz 101 0.213410 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.084282D+00
MO Center= 1.8D-02, 1.6D-01, 1.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.347349 1 Zn dyy 41 -2.330970 1 Zn dzz
33 -1.966848 1 Zn dyy 35 1.957109 1 Zn dzz
51 1.176929 1 Zn dyy 53 -1.182089 1 Zn dzz
115 0.757632 1 Zn gyyyy 108 0.753351 1 Zn gxxyy
110 -0.756460 1 Zn gxxzz 119 -0.751808 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.160138D+00
MO Center= 3.9D-02, 1.6D-01, -1.3D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.809910 1 Zn dxy 31 -4.081858 1 Zn dxy
49 2.742867 1 Zn dxy 111 1.541019 1 Zn gxyyy
113 1.542697 1 Zn gxyzz 106 1.530476 1 Zn gxxxy
43 -1.411922 1 Zn dxy 55 -1.354564 1 Zn dxy
180 0.304531 3 S py 143 -0.298883 2 S py
Vector 113 Occ=0.000000D+00 E= 2.165248D+00
MO Center= 6.0D-02, 1.6D-01, 1.3D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.782376 1 Zn dxz 32 -4.057154 1 Zn dxz
50 2.721005 1 Zn dxz 112 1.530048 1 Zn gxyyz
114 1.531725 1 Zn gxzzz 107 1.521337 1 Zn gxxxz
44 -1.403618 1 Zn dxz 56 -1.367306 1 Zn dxz
184 0.320439 3 S dxz 181 0.316360 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.219198D+00
MO Center= -2.5D-02, 1.6D-01, 2.8D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.721517 1 Zn dxx 4 -3.707199 1 Zn s
5 -3.264018 1 Zn s 176 2.424045 3 S px
139 -2.403193 2 S px 162 -2.332628 3 S s
125 -2.215086 2 S s 36 2.150882 1 Zn dxx
35 1.840516 1 Zn dzz 33 1.821480 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.314112D+00
MO Center= 5.9D-02, 1.6D-01, 8.1D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.329719 1 Zn px 162 -2.268447 3 S s
125 2.043327 2 S s 18 1.780373 1 Zn px
85 -1.787934 1 Zn fxzz 83 -1.777935 1 Zn fxyy
176 1.580626 3 S px 139 1.281721 2 S px
188 -1.262971 3 S dxx 161 1.109905 3 S s
Vector 116 Occ=0.000000D+00 E= 2.473838D+00
MO Center= 4.5D-02, 1.6D-01, -7.5D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.429805 3 S s 125 4.165609 2 S s
54 -3.899883 1 Zn dxx 36 2.437888 1 Zn dxx
30 -2.245555 1 Zn dxx 7 -2.231076 1 Zn s
169 1.811654 3 S s 161 -1.535865 3 S s
179 -1.381683 3 S px 132 1.374739 2 S s
Vector 117 Occ=0.000000D+00 E= 3.578173D+00
MO Center= -2.0D-01, 1.6D-01, -3.4D-11, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.508516 2 S s 124 5.470024 2 S s
161 -4.933399 3 S s 162 -4.953040 3 S s
151 -2.559213 2 S dxx 154 -2.512438 2 S dyy
156 -2.512419 2 S dzz 188 2.319780 3 S dxx
191 2.267787 3 S dyy 193 2.263433 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.692098D+00
MO Center= 1.3D-01, 1.6D-01, -1.0D-09, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.732104 3 S s 125 8.157878 2 S s
7 5.768177 1 Zn s 161 5.283818 3 S s
124 4.974144 2 S s 54 -3.925025 1 Zn dxx
188 -3.279682 3 S dxx 191 -3.116714 3 S dyy
193 -3.112252 3 S dzz 151 -3.091178 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.736665D+00
MO Center= 1.7D-02, 1.6D-01, 1.6D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.465383 1 Zn fxxy 76 1.413108 1 Zn fyyy
78 1.408508 1 Zn fyzz 13 -1.218653 1 Zn py
86 -0.937071 1 Zn fyyy 88 -0.935155 1 Zn fyzz
81 -0.923828 1 Zn fxxy 16 0.543842 1 Zn py
25 -0.510070 1 Zn py 22 -0.398863 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.739807D+00
MO Center= 1.7D-02, 1.6D-01, -1.4D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.465082 1 Zn fxxz 77 1.414891 1 Zn fyyz
79 1.410286 1 Zn fzzz 14 -1.217807 1 Zn pz
87 -0.938401 1 Zn fyyz 89 -0.936475 1 Zn fzzz
82 -0.925042 1 Zn fxxz 17 0.544328 1 Zn pz
26 -0.510001 1 Zn pz 23 -0.398276 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940612D+00
MO Center= 5.9D-02, 1.6D-01, 1.4D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.358786 1 Zn px 132 1.692686 2 S s
162 -1.647282 3 S s 169 -1.640044 3 S s
161 -1.589827 3 S s 73 -1.519726 1 Zn fxyy
75 -1.511306 1 Zn fxzz 70 -1.240905 1 Zn fxxx
124 1.238728 2 S s 125 1.239608 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192782D+00
MO Center= 9.6D-03, 1.6D-01, -4.0D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.476814 1 Zn s 3 14.641466 1 Zn s
48 11.370254 1 Zn dxx 51 11.008905 1 Zn dyy
53 11.008651 1 Zn dzz 6 -10.599798 1 Zn s
5 9.306503 1 Zn s 7 -6.327652 1 Zn s
54 6.210139 1 Zn dxx 57 6.139315 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665322D+00
MO Center= 1.7D-02, 1.6D-01, 1.3D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836244 1 Zn fyyz 87 -1.564349 1 Zn fyyz
79 -0.943940 1 Zn fzzz 89 0.525014 1 Zn fzzz
67 0.158602 1 Zn fyyz 69 -0.052947 1 Zn fzzz
20 -0.038669 1 Zn pz 17 0.034102 1 Zn pz
74 0.025023 1 Zn fxyz
Vector 124 Occ=0.000000D+00 E= 4.665322D+00
MO Center= 1.7D-02, 1.6D-01, 1.3D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.834640 1 Zn fyzz 88 -1.563108 1 Zn fyzz
76 -0.945542 1 Zn fyyy 86 0.526255 1 Zn fyyy
68 0.158625 1 Zn fyzz 66 -0.052924 1 Zn fyyy
19 -0.038839 1 Zn py 16 0.034696 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.675359D+00
MO Center= 1.7D-02, 1.6D-01, 6.5D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635292 1 Zn fxyz 84 -2.583002 1 Zn fxyz
64 0.259640 1 Zn fxyz 192 0.083099 3 S dyz
155 -0.074326 2 S dyz 186 -0.044170 3 S dyz
149 0.040875 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675369D+00
MO Center= 1.7D-02, 1.6D-01, 2.1D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.319655 1 Zn fxyy 75 -2.315611 1 Zn fxzz
83 -1.295579 1 Zn fxyy 85 1.287431 1 Zn fxzz
63 0.129852 1 Zn fxyy 65 -0.129788 1 Zn fxzz
191 0.044110 3 S dyy 193 -0.039003 3 S dzz
154 -0.038483 2 S dyy 156 0.035855 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790546D+00
MO Center= 1.8D-02, 1.6D-01, -4.0D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.968948 1 Zn fxxy 81 -1.802090 1 Zn fxxy
78 -0.770057 1 Zn fyzz 76 -0.758225 1 Zn fyyy
88 0.561561 1 Zn fyzz 86 0.554987 1 Zn fyyy
189 -0.278503 3 S dxy 152 0.256393 2 S dxy
61 0.169465 1 Zn fxxy 177 0.140700 3 S py
Vector 128 Occ=0.000000D+00 E= 4.793571D+00
MO Center= 1.9D-02, 1.6D-01, 4.0D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.969100 1 Zn fxxz 82 -1.803234 1 Zn fxxz
79 -0.764108 1 Zn fzzz 77 -0.752638 1 Zn fyyz
89 0.558730 1 Zn fzzz 87 0.552360 1 Zn fyyz
190 -0.279954 3 S dxz 153 0.256265 2 S dxz
62 0.169522 1 Zn fxxz 178 0.141870 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092448D+00
MO Center= 1.6D-02, 1.6D-01, -1.6D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.977633 1 Zn fxyy 85 1.985042 1 Zn fxzz
75 -1.717883 1 Zn fxzz 73 -1.705012 1 Zn fxyy
70 1.469936 1 Zn fxxx 15 -1.189841 1 Zn px
24 1.181305 1 Zn px 169 -1.079553 3 S s
162 1.068135 3 S s 132 0.912159 2 S s
Vector 130 Occ=0.000000D+00 E= 5.992989D+00
MO Center= 1.8D-02, 1.6D-01, -1.8D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.289766 1 Zn dyz 40 -3.932305 1 Zn dyz
109 -3.377520 1 Zn gxxyz 116 -3.392699 1 Zn gyyyz
118 -3.388724 1 Zn gyzzz 46 1.671719 1 Zn dyz
52 -1.348070 1 Zn dyz 58 0.400148 1 Zn dyz
94 -0.064923 1 Zn gxxyz 103 -0.062748 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993000D+00
MO Center= 1.8D-02, 1.6D-01, -6.1D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.650317 1 Zn dyy 35 -2.639440 1 Zn dzz
39 -1.978172 1 Zn dyy 41 1.954133 1 Zn dzz
115 -1.704822 1 Zn gyyyy 108 -1.694385 1 Zn gxxyy
110 1.683102 1 Zn gxxzz 119 1.685878 1 Zn gzzzz
45 0.843791 1 Zn dyy 47 -0.827925 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051126D+00
MO Center= 1.6D-02, 1.6D-01, -1.8D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519205 1 Zn dxy 37 -4.160891 1 Zn dxy
111 -3.509168 1 Zn gxyyy 113 -3.504042 1 Zn gxyzz
106 -3.414451 1 Zn gxxxy 43 1.752809 1 Zn dxy
49 -1.619965 1 Zn dxy 55 0.663236 1 Zn dxy
180 -0.110807 3 S py 143 0.108555 2 S py
Vector 133 Occ=0.000000D+00 E= 6.054341D+00
MO Center= 1.6D-02, 1.6D-01, 1.7D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.520361 1 Zn dxz 38 -4.162049 1 Zn dxz
112 -3.511382 1 Zn gxyyz 114 -3.506251 1 Zn gxzzz
107 -3.415633 1 Zn gxxxz 44 1.753270 1 Zn dxz
50 -1.620711 1 Zn dxz 56 0.663450 1 Zn dxz
181 -0.110805 3 S pz 144 0.108647 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213409D+00
MO Center= 1.9D-02, 1.6D-01, -7.4D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.596086 1 Zn dxx 36 -2.869645 1 Zn dxx
54 2.280560 1 Zn dxx 162 -2.188081 3 S s
105 -2.104795 1 Zn gxxxx 117 2.107075 1 Zn gyyzz
125 -1.905707 2 S s 35 -1.806460 1 Zn dzz
33 -1.787490 1 Zn dyy 48 -1.519369 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082403D+00
MO Center= 1.7D-02, 1.6D-01, -1.3D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.910348 1 Zn gyyzz 115 -0.851764 1 Zn gyyyy
102 -0.713396 1 Zn gyyzz 119 -0.693536 1 Zn gzzzz
108 0.550851 1 Zn gxxyy 4 -0.460818 1 Zn s
110 -0.414797 1 Zn gxxzz 48 -0.170491 1 Zn dxx
51 -0.166858 1 Zn dyy 53 -0.167506 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082428D+00
MO Center= 1.7D-02, 1.6D-01, -1.4D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.387054 1 Zn gyyyz 118 -3.067698 1 Zn gyzzz
109 -0.974508 1 Zn gxxyz 101 -0.521608 1 Zn gyyyz
103 0.471478 1 Zn gyzzz 94 0.149530 1 Zn gxxyz
112 0.046005 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084421D+00
MO Center= 1.7D-02, 1.6D-01, -2.4D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.736154 1 Zn gxyzz 111 -2.454450 1 Zn gxyyy
98 -1.035188 1 Zn gxyzz 96 0.378903 1 Zn gxyyy
106 0.223586 1 Zn gxxxy 91 -0.033040 1 Zn gxxxy
117 -0.027805 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084428D+00
MO Center= 1.7D-02, 1.6D-01, -2.1D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.027650 1 Zn gxyyz 114 -2.168410 1 Zn gxzzz
97 -1.082385 1 Zn gxyyz 99 0.332544 1 Zn gxzzz
107 -0.186798 1 Zn gxxxz 109 0.028629 1 Zn gxxyz
92 0.027560 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085047D+00
MO Center= 1.8D-02, 1.6D-01, 5.7D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.695528 1 Zn gxxyy 110 -3.628801 1 Zn gxxzz
119 0.702919 1 Zn gzzzz 117 -0.658773 1 Zn gyyzz
93 -0.575845 1 Zn gxxyy 95 0.550302 1 Zn gxxzz
115 -0.512174 1 Zn gyyyy 104 -0.111821 1 Zn gzzzz
102 0.094994 1 Zn gyyzz 100 0.076155 1 Zn gyyyy
Vector 140 Occ=0.000000D+00 E= 7.085067D+00
MO Center= 1.8D-02, 1.6D-01, 8.6D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.323980 1 Zn gxxyz 118 -1.643754 1 Zn gyzzz
94 -1.126093 1 Zn gxxyz 116 -0.786325 1 Zn gyyyz
103 0.253905 1 Zn gyzzz 101 0.122029 1 Zn gyyyz
112 -0.042174 1 Zn gxyyz 107 0.032261 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.095815D+00
MO Center= 1.8D-02, 1.6D-01, 4.1D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548134 1 Zn gxxxy 113 -2.963552 1 Zn gxyzz
111 -2.388339 1 Zn gxyyy 91 -0.528813 1 Zn gxxxy
98 0.470514 1 Zn gxyzz 96 0.382089 1 Zn gxyyy
31 -0.145267 1 Zn dxy 37 0.123203 1 Zn dxy
49 0.092309 1 Zn dxy 189 0.083919 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098090D+00
MO Center= 1.8D-02, 1.6D-01, -3.5D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549886 1 Zn gxxxz 114 -2.654546 1 Zn gxzzz
112 -2.174549 1 Zn gxyyz 92 -0.529136 1 Zn gxxxz
99 0.422814 1 Zn gxzzz 97 0.349041 1 Zn gxyyz
32 -0.144474 1 Zn dxz 38 0.122750 1 Zn dxz
50 0.092275 1 Zn dxz 190 0.084307 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178681D+00
MO Center= 1.7D-02, 1.6D-01, 1.7D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.870596 1 Zn gxxzz 108 2.760120 1 Zn gxxyy
105 -1.511230 1 Zn gxxxx 117 -0.978851 1 Zn gyyzz
3 0.744839 1 Zn s 48 -0.668817 1 Zn dxx
4 0.645235 1 Zn s 5 0.644918 1 Zn s
95 -0.608762 1 Zn gxxzz 93 -0.591882 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045259D+00
MO Center= 1.8D-02, 1.6D-01, -5.0D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.384334 1 Zn s 3 27.334601 1 Zn s
6 -24.372204 1 Zn s 48 20.214171 1 Zn dxx
51 19.800447 1 Zn dyy 53 19.799960 1 Zn dzz
108 -17.454336 1 Zn gxxyy 110 -17.455839 1 Zn gxxzz
117 -17.449180 1 Zn gyyzz 39 -11.917577 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.202402D+01
MO Center= -9.0D-01, 1.6D-01, -4.9D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.309404 2 S s 125 3.222890 2 S s
161 -2.826316 3 S s 122 -2.669620 2 S s
145 -2.035392 2 S dxx 148 -2.026533 2 S dyy
150 -2.026190 2 S dzz 159 1.736369 3 S s
162 -1.691312 3 S s 154 -1.508235 2 S dyy
Vector 146 Occ=0.000000D+00 E= 1.208651D+01
MO Center= 8.8D-01, 1.5D-01, -2.4D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.388722 3 S s 161 4.238238 3 S s
125 3.248976 2 S s 124 2.741035 2 S s
159 -2.669575 3 S s 7 2.236436 1 Zn s
182 -2.085889 3 S dxx 185 -2.080706 3 S dyy
187 -2.082220 3 S dzz 122 -1.735842 2 S s
Vector 147 Occ=0.000000D+00 E= 1.542232D+01
MO Center= 1.7D-02, 1.6D-01, 4.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.530608 1 Zn gxxyy 115 1.515220 1 Zn gyyyy
119 -1.461558 1 Zn gzzzz 110 -1.445208 1 Zn gxxzz
39 1.354314 1 Zn dyy 41 -1.320312 1 Zn dzz
95 0.935386 1 Zn gxxzz 104 0.927632 1 Zn gzzzz
100 -0.922969 1 Zn gyyyy 93 -0.912265 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542233D+01
MO Center= 1.7D-02, 1.6D-01, 1.4D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.975890 1 Zn gxxyz 116 2.977081 1 Zn gyyyz
118 2.976622 1 Zn gyzzz 40 2.674688 1 Zn dyz
94 -1.847700 1 Zn gxxyz 101 -1.851278 1 Zn gyyyz
103 -1.850012 1 Zn gyzzz 34 -1.482612 1 Zn dyz
52 0.677142 1 Zn dyz 46 0.423853 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546406D+01
MO Center= -1.4D-01, 1.6D-01, 2.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.905113 1 Zn py 22 6.740543 1 Zn py
71 -5.483361 1 Zn fxxy 76 -5.465851 1 Zn fyyy
78 -5.464518 1 Zn fyzz 16 4.082629 1 Zn py
81 -3.574627 1 Zn fxxy 86 -3.581394 1 Zn fyyy
88 -3.581937 1 Zn fyzz 19 2.831965 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546614D+01
MO Center= -1.5D-01, 1.6D-01, -2.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.250830 1 Zn pz 23 7.035392 1 Zn pz
72 -5.724541 1 Zn fxxz 77 -5.705296 1 Zn fyyz
79 -5.703927 1 Zn fzzz 17 4.261201 1 Zn pz
82 -3.730549 1 Zn fxxz 87 -3.737907 1 Zn fyyz
89 -3.738469 1 Zn fzzz 20 2.955885 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.546769D+01
MO Center= 1.8D-01, 1.6D-01, 2.2D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.083690 1 Zn py 22 10.303872 1 Zn py
71 -8.392237 1 Zn fxxy 76 -8.352777 1 Zn fyyy
78 -8.350411 1 Zn fyzz 16 6.239402 1 Zn py
81 -5.463633 1 Zn fxxy 86 -5.474215 1 Zn fyyy
88 -5.475167 1 Zn fyzz 19 4.328192 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547020D+01
MO Center= 1.8D-01, 1.6D-01, -2.5D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.849951 1 Zn pz 23 10.104595 1 Zn pz
72 -8.231360 1 Zn fxxz 77 -8.192057 1 Zn fyyz
79 -8.189761 1 Zn fzzz 17 6.118667 1 Zn pz
82 -5.357348 1 Zn fxxz 87 -5.367987 1 Zn fyyz
89 -5.368918 1 Zn fzzz 20 4.244516 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556929D+01
MO Center= -3.6D-02, 1.6D-01, -5.8D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.048178 1 Zn px 21 12.067746 1 Zn px
73 -9.965137 1 Zn fxyy 75 -9.949460 1 Zn fxzz
70 -9.664371 1 Zn fxxx 15 7.192673 1 Zn px
80 -6.316825 1 Zn fxxx 83 -6.216166 1 Zn fxyy
85 -6.222619 1 Zn fxzz 18 4.890309 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558495D+01
MO Center= 4.3D-02, 1.6D-01, -2.3D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.238546 1 Zn gyyzz 48 -1.621020 1 Zn dxx
119 1.626540 1 Zn gzzzz 115 1.612123 1 Zn gyyyy
6 1.542523 1 Zn s 12 1.401601 1 Zn px
36 -1.390216 1 Zn dxx 41 1.382600 1 Zn dzz
39 1.369774 1 Zn dyy 35 -1.274418 1 Zn dzz
Vector 155 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.609984 1 Zn fyyz 77 -1.490492 1 Zn fyyz
69 -0.866786 1 Zn fzzz 87 0.623617 1 Zn fyyz
79 0.512832 1 Zn fzzz 89 -0.197369 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, -8.8D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.605122 1 Zn fyzz 78 -1.514935 1 Zn fyzz
66 -0.871647 1 Zn fyyy 88 0.605465 1 Zn fyzz
76 0.488389 1 Zn fyyy 86 -0.215521 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.8D-02, 1.6D-01, -1.8D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.137969 1 Zn fxyy 65 -2.120464 1 Zn fxzz
75 1.299852 1 Zn fxzz 73 -1.159004 1 Zn fxyy
83 0.557703 1 Zn fxyy 85 -0.457233 1 Zn fxzz
12 -0.106691 1 Zn px 21 -0.090420 1 Zn px
70 0.076033 1 Zn fxxx 15 -0.056089 1 Zn px
Vector 158 Occ=0.000000D+00 E= 1.561270D+01
MO Center= 1.8D-02, 1.6D-01, -8.3D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258579 1 Zn fxyz 74 -2.458938 1 Zn fxyz
84 1.014968 1 Zn fxyz 192 -0.026411 3 S dyz
Vector 159 Occ=0.000000D+00 E= 1.564530D+01
MO Center= 4.3D-02, 1.6D-01, -1.6D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.712436 1 Zn gxxyy 110 7.727882 1 Zn gxxzz
117 7.272528 1 Zn gyyzz 6 7.119453 1 Zn s
4 -4.771209 1 Zn s 30 -4.107191 1 Zn dxx
105 4.088847 1 Zn gxxxx 33 -3.791923 1 Zn dyy
35 -3.800186 1 Zn dzz 51 -3.700814 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566906D+01
MO Center= 1.6D-02, 1.6D-01, 4.8D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706926 1 Zn fxxy 71 -1.357867 1 Zn fxxy
81 0.866979 1 Zn fxxy 68 -0.668201 1 Zn fyzz
66 -0.659281 1 Zn fyyy 78 0.649130 1 Zn fyzz
76 0.643948 1 Zn fyyy 13 -0.336968 1 Zn py
22 -0.308677 1 Zn py 16 -0.155325 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.567114D+01
MO Center= 1.6D-02, 1.6D-01, -4.7D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707653 1 Zn fxxz 72 -1.348189 1 Zn fxxz
82 0.873688 1 Zn fxxz 69 -0.663169 1 Zn fzzz
67 -0.654618 1 Zn fyyz 79 0.656456 1 Zn fzzz
77 0.651489 1 Zn fyyz 14 -0.351274 1 Zn pz
23 -0.320913 1 Zn pz 17 -0.162782 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.584038D+01
MO Center= 1.8D-02, 1.6D-01, 3.1D-11, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.997750 1 Zn px 70 -2.689446 1 Zn fxxx
21 2.342406 1 Zn px 83 -2.045743 1 Zn fxyy
85 -2.050257 1 Zn fxzz 15 1.888673 1 Zn px
65 -1.734102 1 Zn fxzz 63 -1.715418 1 Zn fxyy
18 1.294007 1 Zn px 60 0.989278 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.703159D+01
MO Center= -1.0D+00, 1.6D-01, -8.0D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.172885 2 S py 127 -1.032173 2 S py
137 -0.811041 2 S py 167 -0.720462 3 S py
164 0.634384 3 S py 140 0.501753 2 S py
174 0.495318 3 S py 143 -0.343593 2 S py
177 -0.302534 3 S py 134 0.198337 2 S py
Vector 164 Occ=0.000000D+00 E= 1.703515D+01
MO Center= -1.8D+00, 1.6D-01, 5.9D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.310395 2 S pz 128 -1.152712 2 S pz
138 -0.907371 2 S pz 141 0.563980 2 S pz
168 -0.422523 3 S pz 144 -0.392599 2 S pz
165 0.372476 3 S pz 175 0.288416 3 S pz
135 0.235522 2 S pz 178 -0.171735 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.705708D+01
MO Center= 9.9D-01, 1.5D-01, 3.9D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.174104 3 S py 164 -1.031871 3 S py
174 -0.816757 3 S py 130 0.721741 2 S py
127 -0.633966 2 S py 177 0.517096 3 S py
137 -0.504754 2 S py 180 -0.376803 3 S py
140 0.323172 2 S py 171 0.252426 3 S py
Vector 166 Occ=0.000000D+00 E= 1.707401D+01
MO Center= 1.8D+00, 1.5D-01, -1.8D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.311246 3 S pz 165 -1.152595 3 S pz
175 -0.911381 3 S pz 178 0.574045 3 S pz
131 0.424078 2 S pz 181 -0.412296 3 S pz
128 -0.371987 2 S pz 138 -0.298719 2 S pz
172 0.267770 3 S pz 141 0.195400 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.725403D+01
MO Center= -5.0D-01, 1.6D-01, 7.7D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.098344 2 S px 24 1.049181 1 Zn px
169 -1.005343 3 S s 126 0.949902 2 S px
12 -0.889867 1 Zn px 166 -0.870658 3 S px
132 0.858913 2 S s 136 0.849199 2 S px
163 0.754505 3 S px 139 -0.713309 2 S px
Vector 168 Occ=0.000000D+00 E= 1.744247D+01
MO Center= 4.9D-01, 1.5D-01, -1.2D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.562502 3 S s 125 1.438117 2 S s
166 -1.111921 3 S px 54 -0.989709 1 Zn dxx
176 -0.962632 3 S px 163 0.950885 3 S px
173 0.919820 3 S px 129 0.884271 2 S px
139 0.786553 2 S px 126 -0.754659 2 S px
Vector 169 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, -2.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.748072 1 Zn gyyzz 117 -3.113134 1 Zn gyyzz
100 -0.988627 1 Zn gyyyy 104 -0.924986 1 Zn gzzzz
115 0.545425 1 Zn gyyyy 119 0.511171 1 Zn gzzzz
93 0.196503 1 Zn gxxyy 95 -0.187457 1 Zn gxxzz
110 0.117356 1 Zn gxxzz 108 -0.091942 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, -2.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.894270 1 Zn gyyyz 103 -3.767473 1 Zn gyzzz
116 -2.119003 1 Zn gyyyz 118 2.050758 1 Zn gyzzz
94 -0.382510 1 Zn gxxyz 109 0.208508 1 Zn gxxyz
97 0.049334 1 Zn gxyyz 112 -0.026848 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.935024D+01
MO Center= 1.7D-02, 1.6D-01, -3.0D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.932771 1 Zn gxyzz 113 -4.318299 1 Zn gxyzz
96 -2.892617 1 Zn gxyyy 111 1.573141 1 Zn gxyyy
91 0.249984 1 Zn gxxxy 106 -0.137518 1 Zn gxxxy
93 -0.039424 1 Zn gxxyy 95 0.032823 1 Zn gxxzz
102 -0.031271 1 Zn gyyzz
Vector 172 Occ=0.000000D+00 E= 1.935025D+01
MO Center= 1.7D-02, 1.6D-01, -2.7D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.276815 1 Zn gxyyz 112 -4.503503 1 Zn gxyyz
99 -2.555133 1 Zn gxzzz 114 1.391508 1 Zn gxzzz
92 -0.205251 1 Zn gxxxz 107 0.112953 1 Zn gxxxz
94 0.071513 1 Zn gxxyz 109 -0.038928 1 Zn gxxyz
101 -0.033324 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935146D+01
MO Center= 1.7D-02, 1.6D-01, -1.7D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.412598 1 Zn gxxyy 95 -4.273813 1 Zn gxxzz
108 -2.403277 1 Zn gxxyy 110 2.324763 1 Zn gxxzz
104 0.756861 1 Zn gzzzz 100 -0.690004 1 Zn gyyyy
119 -0.412839 1 Zn gzzzz 115 0.373990 1 Zn gyyyy
102 -0.271876 1 Zn gyyzz 117 0.145535 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935148D+01
MO Center= 1.7D-02, 1.6D-01, -8.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.687912 1 Zn gxxyz 109 -4.728858 1 Zn gxxyz
103 -1.615830 1 Zn gyzzz 101 -1.278398 1 Zn gyyyz
118 0.878804 1 Zn gyzzz 116 0.695127 1 Zn gyyyz
97 -0.090908 1 Zn gxyyz 112 0.049471 1 Zn gxyyz
92 0.039956 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935835D+01
MO Center= 1.7D-02, 1.6D-01, -3.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.098906 1 Zn gxxxy 98 -3.557768 1 Zn gxyzz
96 -2.897481 1 Zn gxyyy 106 -2.250498 1 Zn gxxxy
113 1.923412 1 Zn gxyzz 111 1.564001 1 Zn gxyyy
93 -0.095688 1 Zn gxxyy 108 0.051878 1 Zn gxxyy
37 -0.037325 1 Zn dxy 189 -0.035087 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.936013D+01
MO Center= 1.7D-02, 1.6D-01, 4.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.101741 1 Zn gxxxz 99 -3.200321 1 Zn gxzzz
97 -2.658216 1 Zn gxyyz 107 -2.251967 1 Zn gxxxz
114 1.729044 1 Zn gxzzz 112 1.433950 1 Zn gxyyz
94 -0.081391 1 Zn gxxyz 109 0.044450 1 Zn gxxyz
38 -0.037283 1 Zn dxz 190 -0.035157 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941195D+01
MO Center= 1.7D-02, 1.6D-01, 4.2D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.936855 1 Zn gxxzz 93 3.778711 1 Zn gxxyy
110 -2.205319 1 Zn gxxzz 108 -2.119161 1 Zn gxxyy
90 -1.323932 1 Zn gxxxx 102 -0.990188 1 Zn gyyzz
105 0.755023 1 Zn gxxxx 104 -0.509143 1 Zn gzzzz
48 0.497250 1 Zn dxx 100 -0.482856 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488829D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073089 1 Zn py 71 -4.078250 1 Zn fxxy
76 -4.082816 1 Zn fyyy 78 -4.082829 1 Zn fyzz
61 -3.744931 1 Zn fxxy 66 -3.743181 1 Zn fyyy
68 -3.743202 1 Zn fyzz 22 2.948052 1 Zn py
10 1.761047 1 Zn py 16 1.751352 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.489007D+01
MO Center= 1.7D-02, 1.6D-01, 1.9D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073527 1 Zn pz 72 -4.078533 1 Zn fxxz
77 -4.083116 1 Zn fyyz 79 -4.083085 1 Zn fzzz
62 -3.744982 1 Zn fxxz 67 -3.743212 1 Zn fyyz
69 -3.743248 1 Zn fzzz 23 2.948364 1 Zn pz
11 1.761090 1 Zn pz 17 1.751543 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502976D+01
MO Center= 1.8D-02, 1.6D-01, 2.3D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.259833 1 Zn px 70 -4.232837 1 Zn fxxx
73 -4.185412 1 Zn fxyy 75 -4.185397 1 Zn fxzz
60 -3.752609 1 Zn fxxx 63 -3.768017 1 Zn fxyy
65 -3.768061 1 Zn fxzz 21 3.084966 1 Zn px
15 1.865291 1 Zn px 9 1.775685 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134649D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.347302 1 Zn dyy 47 -11.243461 1 Zn dzz
33 -8.634504 1 Zn dyy 35 8.549799 1 Zn dzz
95 -7.325704 1 Zn gxxzz 100 7.330967 1 Zn gyyyy
93 7.267291 1 Zn gxxyy 104 -7.262199 1 Zn gzzzz
110 -5.418722 1 Zn gxxzz 115 5.426125 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134649D+01
MO Center= 1.7D-02, 1.6D-01, -1.7D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591441 1 Zn dyz 34 -17.184819 1 Zn dyz
94 14.593433 1 Zn gxxyz 101 14.593589 1 Zn gyyyz
103 14.593619 1 Zn gyzzz 109 10.799004 1 Zn gxxyz
116 10.798888 1 Zn gyyyz 118 10.798865 1 Zn gyzzz
40 -9.562468 1 Zn dyz 52 0.297482 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136529D+01
MO Center= 1.7D-02, 1.6D-01, -2.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581887 1 Zn dxy 31 -17.237866 1 Zn dxy
91 14.593009 1 Zn gxxxy 96 14.595902 1 Zn gxyyy
98 14.595912 1 Zn gxyzz 106 10.828409 1 Zn gxxxy
111 10.824428 1 Zn gxyyy 113 10.824416 1 Zn gxyzz
37 -9.515985 1 Zn dxy 49 0.348065 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136705D+01
MO Center= 1.7D-02, 1.6D-01, 2.2D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582553 1 Zn dxz 32 -17.238376 1 Zn dxz
92 14.593441 1 Zn gxxxz 97 14.596353 1 Zn gxyyz
99 14.596363 1 Zn gxzzz 107 10.828721 1 Zn gxxxz
112 10.824730 1 Zn gxyyz 114 10.824718 1 Zn gxzzz
38 -9.516287 1 Zn dxz 50 0.348068 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140572D+01
MO Center= 1.7D-02, 1.6D-01, -4.8D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027285 1 Zn dxx 30 -10.009420 1 Zn dxx
102 -8.470075 1 Zn gyyzz 90 8.406241 1 Zn gxxxx
47 -6.591423 1 Zn dzz 45 -6.415645 1 Zn dyy
117 -6.348107 1 Zn gyyzz 105 6.268059 1 Zn gxxxx
36 -5.434310 1 Zn dxx 35 5.119154 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674085D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978309 1 Zn gxxyy 110 27.979957 1 Zn gxxzz
117 27.973046 1 Zn gyyzz 30 -21.148964 1 Zn dxx
33 -21.147676 1 Zn dyy 35 -21.150283 1 Zn dzz
93 20.627857 1 Zn gxxyy 95 20.630060 1 Zn gxxzz
102 20.624346 1 Zn gyyzz 6 17.223796 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430589D+01
MO Center= 1.7D-02, 1.6D-01, -1.5D-12, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955791 1 Zn s 30 -26.473058 1 Zn dxx
33 -26.403892 1 Zn dyy 35 -26.403819 1 Zn dzz
108 25.679050 1 Zn gxxyy 110 25.679005 1 Zn gxxzz
117 25.651749 1 Zn gyyzz 3 20.813578 1 Zn s
6 20.207005 1 Zn s 5 -15.779088 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942705D+02
MO Center= -1.2D+00, 1.6D-01, 5.4D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.713012 2 S s 122 -1.526803 2 S s
120 -1.365116 2 S s 124 1.027874 2 S s
158 -0.930618 3 S s 159 0.828673 3 S s
125 0.809599 2 S s 123 0.753056 2 S s
157 0.741731 3 S s 161 -0.566918 3 S s
Vector 189 Occ=0.000000D+00 E= 1.943398D+02
MO Center= 1.2D+00, 1.5D-01, -1.0D-16, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.713431 3 S s 159 -1.529093 3 S s
157 -1.365211 3 S s 162 1.052030 3 S s
161 1.013292 3 S s 121 0.931216 2 S s
122 -0.831802 2 S s 120 -0.741853 2 S s
160 0.741115 3 S s 125 0.697152 2 S s
Line search:
step= 1.00 grad=-4.1D-07 hess= 5.7D-07 energy= -2575.577854 mode=accept
new step= 1.00 predicted energy= -2575.577854
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Zn 30.0000 0.01709581 0.16038778 0.00000000
2 S 16.0000 -2.21617047 0.16672323 0.00000000
3 S 16.0000 2.19907467 0.14708253 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 260.8267158906
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4522894313 18.5807794408 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.54D-06 2.51D-06 2.51D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5778542905 2.32D-04 8.68D-05 67015.7
Total DFT energy = -2575.577854290455
One electron energy = -4088.032015012038
Coulomb energy = 1373.909429492658
Exchange-Corr. energy = -122.281984661675
Nuclear repulsion energy = 260.826715890600
Numeric. integr. density = 60.999999956641
Total iterative time = 12.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475182D+02
MO Center= 1.7D-02, 1.6D-01, 1.0D-14, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914750D+01
MO Center= -2.2D+00, 1.7D-01, -6.3D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654166 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910381D+01
MO Center= 2.2D+00, 1.5D-01, -4.1D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654161 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246621D+01
MO Center= 1.7D-02, 1.6D-01, 5.2D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986446 1 Zn s 3 -0.045041 1 Zn s
4 0.033503 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744368D+01
MO Center= 1.7D-02, 1.6D-01, -4.4D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998883 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744349D+01
MO Center= 1.7D-02, 1.6D-01, 3.9D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998892 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744201D+01
MO Center= 1.7D-02, 1.6D-01, 9.6D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998860 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.227761D+00
MO Center= -2.2D+00, 1.7D-01, -3.5D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588993 2 S s 122 0.522344 2 S s
121 -0.320713 2 S s 120 -0.119651 2 S s
124 0.026782 2 S s
Vector 9 Occ=1.000000D+00 E=-8.185313D+00
MO Center= 2.2D+00, 1.5D-01, -6.3D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590234 3 S s 159 0.521365 3 S s
158 -0.320583 3 S s 157 -0.119614 3 S s
161 0.026773 3 S s
Vector 10 Occ=1.000000D+00 E=-6.196605D+00
MO Center= -2.2D+00, 1.7D-01, 1.8D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.706901 2 S py 127 0.378461 2 S py
137 0.059699 2 S py
Vector 11 Occ=1.000000D+00 E=-6.190111D+00
MO Center= -2.2D+00, 1.7D-01, 2.3D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707053 2 S pz 128 0.378568 2 S pz
138 0.059196 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.182707D+00
MO Center= -2.2D+00, 1.7D-01, 2.6D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707031 2 S px 126 0.378465 2 S px
136 0.060145 2 S px
Vector 13 Occ=1.000000D+00 E=-6.145835D+00
MO Center= 2.2D+00, 1.5D-01, 1.1D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707386 3 S pz 165 0.378399 3 S pz
175 0.058861 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.143829D+00
MO Center= 2.2D+00, 1.5D-01, -1.2D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707205 3 S px 163 0.378174 3 S px
173 0.060480 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141820D+00
MO Center= 2.2D+00, 1.5D-01, 1.2D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707905 3 S py 164 0.377510 3 S py
174 0.059433 3 S py
Vector 16 Occ=1.000000D+00 E=-5.099872D+00
MO Center= 1.6D-02, 1.6D-01, 1.1D-10, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622059 1 Zn s 4 0.315082 1 Zn s
5 -0.146019 1 Zn s 30 0.145886 1 Zn dxx
33 0.145996 1 Zn dyy 35 0.145762 1 Zn dzz
6 0.087488 1 Zn s 48 0.069405 1 Zn dxx
51 0.069111 1 Zn dyy 53 0.069114 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.491284D+00
MO Center= 1.7D-02, 1.6D-01, -6.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984768 1 Zn py 19 -0.026559 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.490545D+00
MO Center= 1.7D-02, 1.6D-01, 5.9D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984897 1 Zn pz 20 -0.026607 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.488922D+00
MO Center= 1.8D-02, 1.6D-01, 7.9D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985636 1 Zn px 18 -0.028104 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.707578D-01
MO Center= -2.0D+00, 1.7D-01, -3.6D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714366 2 S s 123 -0.361430 2 S s
125 0.277052 2 S s 122 -0.220548 2 S s
30 0.136377 1 Zn dxx 121 0.102398 2 S s
154 0.063878 2 S dyy 33 -0.061138 1 Zn dyy
35 -0.061425 1 Zn dzz 139 0.056216 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947237D-01
MO Center= 1.8D+00, 1.5D-01, 5.9D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658217 3 S s 160 -0.341197 3 S s
162 0.296665 3 S s 159 -0.214077 3 S s
30 0.209575 1 Zn dxx 33 -0.101409 1 Zn dyy
124 -0.100761 2 S s 158 0.098784 3 S s
35 -0.098148 1 Zn dzz 188 0.069261 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715599D-01
MO Center= 1.3D-02, 1.6D-01, -4.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631390 1 Zn dxz 50 0.221750 1 Zn dxz
141 -0.042640 2 S pz 178 0.034311 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708171D-01
MO Center= 6.2D-03, 1.6D-01, 6.2D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631336 1 Zn dxy 49 0.224342 1 Zn dxy
140 -0.047864 2 S py 43 0.033789 1 Zn dxy
177 0.025425 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689461D-01
MO Center= 1.9D-02, 1.6D-01, -1.2D-09, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884732 1 Zn dyy 35 -0.758568 1 Zn dzz
30 -0.120163 1 Zn dxx 51 0.111250 1 Zn dyy
53 -0.091273 1 Zn dzz 161 0.028207 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688527D-01
MO Center= 1.7D-02, 1.6D-01, 1.9D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658886 1 Zn dyz 52 0.204350 1 Zn dyz
46 0.035395 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641090D-01
MO Center= 1.0D-01, 1.6D-01, 4.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872933 1 Zn dxx 35 -0.565791 1 Zn dzz
33 -0.339095 1 Zn dyy 161 -0.197512 3 S s
124 -0.123955 2 S s 48 0.103835 1 Zn dxx
160 0.096403 3 S s 53 -0.084944 1 Zn dzz
139 0.082609 2 S px 159 0.062293 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842138D-01
MO Center= -1.2D+00, 1.6D-01, 1.6D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437652 2 S px 4 -0.337279 1 Zn s
136 0.217260 2 S px 125 -0.193338 2 S s
3 -0.164005 1 Zn s 35 0.162325 1 Zn dzz
33 0.153399 1 Zn dyy 129 -0.150962 2 S px
176 -0.144968 3 S px 162 -0.141937 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616366D-01
MO Center= -2.1D+00, 1.7D-01, -3.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631331 2 S py 137 0.304811 2 S py
143 0.249471 2 S py 130 -0.207477 2 S py
31 0.194340 1 Zn dxy 127 -0.109014 2 S py
134 -0.076909 2 S py 152 0.056005 2 S dxy
16 0.036969 1 Zn py 19 0.033688 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461548D-01
MO Center= -2.1D+00, 1.7D-01, 6.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620510 2 S pz 138 0.301340 2 S pz
144 0.259754 2 S pz 131 -0.204769 2 S pz
32 0.169409 1 Zn dxz 128 -0.107769 2 S pz
135 -0.079258 2 S pz 178 0.060553 3 S pz
153 0.053895 2 S dxz 181 0.042886 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.310006D-01
MO Center= 1.1D+00, 1.5D-01, -8.4D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454167 3 S px 139 0.288772 2 S px
173 0.234921 3 S px 179 0.171722 3 S px
166 -0.161494 3 S px 162 0.143715 3 S s
4 0.142012 1 Zn s 136 0.141270 2 S px
161 0.132492 3 S s 15 -0.116255 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900386D-01
MO Center= 2.0D+00, 1.5D-01, -5.1D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595663 3 S pz 175 0.291741 3 S pz
181 0.285735 3 S pz 32 -0.204538 1 Zn dxz
168 -0.198784 3 S pz 165 -0.105005 3 S pz
141 -0.083408 2 S pz 172 -0.079320 3 S pz
17 0.051744 1 Zn pz 190 -0.048467 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926607D-01
MO Center= 2.0D+00, 1.5D-01, 8.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556149 3 S py 180 0.331237 3 S py
174 0.268426 3 S py 167 -0.187033 3 S py
31 -0.178047 1 Zn dxy 164 -0.099196 3 S py
16 0.083342 1 Zn py 171 -0.083176 3 S py
19 0.073120 1 Zn py 140 -0.050920 2 S py
Vector 33 Occ=0.000000D+00 E=-2.627060D-01
MO Center= -5.3D-02, 1.6D-01, 3.5D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474369 1 Zn s 139 0.322909 2 S px
176 -0.322924 3 S px 7 -0.320063 1 Zn s
30 -0.279249 1 Zn dxx 124 0.227834 2 S s
142 0.227257 2 S px 179 -0.207293 3 S px
161 0.192273 3 S s 173 -0.157970 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108389D-01
MO Center= -2.3D-02, 1.6D-01, 3.2D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585948 1 Zn pz 17 0.392196 1 Zn pz
20 0.329379 1 Zn pz 178 -0.191875 3 S pz
141 -0.178319 2 S pz 144 -0.162200 2 S pz
181 -0.161572 3 S pz 153 0.160583 2 S dxz
190 -0.130411 3 S dxz 175 -0.091181 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106402D-01
MO Center= 9.8D-03, 1.5D-01, -3.3D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587511 1 Zn py 16 0.391306 1 Zn py
19 0.327745 1 Zn py 177 -0.221585 3 S py
180 -0.193297 3 S py 140 -0.177473 2 S py
152 0.169507 2 S dxy 143 -0.167079 2 S py
189 -0.112663 3 S dxy 174 -0.103470 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293562D-01
MO Center= -1.4D+00, 1.7D-01, -2.3D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.397215 2 S s 7 -1.084098 1 Zn s
8 0.799291 1 Zn s 4 0.599502 1 Zn s
133 0.411321 2 S px 169 0.379102 3 S s
142 0.347236 2 S px 5 0.252401 1 Zn s
24 0.220906 1 Zn px 124 -0.213075 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169993D-01
MO Center= 9.0D-01, 1.6D-01, -8.5D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545827 1 Zn px 169 0.499856 3 S s
8 0.405152 1 Zn s 162 -0.370433 3 S s
24 0.323777 1 Zn px 7 -0.274420 1 Zn s
161 -0.230306 3 S s 4 0.222464 1 Zn s
125 0.221925 2 S s 124 0.217306 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021133D-02
MO Center= -8.2D-01, 1.6D-01, 1.4D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785682 1 Zn py 134 0.514897 2 S py
25 -0.319687 1 Zn py 16 -0.188246 1 Zn py
152 -0.165945 2 S dxy 19 -0.155726 1 Zn py
171 0.150243 3 S py 140 -0.121329 2 S py
55 0.103059 1 Zn dxy 189 0.083249 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.964770D-02
MO Center= -6.2D-01, 1.6D-01, -1.1D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804457 1 Zn pz 135 0.474870 2 S pz
26 -0.339408 1 Zn pz 17 -0.186458 1 Zn pz
172 0.185901 3 S pz 20 -0.154426 1 Zn pz
153 -0.150848 2 S dxz 141 -0.114633 2 S pz
190 0.098620 3 S dxz 178 -0.071496 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240603D-02
MO Center= -1.3D+00, 1.6D-01, -1.8D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675541 2 S px 132 1.466768 2 S s
169 -1.354594 3 S s 24 1.169682 1 Zn px
7 0.568640 1 Zn s 8 -0.513908 1 Zn s
179 0.488291 3 S px 59 -0.402539 1 Zn dzz
170 -0.388777 3 S px 57 -0.345293 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935291D-02
MO Center= 2.4D-01, 1.6D-01, -4.0D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230895 2 S pz 172 -1.005864 3 S pz
144 -0.307732 2 S pz 181 0.285478 3 S pz
29 -0.266915 1 Zn pz 56 0.194635 1 Zn dxz
141 -0.149997 2 S pz 178 0.144380 3 S pz
153 -0.093357 2 S dxz 138 -0.086220 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849882D-02
MO Center= 2.5D-01, 1.7D-01, 7.9D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274413 2 S py 171 -0.937310 3 S py
28 -0.381437 1 Zn py 143 -0.303018 2 S py
180 0.298103 3 S py 55 0.200562 1 Zn dxy
140 -0.149059 2 S py 177 0.147933 3 S py
132 0.117593 2 S s 169 -0.106512 3 S s
Vector 43 Occ=0.000000D+00 E=-5.647838D-02
MO Center= 1.5D+00, 1.3D-01, -3.7D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.283286 2 S s 169 -4.805511 3 S s
24 4.197750 1 Zn px 170 2.531069 3 S px
133 1.766296 2 S px 142 0.798705 2 S px
27 0.557913 1 Zn px 8 -0.396292 1 Zn s
15 0.370505 1 Zn px 125 0.304650 2 S s
Vector 44 Occ=0.000000D+00 E=-4.260592D-02
MO Center= -1.1D-01, 1.6D-01, -1.7D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663991 1 Zn dyz 155 0.363836 2 S dyz
192 0.203382 3 S dyz 52 -0.166813 1 Zn dyz
40 -0.145956 1 Zn dyz 34 -0.115971 1 Zn dyz
149 0.088273 2 S dyz 116 -0.053952 1 Zn gyyyz
118 -0.053997 1 Zn gyzzz 186 0.053666 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.207953D-02
MO Center= -1.3D-01, 1.6D-01, 3.5D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854523 1 Zn dyy 59 -0.799157 1 Zn dzz
132 -0.746349 2 S s 169 0.538140 3 S s
24 -0.485020 1 Zn px 133 -0.309980 2 S px
170 -0.255406 3 S px 156 -0.186574 2 S dzz
154 0.175440 2 S dyy 27 -0.101547 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475227D-02
MO Center= -6.3D-01, 1.7D-01, -1.2D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.404536 1 Zn s 8 -3.547414 1 Zn s
169 1.850153 3 S s 54 -1.608590 1 Zn dxx
59 -1.144706 1 Zn dzz 57 -1.120945 1 Zn dyy
133 -0.976565 2 S px 132 0.921832 2 S s
142 0.735401 2 S px 179 -0.724215 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138651D-02
MO Center= 6.0D-01, 1.6D-01, -2.7D-07, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.398182 3 S s 27 2.327047 1 Zn px
132 2.111071 2 S s 7 -1.263346 1 Zn s
125 -1.038447 2 S s 162 0.715885 3 S s
170 -0.688129 3 S px 8 0.669412 1 Zn s
54 0.435045 1 Zn dxx 179 0.356053 3 S px
Vector 48 Occ=0.000000D+00 E=-2.001970D-02
MO Center= 2.4D-01, 1.6D-01, 1.7D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961788 3 S pz 29 -1.630231 1 Zn pz
135 1.557235 2 S pz 181 -0.642278 3 S pz
26 -0.515202 1 Zn pz 144 -0.305265 2 S pz
56 0.206460 1 Zn dxz 153 -0.165821 2 S dxz
178 -0.126860 3 S pz 141 -0.096655 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894384D-02
MO Center= 3.7D-01, 1.4D-01, -1.4D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054911 3 S py 28 -1.610319 1 Zn py
134 1.449177 2 S py 180 -0.741056 3 S py
25 -0.501772 1 Zn py 55 0.278855 1 Zn dxy
143 -0.237001 2 S py 152 -0.185701 2 S dxy
177 -0.143148 3 S py 174 -0.092526 3 S py
Vector 50 Occ=0.000000D+00 E=-1.944248D-03
MO Center= 6.0D-02, 1.7D-01, 6.3D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.259825 1 Zn dxy 143 0.849672 2 S py
180 -0.797081 3 S py 134 -0.586274 2 S py
152 -0.481058 2 S dxy 189 -0.323782 3 S dxy
25 0.260068 1 Zn py 31 -0.196381 1 Zn dxy
28 0.175558 1 Zn py 146 -0.154577 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.623314D-03
MO Center= 4.3D-02, 1.6D-01, -6.1D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267687 1 Zn dxz 144 0.846455 2 S pz
181 -0.814929 3 S pz 135 -0.489830 2 S pz
153 -0.457074 2 S dxz 190 -0.368431 3 S dxz
32 -0.195686 1 Zn dxz 147 -0.149478 2 S dxz
29 0.136899 1 Zn pz 26 0.133992 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163067D-02
MO Center= -8.8D-02, 1.8D-01, 4.3D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.399502 1 Zn s 169 -9.902432 3 S s
132 -7.153625 2 S s 170 3.922372 3 S px
133 -3.793341 2 S px 8 -1.681793 1 Zn s
24 1.078350 1 Zn px 57 -1.006763 1 Zn dyy
59 -0.987258 1 Zn dzz 179 0.690201 3 S px
Vector 53 Occ=0.000000D+00 E= 3.516728D-02
MO Center= 3.1D-01, 1.6D-01, 1.1D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.339988 2 S s 24 5.115655 1 Zn px
7 -4.095879 1 Zn s 169 -3.856389 3 S s
142 1.871831 2 S px 179 1.698061 3 S px
27 1.462722 1 Zn px 125 1.093962 2 S s
170 -1.071787 3 S px 15 0.987225 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.675091D-02
MO Center= 1.6D-02, 1.4D-01, -1.2D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677864 1 Zn py 16 -0.911355 1 Zn py
171 -0.753686 3 S py 19 -0.742718 1 Zn py
134 -0.665411 2 S py 28 -0.614436 1 Zn py
13 -0.304382 1 Zn py 88 0.278232 1 Zn fyzz
86 0.275596 1 Zn fyyy 81 0.236061 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.821549D-02
MO Center= 2.4D-02, 1.6D-01, 1.0D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684387 1 Zn pz 17 -0.910125 1 Zn pz
20 -0.741646 1 Zn pz 172 -0.741713 3 S pz
135 -0.689208 2 S pz 29 -0.603953 1 Zn pz
14 -0.304256 1 Zn pz 89 0.278260 1 Zn fzzz
87 0.275692 1 Zn fyyz 82 0.235585 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.412291D-02
MO Center= -1.7D+00, 1.6D-01, 8.3D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.281991 1 Zn px 132 14.266156 2 S s
169 -14.286756 3 S s 133 5.592472 2 S px
170 4.268997 3 S px 7 2.180237 1 Zn s
162 -1.329175 3 S s 179 1.243486 3 S px
59 -1.035338 1 Zn dzz 57 -1.000275 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864405D-02
MO Center= 1.8D+00, 1.5D-01, -6.4D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.979039 3 S s 24 6.789726 1 Zn px
132 5.713952 2 S s 170 3.890595 3 S px
7 -2.994237 1 Zn s 162 2.446597 3 S s
125 2.349213 2 S s 57 2.280541 1 Zn dyy
59 2.284133 1 Zn dzz 142 2.103915 2 S px
Vector 58 Occ=0.000000D+00 E= 1.342898D-01
MO Center= -1.6D+00, 1.6D-01, 2.4D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451822 2 S dyz 58 -0.495740 1 Zn dyz
192 -0.438803 3 S dyz 149 0.332749 2 S dyz
84 -0.126767 1 Zn fxyz 186 -0.093408 3 S dyz
52 0.039638 1 Zn dyz 40 0.036333 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.348956D-01
MO Center= -1.7D+00, 1.6D-01, 1.2D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744923 2 S dyy 156 -0.708274 2 S dzz
7 0.539463 1 Zn s 57 -0.417939 1 Zn dyy
142 -0.254968 2 S px 169 -0.243961 3 S s
162 -0.234538 3 S s 193 0.228008 3 S dzz
179 0.220534 3 S px 4 -0.201090 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587698D-01
MO Center= -1.8D+00, 1.6D-01, -3.6D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758385 2 S py 134 -2.449973 2 S py
140 -0.815898 2 S py 180 -0.811300 3 S py
28 0.482530 1 Zn py 171 0.394544 3 S py
152 -0.391189 2 S dxy 177 0.332550 3 S py
49 0.147809 1 Zn dxy 25 0.132264 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619195D-01
MO Center= -1.4D+00, 1.6D-01, 3.4D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.640903 2 S pz 135 -2.268987 2 S pz
181 -1.201466 3 S pz 141 -0.791497 2 S pz
172 0.758390 3 S pz 178 0.421281 3 S pz
29 0.356289 1 Zn pz 153 -0.332995 2 S dxz
50 0.149432 1 Zn dxz 138 -0.124698 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755331D-01
MO Center= -4.4D-01, 1.6D-01, 2.3D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.618826 1 Zn s 54 -7.933154 1 Zn dxx
57 -3.918110 1 Zn dyy 59 -3.902600 1 Zn dzz
142 3.704592 2 S px 179 -3.156506 3 S px
8 -3.042906 1 Zn s 162 3.045863 3 S s
125 2.574043 2 S s 132 2.391294 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924554D-01
MO Center= 1.3D+00, 1.5D-01, -5.6D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575815 3 S pz 172 2.408926 3 S pz
135 1.282193 2 S pz 144 -1.011548 2 S pz
29 -0.852260 1 Zn pz 178 0.729916 3 S pz
190 -0.634394 3 S dxz 153 0.593933 2 S dxz
141 0.275387 2 S pz 56 0.219342 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988988D-01
MO Center= 1.6D+00, 1.6D-01, 3.4D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730212 3 S py 171 -2.443438 3 S py
134 -0.935731 2 S py 177 -0.797484 3 S py
28 0.779646 1 Zn py 189 0.616269 3 S dxy
152 -0.589756 2 S dxy 143 0.573865 2 S py
55 -0.370816 1 Zn dxy 25 0.183205 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234405D-01
MO Center= 1.7D+00, 1.5D-01, -2.8D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483571 3 S dyz 58 -0.664702 1 Zn dyz
155 0.409226 2 S dyz 186 0.328668 3 S dyz
149 0.101241 2 S dyz 84 0.092747 1 Zn fxyz
52 0.071569 1 Zn dyz 40 0.049251 1 Zn dyz
109 0.025738 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274335D-01
MO Center= 1.8D+00, 1.5D-01, -1.9D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.221861 3 S s 7 -0.938220 1 Zn s
24 -0.938240 1 Zn px 193 -0.755730 3 S dzz
191 0.723163 3 S dyy 132 -0.644199 2 S s
59 0.564334 1 Zn dzz 179 -0.509142 3 S px
142 -0.309361 2 S px 156 -0.195739 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400724D-01
MO Center= 4.3D-01, 1.6D-01, 6.8D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.586259 1 Zn px 169 -14.296637 3 S s
132 12.256268 2 S s 179 4.267395 3 S px
142 3.501275 2 S px 162 -1.853137 3 S s
27 1.677463 1 Zn px 170 1.575727 3 S px
133 1.306214 2 S px 54 1.000476 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.572949D-01
MO Center= -1.7D-01, 1.6D-01, -1.7D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683721 2 S pz 181 1.448508 3 S pz
172 -1.256256 3 S pz 135 -1.247694 2 S pz
153 0.987907 2 S dxz 190 -0.763922 3 S dxz
56 0.484922 1 Zn dxz 17 -0.479399 1 Zn pz
29 0.475295 1 Zn pz 178 -0.456042 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574708D-01
MO Center= -2.5D-01, 1.6D-01, 1.4D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770760 2 S py 180 1.376830 3 S py
134 -1.263831 2 S py 171 -1.260909 3 S py
152 1.029167 2 S dxy 55 0.774640 1 Zn dxy
189 -0.677548 3 S dxy 177 -0.487720 3 S py
28 0.482847 1 Zn py 16 -0.465058 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796417D-01
MO Center= -4.7D-01, 1.6D-01, -4.0D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.188422 1 Zn s 169 -9.688678 3 S s
125 4.895482 2 S s 24 4.833900 1 Zn px
132 -3.933335 2 S s 170 3.928211 3 S px
57 -2.591697 1 Zn dyy 59 -2.588360 1 Zn dzz
124 -1.661226 2 S s 133 -1.574039 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025127D-01
MO Center= 5.0D-01, 1.7D-01, -2.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.352019 1 Zn px 132 9.015965 2 S s
7 -8.273688 1 Zn s 162 -6.231796 3 S s
125 5.056392 2 S s 133 3.211282 2 S px
169 -2.199463 3 S s 161 1.958658 3 S s
188 1.600091 3 S dxx 57 1.316321 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679725D-01
MO Center= 3.5D-01, 1.6D-01, 5.4D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684322 1 Zn dxz 181 -1.785356 3 S pz
144 1.514693 2 S pz 50 -1.230254 1 Zn dxz
190 1.082561 3 S dxz 153 0.839257 2 S dxz
172 0.597266 3 S pz 32 0.564290 1 Zn dxz
135 -0.453259 2 S pz 38 -0.335456 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.712004D-01
MO Center= 5.5D-01, 1.5D-01, -4.9D-07, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624212 1 Zn dxy 180 -1.804522 3 S py
143 1.433038 2 S py 49 -1.250024 1 Zn dxy
189 1.148122 3 S dxy 152 0.746686 2 S dxy
171 0.616507 3 S py 31 0.577192 1 Zn dxy
134 -0.411115 2 S py 37 -0.336533 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.900810D-01
MO Center= -1.5D-01, 1.6D-01, -1.8D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.503208 1 Zn dxx 4 2.558655 1 Zn s
5 2.404722 1 Zn s 169 -2.129244 3 S s
132 -1.788261 2 S s 57 1.669863 1 Zn dyy
59 1.647829 1 Zn dzz 133 -1.258074 2 S px
170 1.237812 3 S px 162 -0.999672 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019561D-01
MO Center= 1.6D-02, 1.6D-01, -1.6D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709821 1 Zn dyz 58 -1.548056 1 Zn dyz
34 -1.363288 1 Zn dyz 40 0.659048 1 Zn dyz
109 0.275760 1 Zn gxxyz 116 0.275372 1 Zn gyyyz
118 0.275000 1 Zn gyzzz 46 -0.218604 1 Zn dyz
103 0.025126 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.020916D-01
MO Center= 1.7D-02, 1.6D-01, 3.1D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.369904 1 Zn dyy 53 -1.339485 1 Zn dzz
57 -0.811689 1 Zn dyy 59 0.736507 1 Zn dzz
35 0.697754 1 Zn dzz 33 -0.665161 1 Zn dyy
41 -0.338532 1 Zn dzz 39 0.320325 1 Zn dyy
162 -0.189234 3 S s 125 -0.145959 2 S s
Vector 77 Occ=0.000000D+00 E= 5.385540D-01
MO Center= -9.0D-01, 1.6D-01, 6.7D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.242968 2 S s 162 11.292003 3 S s
54 -8.293477 1 Zn dxx 4 6.053145 1 Zn s
142 4.884806 2 S px 5 4.615252 1 Zn s
179 -2.960210 3 S px 124 -2.920306 2 S s
59 2.145560 1 Zn dzz 57 2.123601 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.608837D-01
MO Center= 9.3D-01, 1.6D-01, 1.7D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.820510 3 S s 179 -3.769894 3 S px
4 3.624562 1 Zn s 5 3.375222 1 Zn s
7 -2.909225 1 Zn s 15 -2.865447 1 Zn px
57 2.280803 1 Zn dyy 59 2.281333 1 Zn dzz
18 -2.212869 1 Zn px 125 -2.217914 2 S s
Vector 79 Occ=0.000000D+00 E= 6.066678D-01
MO Center= 9.3D-02, 1.5D-01, -4.9D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.791885 1 Zn dxy 31 -1.293784 1 Zn dxy
55 -1.229315 1 Zn dxy 189 0.801059 3 S dxy
152 0.649782 2 S dxy 37 0.623614 1 Zn dxy
111 0.261380 1 Zn gxyyy 113 0.260852 1 Zn gxyzz
106 0.250455 1 Zn gxxxy 171 0.230314 3 S py
Vector 80 Occ=0.000000D+00 E= 6.085737D-01
MO Center= 6.5D-02, 1.6D-01, 4.6D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.802751 1 Zn dxz 32 -1.297196 1 Zn dxz
56 -1.250124 1 Zn dxz 190 0.772535 3 S dxz
153 0.658219 2 S dxz 38 0.624586 1 Zn dxz
112 0.262394 1 Zn gxyyz 114 0.261859 1 Zn gxzzz
107 0.251578 1 Zn gxxxz 172 0.232972 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.250271D-01
MO Center= 2.2D-01, 1.6D-01, 3.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.547575 1 Zn s 54 -12.452702 1 Zn dxx
162 9.327825 3 S s 5 -8.197467 1 Zn s
57 -7.580820 1 Zn dyy 59 -7.585396 1 Zn dzz
125 6.940886 2 S s 4 -6.380773 1 Zn s
179 -3.478476 3 S px 3 -3.277186 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.512841D-01
MO Center= 1.7D-02, 1.6D-01, 1.8D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.567352 1 Zn fxxy 16 1.552661 1 Zn py
25 -1.391286 1 Zn py 86 -1.386679 1 Zn fyyy
88 -1.382429 1 Zn fyzz 19 0.972473 1 Zn py
13 0.878000 1 Zn py 171 0.384419 3 S py
134 0.363163 2 S py 22 -0.353391 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.552681D-01
MO Center= 1.7D-02, 1.6D-01, -1.8D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.567757 1 Zn fxxz 17 1.551920 1 Zn pz
26 -1.388285 1 Zn pz 87 -1.388337 1 Zn fyyz
89 -1.383459 1 Zn fzzz 20 0.971526 1 Zn pz
14 0.877589 1 Zn pz 172 0.382399 3 S pz
135 0.362901 2 S pz 23 -0.353337 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.113382D-01
MO Center= 7.8D-02, 1.6D-01, 1.1D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.526233 1 Zn px 169 -7.130871 3 S s
132 6.264057 2 S s 170 2.192182 3 S px
15 -1.991936 1 Zn px 133 1.863440 2 S px
80 1.706028 1 Zn fxxx 83 1.675290 1 Zn fxyy
85 1.669126 1 Zn fxzz 125 1.619653 2 S s
Vector 85 Occ=0.000000D+00 E= 9.794161D-01
MO Center= 2.4D-02, 1.6D-01, 1.3D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.883313 1 Zn s 5 4.323257 1 Zn s
54 3.459017 1 Zn dxx 132 -2.855111 2 S s
7 2.709057 1 Zn s 48 -2.474009 1 Zn dxx
125 2.478109 2 S s 162 2.437543 3 S s
169 -2.145704 3 S s 57 1.856237 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.264560D+00
MO Center= -4.8D-01, 1.6D-01, -4.2D-09, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.718554 2 S s 162 -6.474753 3 S s
24 3.151876 1 Zn px 151 -3.085435 2 S dxx
154 -3.053370 2 S dyy 156 -3.045859 2 S dzz
191 2.290072 3 S dyy 193 2.294610 3 S dzz
188 2.222327 3 S dxx 123 -1.220961 2 S s
Vector 87 Occ=0.000000D+00 E= 1.341274D+00
MO Center= -7.9D-01, 1.6D-01, -1.8D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.377713 2 S py 143 -1.315088 2 S py
81 1.290615 1 Zn fxxy 137 -1.238171 2 S py
134 0.882623 2 S py 180 -0.715299 3 S py
177 0.608841 3 S py 174 -0.584743 3 S py
171 0.554607 3 S py 86 -0.511337 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.345784D+00
MO Center= -5.2D-01, 1.6D-01, 2.0D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.329418 1 Zn fxxz 141 1.260227 2 S pz
144 -1.221899 2 S pz 138 -1.137998 2 S pz
135 0.834038 2 S pz 181 -0.836281 3 S pz
178 0.754286 3 S pz 175 -0.709036 3 S pz
172 0.622894 3 S pz 87 -0.546356 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.376346D+00
MO Center= 1.7D-02, 1.6D-01, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.951184 1 Zn fxyz 74 -0.273819 1 Zn fxyz
149 0.243113 2 S dyz 186 -0.228732 3 S dyz
64 0.108672 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.376392D+00
MO Center= 1.6D-02, 1.6D-01, -1.6D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.987415 1 Zn fxyy 85 -1.963216 1 Zn fxzz
125 0.210917 2 S s 162 0.201060 3 S s
73 -0.137261 1 Zn fxyy 7 0.136111 1 Zn s
75 0.136493 1 Zn fxzz 150 -0.131146 2 S dzz
185 -0.121754 3 S dyy 54 -0.117477 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 1.384841D+00
MO Center= 1.7D-02, 1.6D-01, -4.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.458471 1 Zn fyzz 86 -0.822050 1 Zn fyyy
78 -0.166113 1 Zn fyzz 19 0.074291 1 Zn py
16 -0.069112 1 Zn py 68 0.067878 1 Zn fyzz
76 0.055290 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.384843D+00
MO Center= 1.7D-02, 1.6D-01, -4.2D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.447806 1 Zn fyyz 89 -0.832658 1 Zn fzzz
77 -0.167363 1 Zn fyyz 20 0.077666 1 Zn pz
67 0.067596 1 Zn fyyz 17 -0.064522 1 Zn pz
79 0.054036 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.432390D+00
MO Center= 4.7D-01, 1.6D-01, -1.2D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.222207 3 S s 125 12.027544 2 S s
7 6.900721 1 Zn s 54 -6.462739 1 Zn dxx
188 -4.011341 3 S dxx 191 -3.449160 3 S dyy
193 -3.456739 3 S dzz 151 -3.286546 2 S dxx
132 -2.831947 2 S s 154 -2.802807 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.442854D+00
MO Center= 1.8D-01, 1.6D-01, -4.9D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.453243 3 S pz 141 1.353331 2 S pz
175 1.303879 3 S pz 181 1.215274 3 S pz
138 -1.181357 2 S pz 144 -1.073929 2 S pz
172 -0.668409 3 S pz 135 0.564852 2 S pz
82 -0.423653 1 Zn fxxz 50 0.419553 1 Zn dxz
Vector 95 Occ=0.000000D+00 E= 1.445988D+00
MO Center= 2.5D-01, 1.6D-01, 4.2D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.422568 3 S py 140 -1.291654 2 S py
174 -1.295689 3 S py 180 -1.207516 3 S py
137 1.118273 2 S py 143 1.013960 2 S py
171 0.669563 3 S py 81 0.661591 1 Zn fxxy
134 -0.525592 2 S py 49 -0.397527 1 Zn dxy
Vector 96 Occ=0.000000D+00 E= 1.550087D+00
MO Center= -2.8D-01, 1.6D-01, -1.5D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.169683 1 Zn s 5 2.403265 1 Zn s
169 2.232452 3 S s 7 -2.114802 1 Zn s
24 -1.954357 1 Zn px 132 -1.762188 2 S s
54 1.669255 1 Zn dxx 57 1.557608 1 Zn dyy
59 1.558868 1 Zn dzz 142 -1.562233 2 S px
Vector 97 Occ=0.000000D+00 E= 1.597709D+00
MO Center= 1.3D-01, 1.6D-01, 1.4D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.416075 1 Zn s 5 11.199860 1 Zn s
7 -9.428584 1 Zn s 54 8.772930 1 Zn dxx
57 7.405900 1 Zn dyy 59 7.405440 1 Zn dzz
3 6.963997 1 Zn s 48 5.958309 1 Zn dxx
51 5.168581 1 Zn dyy 53 5.166106 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.600654D+00
MO Center= 3.4D-01, 1.6D-01, -1.3D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.755978 1 Zn fxxz 178 -1.251790 3 S pz
175 1.021187 3 S pz 181 0.996027 3 S pz
141 -0.917351 2 S pz 144 0.770994 2 S pz
138 0.737018 2 S pz 172 -0.651593 3 S pz
135 -0.521743 2 S pz 89 -0.511025 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.602185D+00
MO Center= 5.3D-01, 1.6D-01, 2.9D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.709370 1 Zn fxxy 177 -1.343269 3 S py
174 1.109010 3 S py 180 1.066823 3 S py
140 -0.839385 2 S py 4 -0.804523 1 Zn s
143 0.715575 2 S py 171 -0.691722 3 S py
137 0.669180 2 S py 5 -0.585276 1 Zn s
Vector 100 Occ=0.000000D+00 E= 1.832248D+00
MO Center= -1.5D+00, 1.6D-01, -2.2D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.970684 1 Zn dxx 48 1.767816 1 Zn dxx
162 -1.634897 3 S s 139 -1.342384 2 S px
4 1.285130 1 Zn s 125 -1.291437 2 S s
176 1.214691 3 S px 3 0.916400 1 Zn s
148 0.862784 2 S dyy 169 -0.821481 3 S s
Vector 101 Occ=0.000000D+00 E= 1.834858D+00
MO Center= -2.2D+00, 1.7D-01, 5.5D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.901477 2 S dyz 155 -1.221552 2 S dyz
84 -0.588304 1 Zn fxyz 58 0.147081 1 Zn dyz
186 -0.042597 3 S dyz
Vector 102 Occ=0.000000D+00 E= 1.839227D+00
MO Center= -9.7D-01, 1.6D-01, 2.3D-08, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.413779 1 Zn dxx 48 2.291316 1 Zn dxx
162 -1.970177 3 S s 139 -1.744796 2 S px
176 1.592947 3 S px 4 1.529473 1 Zn s
125 -1.504580 2 S s 3 1.126554 1 Zn s
169 -1.024372 3 S s 136 0.909574 2 S px
Vector 103 Occ=0.000000D+00 E= 1.902621D+00
MO Center= 2.2D+00, 1.5D-01, -1.5D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.906997 3 S dyz 192 -1.217904 3 S dyz
84 0.530793 1 Zn fxyz 58 0.151300 1 Zn dyz
149 0.073565 2 S dyz 155 -0.055498 2 S dyz
Vector 104 Occ=0.000000D+00 E= 1.904241D+00
MO Center= 2.2D+00, 1.5D-01, -2.7D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.958382 3 S dzz 185 0.945546 3 S dyy
191 -0.608791 3 S dyy 193 0.607538 3 S dzz
83 0.370057 1 Zn fxyy 24 0.238651 1 Zn px
169 -0.234756 3 S s 85 -0.160086 1 Zn fxzz
132 0.149577 2 S s 139 -0.103695 2 S px
Vector 105 Occ=0.000000D+00 E= 1.961878D+00
MO Center= 4.0D-01, 1.6D-01, -3.0D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.040246 1 Zn px 169 -3.946112 3 S s
132 3.880148 2 S s 125 2.168217 2 S s
85 2.140998 1 Zn fxzz 83 2.117749 1 Zn fxyy
176 -1.845145 3 S px 15 -1.375259 1 Zn px
18 -1.030770 1 Zn px 188 1.003019 3 S dxx
Vector 106 Occ=0.000000D+00 E= 2.001031D+00
MO Center= -1.9D+00, 1.7D-01, 1.1D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.837114 2 S dxy 152 -1.577949 2 S dxy
81 0.900027 1 Zn fxxy 55 -0.457031 1 Zn dxy
49 -0.392332 1 Zn dxy 86 -0.366823 1 Zn fyyy
88 -0.367746 1 Zn fyzz 37 -0.356936 1 Zn dxy
31 0.345171 1 Zn dxy 143 -0.310549 2 S py
Vector 107 Occ=0.000000D+00 E= 2.010471D+00
MO Center= -1.9D+00, 1.7D-01, -4.2D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.820660 2 S dxz 153 -1.559624 2 S dxz
82 0.923066 1 Zn fxxz 56 -0.425730 1 Zn dxz
87 -0.376588 1 Zn fyyz 89 -0.377464 1 Zn fzzz
50 -0.361724 1 Zn dxz 38 -0.326747 1 Zn dxz
32 0.317190 1 Zn dxz 144 -0.291749 2 S pz
Vector 108 Occ=0.000000D+00 E= 2.055704D+00
MO Center= 1.8D+00, 1.5D-01, -2.8D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.842560 3 S dxz 190 -1.641411 3 S dxz
38 -0.948938 1 Zn dxz 32 0.864889 1 Zn dxz
50 -0.864772 1 Zn dxz 82 -0.595714 1 Zn fxxz
56 -0.502880 1 Zn dxz 153 -0.417193 2 S dxz
147 0.413129 2 S dxz 181 0.387916 3 S pz
Vector 109 Occ=0.000000D+00 E= 2.060861D+00
MO Center= 1.9D+00, 1.5D-01, 2.3D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.852975 3 S dxy 189 -1.646954 3 S dxy
37 -0.993604 1 Zn dxy 31 0.900644 1 Zn dxy
49 -0.881112 1 Zn dxy 81 -0.628352 1 Zn fxxy
55 -0.460495 1 Zn dxy 180 0.369107 3 S py
111 -0.354765 1 Zn gxyyy 113 -0.354942 1 Zn gxyzz
Vector 110 Occ=0.000000D+00 E= 2.085250D+00
MO Center= 1.7D-02, 1.6D-01, -4.7D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.677760 1 Zn dyz 34 -3.923598 1 Zn dyz
52 2.359021 1 Zn dyz 109 1.509267 1 Zn gxxyz
116 1.508137 1 Zn gyyyz 118 1.509629 1 Zn gyzzz
46 -1.369722 1 Zn dyz 58 -0.786532 1 Zn dyz
94 0.212952 1 Zn gxxyz 101 0.213384 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.085283D+00
MO Center= 1.7D-02, 1.6D-01, 1.0D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351116 1 Zn dyy 41 -2.326513 1 Zn dzz
33 -1.969309 1 Zn dyy 35 1.954194 1 Zn dzz
51 1.177089 1 Zn dyy 53 -1.181961 1 Zn dzz
115 0.759267 1 Zn gyyyy 108 0.753577 1 Zn gxxyy
110 -0.755645 1 Zn gxxzz 119 -0.749565 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.161321D+00
MO Center= 6.3D-02, 1.6D-01, -1.3D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.790199 1 Zn dxy 31 -4.064263 1 Zn dxy
49 2.726197 1 Zn dxy 111 1.533666 1 Zn gxyyy
113 1.535447 1 Zn gxyzz 106 1.524147 1 Zn gxxxy
43 -1.405975 1 Zn dxy 55 -1.359297 1 Zn dxy
183 0.318347 3 S dxy 180 0.313313 3 S py
Vector 113 Occ=0.000000D+00 E= 2.164343D+00
MO Center= 5.3D-02, 1.6D-01, 1.3D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.800082 1 Zn dxz 32 -4.073759 1 Zn dxz
50 2.736055 1 Zn dxz 112 1.535761 1 Zn gxyyz
114 1.537550 1 Zn gxzzz 107 1.526020 1 Zn gxxxz
44 -1.408719 1 Zn dxz 56 -1.354309 1 Zn dxz
181 0.308432 3 S pz 144 -0.295787 2 S pz
Vector 114 Occ=0.000000D+00 E= 2.215193D+00
MO Center= -2.6D-01, 1.6D-01, -9.4D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.660278 1 Zn dxx 4 -3.714725 1 Zn s
5 -3.275442 1 Zn s 139 -2.511487 2 S px
125 -2.392877 2 S s 176 2.283726 3 S px
162 -2.157150 3 S s 36 2.097171 1 Zn dxx
35 1.827111 1 Zn dzz 33 1.803742 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.309369D+00
MO Center= 1.5D-01, 1.6D-01, -1.8D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.323613 1 Zn px 162 -2.289011 3 S s
125 1.914059 2 S s 18 1.777153 1 Zn px
83 -1.780432 1 Zn fxyy 85 -1.781971 1 Zn fxzz
176 1.756467 3 S px 188 -1.366783 3 S dxx
124 -1.107544 2 S s 139 1.102582 2 S px
Vector 116 Occ=0.000000D+00 E= 2.472055D+00
MO Center= 2.0D-01, 1.6D-01, -1.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.539720 3 S s 125 3.951828 2 S s
54 -3.879035 1 Zn dxx 36 2.446500 1 Zn dxx
7 -2.266043 1 Zn s 30 -2.261660 1 Zn dxx
169 1.820457 3 S s 161 -1.574751 3 S s
179 -1.428283 3 S px 132 1.390819 2 S s
Vector 117 Occ=0.000000D+00 E= 3.564336D+00
MO Center= -8.6D-01, 1.6D-01, -1.4D-11, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.854407 2 S s 124 6.210036 2 S s
161 -4.016827 3 S s 162 -3.432667 3 S s
151 -3.038475 2 S dxx 154 -2.982982 2 S dyy
156 -2.981073 2 S dzz 123 -2.566274 2 S s
145 -2.312698 2 S dxx 148 -2.307295 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.687226D+00
MO Center= 7.8D-01, 1.5D-01, -7.2D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.380271 3 S s 125 7.203517 2 S s
161 5.993155 3 S s 7 5.654178 1 Zn s
124 4.026186 2 S s 54 -3.878978 1 Zn dxx
188 -3.609485 3 S dxx 191 -3.422434 3 S dyy
193 -3.423978 3 S dzz 160 -2.727793 3 S s
Vector 119 Occ=0.000000D+00 E= 3.737222D+00
MO Center= 1.7D-02, 1.6D-01, 1.4D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.464688 1 Zn fxxy 76 1.412981 1 Zn fyyy
78 1.408007 1 Zn fyzz 13 -1.218100 1 Zn py
86 -0.937371 1 Zn fyyy 88 -0.935519 1 Zn fyzz
81 -0.924308 1 Zn fxxy 16 0.544108 1 Zn py
25 -0.510022 1 Zn py 22 -0.398508 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.740227D+00
MO Center= 1.7D-02, 1.6D-01, -1.2D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464899 1 Zn fxxz 77 1.414291 1 Zn fyyz
79 1.409321 1 Zn fzzz 14 -1.216534 1 Zn pz
87 -0.939040 1 Zn fyyz 89 -0.937180 1 Zn fzzz
82 -0.925865 1 Zn fxxz 17 0.544979 1 Zn pz
26 -0.509971 1 Zn pz 23 -0.397472 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940131D+00
MO Center= 8.1D-02, 1.6D-01, 1.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.355207 1 Zn px 162 -1.791979 3 S s
132 1.732790 2 S s 161 -1.671994 3 S s
169 -1.599739 3 S s 73 -1.518087 1 Zn fxyy
75 -1.509734 1 Zn fxzz 70 -1.241806 1 Zn fxxx
12 1.180014 1 Zn px 124 1.121061 2 S s
Vector 122 Occ=0.000000D+00 E= 4.193008D+00
MO Center= 1.0D-02, 1.6D-01, -6.1D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.477799 1 Zn s 3 14.642528 1 Zn s
48 11.370285 1 Zn dxx 51 11.010213 1 Zn dyy
53 11.009905 1 Zn dzz 6 -10.601043 1 Zn s
5 9.306901 1 Zn s 7 -6.328748 1 Zn s
54 6.213088 1 Zn dxx 57 6.139931 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665600D+00
MO Center= 1.7D-02, 1.6D-01, 1.4D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.833832 1 Zn fyzz 88 -1.563120 1 Zn fyzz
76 -0.946300 1 Zn fyyy 86 0.526870 1 Zn fyyy
68 0.158664 1 Zn fyzz 66 -0.052998 1 Zn fyyy
19 -0.038937 1 Zn py 16 0.034699 1 Zn py
Vector 124 Occ=0.000000D+00 E= 4.665600D+00
MO Center= 1.7D-02, 1.6D-01, 1.4D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.837000 1 Zn fyyz 87 -1.565289 1 Zn fyyz
79 -0.943133 1 Zn fzzz 89 0.524702 1 Zn fzzz
67 0.158735 1 Zn fyyz 69 -0.052927 1 Zn fzzz
20 -0.038599 1 Zn pz 17 0.034124 1 Zn pz
74 0.026128 1 Zn fxyz
Vector 125 Occ=0.000000D+00 E= 4.675134D+00
MO Center= 1.7D-02, 1.6D-01, 7.5D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635167 1 Zn fxyz 84 -2.584041 1 Zn fxyz
64 0.259967 1 Zn fxyz 192 0.083367 3 S dyz
155 -0.073639 2 S dyz 186 -0.044342 3 S dyz
149 0.040430 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675144D+00
MO Center= 1.7D-02, 1.6D-01, 1.7D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.318857 1 Zn fxyy 75 -2.316288 1 Zn fxzz
83 -1.294800 1 Zn fxyy 85 1.289252 1 Zn fxzz
63 0.129917 1 Zn fxyy 65 -0.130049 1 Zn fxzz
191 0.042966 3 S dyy 193 -0.040467 3 S dzz
154 -0.038464 2 S dyy 156 0.035176 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790829D+00
MO Center= 1.9D-02, 1.6D-01, -4.0D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.969036 1 Zn fxxy 81 -1.802834 1 Zn fxxy
78 -0.773027 1 Zn fyzz 76 -0.757064 1 Zn fyyy
88 0.563229 1 Zn fyzz 86 0.554335 1 Zn fyyy
189 -0.280161 3 S dxy 152 0.254562 2 S dxy
61 0.169555 1 Zn fxxy 177 0.142144 3 S py
Vector 128 Occ=0.000000D+00 E= 4.792636D+00
MO Center= 1.9D-02, 1.6D-01, 4.0D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.968564 1 Zn fxxz 82 -1.803082 1 Zn fxxz
79 -0.765518 1 Zn fzzz 77 -0.749827 1 Zn fyyz
89 0.559221 1 Zn fzzz 87 0.550479 1 Zn fyyz
190 -0.279794 3 S dxz 153 0.255037 2 S dxz
62 0.169729 1 Zn fxxz 178 0.141750 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092043D+00
MO Center= 1.7D-02, 1.6D-01, 3.2D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.978574 1 Zn fxyy 85 1.984874 1 Zn fxzz
75 -1.717344 1 Zn fxzz 73 -1.706984 1 Zn fxyy
70 1.469408 1 Zn fxxx 15 -1.189689 1 Zn px
24 1.181964 1 Zn px 162 1.079633 3 S s
169 -1.082940 3 S s 132 0.908867 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993270D+00
MO Center= 1.7D-02, 1.6D-01, -2.3D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.290352 1 Zn dyz 40 -3.932915 1 Zn dyz
109 -3.378882 1 Zn gxxyz 116 -3.392419 1 Zn gyyyz
118 -3.388832 1 Zn gyzzz 46 1.671893 1 Zn dyz
52 -1.348253 1 Zn dyz 58 0.400158 1 Zn dyz
94 -0.064855 1 Zn gxxyz 103 -0.062954 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993277D+00
MO Center= 1.7D-02, 1.6D-01, -9.0D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.652694 1 Zn dyy 35 -2.637620 1 Zn dzz
39 -1.979680 1 Zn dyy 41 1.953212 1 Zn dzz
115 -1.705956 1 Zn gyyyy 108 -1.693437 1 Zn gxxyy
110 1.685396 1 Zn gxxzz 119 1.684641 1 Zn gzzzz
45 0.844248 1 Zn dyy 47 -0.827631 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051442D+00
MO Center= 1.6D-02, 1.6D-01, -1.8D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519748 1 Zn dxy 37 -4.161470 1 Zn dxy
111 -3.508745 1 Zn gxyyy 113 -3.505249 1 Zn gxyzz
106 -3.414697 1 Zn gxxxy 43 1.752975 1 Zn dxy
49 -1.620056 1 Zn dxy 55 0.663161 1 Zn dxy
180 -0.110760 3 S py 143 0.108548 2 S py
Vector 133 Occ=0.000000D+00 E= 6.053528D+00
MO Center= 1.6D-02, 1.6D-01, 1.7D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.521111 1 Zn dxz 38 -4.162989 1 Zn dxz
112 -3.510029 1 Zn gxyyz 114 -3.506541 1 Zn gxzzz
107 -3.416122 1 Zn gxxxz 44 1.753459 1 Zn dxz
50 -1.620665 1 Zn dxz 56 0.663170 1 Zn dxz
181 -0.110772 3 S pz 144 0.108532 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213645D+00
MO Center= 1.9D-02, 1.6D-01, -1.0D-10, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.595088 1 Zn dxx 36 -2.868096 1 Zn dxx
54 2.279030 1 Zn dxx 162 -2.188407 3 S s
105 -2.103445 1 Zn gxxxx 117 2.109894 1 Zn gyyzz
125 -1.900923 2 S s 35 -1.810818 1 Zn dzz
33 -1.785835 1 Zn dyy 48 -1.521535 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082661D+00
MO Center= 1.7D-02, 1.6D-01, -1.5D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.879301 1 Zn gyyzz 115 -0.872049 1 Zn gyyyy
102 -0.709016 1 Zn gyyzz 108 0.698251 1 Zn gxxyy
119 -0.664652 1 Zn gzzzz 110 -0.561458 1 Zn gxxzz
4 -0.456579 1 Zn s 48 -0.169166 1 Zn dxx
51 -0.165174 1 Zn dyy 53 -0.165740 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082686D+00
MO Center= 1.7D-02, 1.6D-01, -1.5D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.416638 1 Zn gyyyz 118 -2.997452 1 Zn gyzzz
109 -1.273069 1 Zn gxxyz 101 -0.526060 1 Zn gyyyz
103 0.460589 1 Zn gyzzz 94 0.195379 1 Zn gxxyz
112 0.055744 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084471D+00
MO Center= 1.7D-02, 1.6D-01, -2.1D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.740072 1 Zn gxyzz 111 -2.451073 1 Zn gxyyy
98 -1.035552 1 Zn gxyzz 96 0.378174 1 Zn gxyyy
106 0.217095 1 Zn gxxxy 91 -0.032158 1 Zn gxxxy
117 -0.031806 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084478D+00
MO Center= 1.7D-02, 1.6D-01, -1.8D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.026932 1 Zn gxyyz 114 -2.168971 1 Zn gxzzz
97 -1.081853 1 Zn gxyyz 99 0.332604 1 Zn gxzzz
107 -0.184351 1 Zn gxxxz 109 0.042962 1 Zn gxxyz
116 -0.028714 1 Zn gyyyz 92 0.027278 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085168D+00
MO Center= 1.8D-02, 1.6D-01, 2.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.665017 1 Zn gxxyy 110 -3.613739 1 Zn gxxzz
117 -0.858148 1 Zn gyyzz 119 0.729605 1 Zn gzzzz
93 -0.573870 1 Zn gxxyy 95 0.544995 1 Zn gxxzz
115 -0.478618 1 Zn gyyyy 102 0.122735 1 Zn gyyzz
104 -0.117320 1 Zn gzzzz 4 0.092487 1 Zn s
Vector 140 Occ=0.000000D+00 E= 7.085185D+00
MO Center= 1.8D-02, 1.6D-01, 3.8D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.277153 1 Zn gxxyz 118 -1.768467 1 Zn gyzzz
94 -1.118616 1 Zn gxxyz 116 -0.647469 1 Zn gyyyz
103 0.272945 1 Zn gyzzz 101 0.100524 1 Zn gyyyz
112 -0.052734 1 Zn gxyyz 107 0.032400 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.096044D+00
MO Center= 1.8D-02, 1.6D-01, 4.1D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548325 1 Zn gxxxy 113 -2.952613 1 Zn gxyzz
111 -2.392424 1 Zn gxyyy 91 -0.528773 1 Zn gxxxy
98 0.468694 1 Zn gxyzz 96 0.382647 1 Zn gxyyy
31 -0.145076 1 Zn dxy 37 0.123047 1 Zn dxy
49 0.092260 1 Zn dxy 189 0.084273 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098110D+00
MO Center= 1.8D-02, 1.6D-01, -3.7D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549508 1 Zn gxxxz 114 -2.653758 1 Zn gxzzz
112 -2.178266 1 Zn gxyyz 92 -0.528929 1 Zn gxxxz
99 0.422476 1 Zn gxzzz 97 0.349458 1 Zn gxyyz
32 -0.143871 1 Zn dxz 38 0.122255 1 Zn dxz
50 0.091959 1 Zn dxz 190 0.084184 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178743D+00
MO Center= 1.7D-02, 1.6D-01, 1.1D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.868750 1 Zn gxxzz 108 2.765863 1 Zn gxxyy
105 -1.510273 1 Zn gxxxx 117 -0.976792 1 Zn gyyzz
3 0.741504 1 Zn s 48 -0.670643 1 Zn dxx
5 0.643891 1 Zn s 4 0.640437 1 Zn s
95 -0.607271 1 Zn gxxzz 93 -0.591661 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045980D+00
MO Center= 1.8D-02, 1.6D-01, -8.6D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.382913 1 Zn s 3 27.333973 1 Zn s
6 -24.371121 1 Zn s 48 20.212851 1 Zn dxx
51 19.799980 1 Zn dyy 53 19.799305 1 Zn dzz
108 -17.453945 1 Zn gxxyy 110 -17.454532 1 Zn gxxzz
117 -17.448045 1 Zn gyyzz 39 -11.916905 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200616D+01
MO Center= -1.6D+00, 1.6D-01, -6.8D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.752340 2 S s 125 3.792112 2 S s
122 -2.953970 2 S s 145 -2.261319 2 S dxx
148 -2.250676 2 S dyy 150 -2.251102 2 S dzz
161 -1.960107 3 S s 154 -1.707632 2 S dyy
156 -1.707443 2 S dzz 151 -1.677341 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.208854D+01
MO Center= 1.6D+00, 1.5D-01, -1.7D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.703515 3 S s 162 4.630542 3 S s
159 -2.953135 3 S s 125 2.570750 2 S s
182 -2.298185 3 S dxx 185 -2.293408 3 S dyy
187 -2.291825 3 S dzz 7 2.101770 1 Zn s
124 1.860685 2 S s 188 -1.865716 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542199D+01
MO Center= 1.7D-02, 1.6D-01, 3.9D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.519087 1 Zn gxxyy 115 1.510469 1 Zn gyyyy
119 -1.466471 1 Zn gzzzz 110 -1.457372 1 Zn gxxzz
39 1.351963 1 Zn dyy 41 -1.322902 1 Zn dzz
95 0.934201 1 Zn gxxzz 100 -0.924367 1 Zn gyyyy
104 0.926121 1 Zn gzzzz 93 -0.914073 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542200D+01
MO Center= 1.7D-02, 1.6D-01, 2.1D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.976522 1 Zn gxxyz 116 2.977157 1 Zn gyyyz
118 2.976848 1 Zn gyzzz 40 2.674918 1 Zn dyz
94 -1.848318 1 Zn gxxyz 101 -1.851057 1 Zn gyyyz
103 -1.849995 1 Zn gyzzz 34 -1.482938 1 Zn dyz
52 0.677202 1 Zn dyz 46 0.423778 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546371D+01
MO Center= -1.4D-01, 1.6D-01, 2.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.676655 1 Zn py 22 6.545868 1 Zn py
71 -5.323108 1 Zn fxxy 76 -5.308606 1 Zn fyyy
78 -5.306855 1 Zn fyzz 16 3.964719 1 Zn py
81 -3.472055 1 Zn fxxy 86 -3.477685 1 Zn fyyy
88 -3.478393 1 Zn fyzz 19 2.750159 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546467D+01
MO Center= -1.2D-01, 1.6D-01, -2.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.491256 1 Zn pz 23 5.535084 1 Zn pz
72 -4.500202 1 Zn fxxz 77 -4.489782 1 Zn fyyz
79 -4.488430 1 Zn fzzz 17 3.352615 1 Zn pz
82 -2.935932 1 Zn fxxz 87 -2.940433 1 Zn fyyz
89 -2.940985 1 Zn fzzz 107 2.714217 1 Zn gxxxz
Vector 151 Occ=0.000000D+00 E= 1.546760D+01
MO Center= 1.7D-01, 1.6D-01, 2.2D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.230179 1 Zn py 22 10.428739 1 Zn py
71 -8.494183 1 Zn fxxy 76 -8.454316 1 Zn fyyy
78 -8.450447 1 Zn fyzz 16 6.315023 1 Zn py
81 -5.529696 1 Zn fxxy 86 -5.540432 1 Zn fyyy
88 -5.541991 1 Zn fyzz 19 4.380635 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.546905D+01
MO Center= 1.6D-01, 1.6D-01, -2.5D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.898577 1 Zn pz 23 10.998798 1 Zn pz
72 -8.957153 1 Zn fxxz 77 -8.918817 1 Zn fyyz
79 -8.914833 1 Zn fzzz 17 6.660215 1 Zn pz
82 -5.832263 1 Zn fxxz 87 -5.842350 1 Zn fyyz
89 -5.843963 1 Zn fzzz 20 4.620169 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556864D+01
MO Center= -2.9D-02, 1.6D-01, -1.3D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.070136 1 Zn px 21 12.086562 1 Zn px
73 -9.986510 1 Zn fxyy 75 -9.959058 1 Zn fxzz
70 -9.679606 1 Zn fxxx 15 7.204076 1 Zn px
80 -6.326664 1 Zn fxxx 83 -6.223593 1 Zn fxyy
85 -6.234871 1 Zn fxzz 18 4.898086 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558465D+01
MO Center= 3.9D-02, 1.6D-01, 7.5D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.213046 1 Zn gyyzz 48 -1.608907 1 Zn dxx
119 1.614658 1 Zn gzzzz 115 1.598503 1 Zn gyyyy
6 1.514874 1 Zn s 36 -1.402484 1 Zn dxx
41 1.377210 1 Zn dzz 39 1.362784 1 Zn dyy
35 -1.261181 1 Zn dzz 33 -1.252863 1 Zn dyy
Vector 155 Occ=0.000000D+00 E= 1.560454D+01
MO Center= 1.7D-02, 1.6D-01, -1.4D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.601929 1 Zn fyzz 78 -1.519980 1 Zn fyzz
66 -0.874757 1 Zn fyyy 88 0.600314 1 Zn fyzz
76 0.483447 1 Zn fyyy 86 -0.220764 1 Zn fyyy
71 -0.030819 1 Zn fxxy 13 0.029268 1 Zn py
Vector 156 Occ=0.000000D+00 E= 1.560454D+01
MO Center= 1.7D-02, 1.6D-01, -1.2D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.613099 1 Zn fyyz 77 -1.485593 1 Zn fyyz
69 -0.863588 1 Zn fzzz 87 0.628944 1 Zn fyyz
79 0.517834 1 Zn fzzz 89 -0.192134 1 Zn fzzz
72 0.030313 1 Zn fxxz 14 -0.028365 1 Zn pz
17 -0.026533 1 Zn pz 23 -0.025122 1 Zn pz
Vector 157 Occ=0.000000D+00 E= 1.561086D+01
MO Center= 1.8D-02, 1.6D-01, -1.3D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258566 1 Zn fxyz 74 -2.459334 1 Zn fxyz
84 1.015222 1 Zn fxyz 192 -0.026437 3 S dyz
Vector 158 Occ=0.000000D+00 E= 1.561086D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.132605 1 Zn fxyy 65 -2.125614 1 Zn fxzz
75 1.341263 1 Zn fxzz 73 -1.117874 1 Zn fxyy
83 0.578344 1 Zn fxyy 85 -0.436798 1 Zn fxzz
12 -0.158719 1 Zn px 21 -0.136162 1 Zn px
70 0.109652 1 Zn fxxx 15 -0.081561 1 Zn px
Vector 159 Occ=0.000000D+00 E= 1.564481D+01
MO Center= 4.0D-02, 1.6D-01, -1.3D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.718031 1 Zn gxxyy 110 7.729374 1 Zn gxxzz
117 7.284189 1 Zn gyyzz 6 7.126302 1 Zn s
4 -4.776868 1 Zn s 30 -4.106376 1 Zn dxx
105 4.086351 1 Zn gxxxx 33 -3.797436 1 Zn dyy
35 -3.803534 1 Zn dzz 51 -3.703054 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566864D+01
MO Center= 1.6D-02, 1.6D-01, 5.1D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706681 1 Zn fxxy 71 -1.361735 1 Zn fxxy
81 0.864557 1 Zn fxxy 68 -0.679140 1 Zn fyzz
66 -0.655862 1 Zn fyyy 78 0.651544 1 Zn fyzz
76 0.638105 1 Zn fyyy 13 -0.331511 1 Zn py
22 -0.303970 1 Zn py 16 -0.152425 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.566877D+01
MO Center= 1.6D-02, 1.6D-01, -5.1D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.706838 1 Zn fxxz 72 -1.364418 1 Zn fxxz
82 0.863180 1 Zn fxxz 69 -0.667620 1 Zn fzzz
67 -0.644478 1 Zn fyyz 79 0.642615 1 Zn fzzz
77 0.629256 1 Zn fyyz 14 -0.328248 1 Zn pz
23 -0.301082 1 Zn pz 17 -0.150815 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.583932D+01
MO Center= 1.8D-02, 1.6D-01, 1.8D-11, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.994342 1 Zn px 70 -2.687147 1 Zn fxxx
21 2.339441 1 Zn px 83 -2.046019 1 Zn fxyy
85 -2.046957 1 Zn fxzz 15 1.886862 1 Zn px
63 -1.723031 1 Zn fxyy 65 -1.726423 1 Zn fxzz
18 1.292761 1 Zn px 60 0.989449 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.700860D+01
MO Center= -2.1D+00, 1.7D-01, -4.1D-10, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.355916 2 S py 127 -1.192500 2 S py
137 -0.938463 2 S py 140 0.585247 2 S py
143 -0.411056 2 S py 134 0.251108 2 S py
167 -0.240336 3 S py 164 0.212390 3 S py
174 0.161878 3 S py 71 0.109072 1 Zn fxxy
Vector 164 Occ=0.000000D+00 E= 1.701502D+01
MO Center= -2.0D+00, 1.7D-01, 4.9D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.342798 2 S pz 128 -1.180880 2 S pz
138 -0.929334 2 S pz 141 0.578998 2 S pz
144 -0.405445 2 S pz 168 -0.305440 3 S pz
165 0.269528 3 S pz 135 0.246156 2 S pz
175 0.207015 3 S pz 178 -0.120506 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.706751D+01
MO Center= 2.0D+00, 1.5D-01, -8.7D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.343446 3 S pz 165 -1.180865 3 S pz
175 -0.933160 3 S pz 178 0.586984 3 S pz
181 -0.419707 3 S pz 131 0.307061 2 S pz
128 -0.269001 2 S pz 172 0.269732 3 S pz
138 -0.217461 2 S pz 72 0.163116 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707458D+01
MO Center= 2.1D+00, 1.5D-01, 2.6D-11, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.356230 3 S py 164 -1.192642 3 S py
174 -0.942262 3 S py 177 0.591989 3 S py
180 -0.422192 3 S py 171 0.269784 3 S py
130 0.242032 2 S py 127 -0.211839 2 S py
137 -0.172410 2 S py 71 0.157491 1 Zn fxxy
Vector 167 Occ=0.000000D+00 E= 1.725000D+01
MO Center= -6.3D-01, 1.6D-01, -3.4D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.123187 2 S px 24 1.047043 1 Zn px
169 -1.012739 3 S s 126 0.971063 2 S px
12 -0.885397 1 Zn px 136 0.869633 2 S px
132 0.847733 2 S s 166 -0.838515 3 S px
139 -0.735493 2 S px 163 0.727022 3 S px
Vector 168 Occ=0.000000D+00 E= 1.744130D+01
MO Center= 6.1D-01, 1.5D-01, -4.8D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.561085 3 S s 125 1.430772 2 S s
166 -1.136353 3 S px 54 -0.987635 1 Zn dxx
176 -0.978178 3 S px 163 0.972066 3 S px
173 0.938678 3 S px 129 0.852531 2 S px
139 0.765728 2 S px 7 -0.734214 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.934761D+01
MO Center= 1.7D-02, 1.6D-01, -3.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.701837 1 Zn gyyzz 117 -3.088286 1 Zn gyyzz
100 -1.045907 1 Zn gyyyy 104 -0.852719 1 Zn gzzzz
93 0.586132 1 Zn gxxyy 95 -0.574878 1 Zn gxxzz
115 0.576515 1 Zn gyyyy 119 0.471762 1 Zn gzzzz
110 0.328083 1 Zn gxxzz 108 -0.304195 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934761D+01
MO Center= 1.7D-02, 1.6D-01, -3.4D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.993299 1 Zn gyyyz 103 -3.607304 1 Zn gyzzz
116 -2.172968 1 Zn gyyyz 118 1.963670 1 Zn gyzzz
94 -1.159863 1 Zn gxxyz 109 0.631653 1 Zn gxxyz
97 0.064996 1 Zn gxyyz 112 -0.035373 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.934913D+01
MO Center= 1.7D-02, 1.6D-01, -3.6D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.993034 1 Zn gxyzz 113 -4.351103 1 Zn gxyzz
96 -2.842219 1 Zn gxyyy 111 1.546089 1 Zn gxyyy
91 0.178712 1 Zn gxxxy 106 -0.098314 1 Zn gxxxy
102 -0.037422 1 Zn gyyzz 93 -0.035029 1 Zn gxxyy
95 0.030220 1 Zn gxxzz
Vector 172 Occ=0.000000D+00 E= 1.934913D+01
MO Center= 1.7D-02, 1.6D-01, -3.5D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.251662 1 Zn gxyyz 112 -4.490281 1 Zn gxyyz
99 -2.584966 1 Zn gxzzz 114 1.407659 1 Zn gxzzz
92 -0.166365 1 Zn gxxxz 107 0.091534 1 Zn gxxxz
94 0.065042 1 Zn gxxyz 101 -0.036173 1 Zn gyyyz
109 -0.035405 1 Zn gxxyz
Vector 173 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, 5.9D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.340103 1 Zn gxxyy 95 -4.277973 1 Zn gxxzz
108 -2.365066 1 Zn gxxyy 110 2.326005 1 Zn gxxzz
104 0.841674 1 Zn gzzzz 102 -0.776497 1 Zn gyyzz
100 -0.594072 1 Zn gyyyy 119 -0.459452 1 Zn gzzzz
117 0.419390 1 Zn gyyzz 115 0.321461 1 Zn gyyyy
Vector 174 Occ=0.000000D+00 E= 1.935043D+01
MO Center= 1.7D-02, 1.6D-01, 6.2D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.618535 1 Zn gxxyz 109 -4.691323 1 Zn gxxyz
103 -1.947358 1 Zn gyzzz 118 1.059366 1 Zn gyzzz
101 -0.924291 1 Zn gyyyz 116 0.502547 1 Zn gyyyz
97 -0.078890 1 Zn gxyyz 112 0.042939 1 Zn gxyyz
92 0.038416 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935804D+01
MO Center= 1.7D-02, 1.6D-01, -3.9D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.102641 1 Zn gxxxy 98 -3.419772 1 Zn gxyzz
96 -2.947202 1 Zn gxyyy 106 -2.252609 1 Zn gxxxy
113 1.848407 1 Zn gxyzz 111 1.591108 1 Zn gxyyy
93 -0.095201 1 Zn gxxyy 108 0.051609 1 Zn gxxyy
37 -0.037336 1 Zn dxy 189 -0.035158 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.935873D+01
MO Center= 1.7D-02, 1.6D-01, 4.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.103451 1 Zn gxxxz 99 -3.176202 1 Zn gxzzz
97 -2.736272 1 Zn gxyyz 107 -2.253046 1 Zn gxxxz
114 1.716081 1 Zn gxzzz 112 1.476546 1 Zn gxyyz
94 -0.079751 1 Zn gxxyz 109 0.043560 1 Zn gxxyz
38 -0.037181 1 Zn dxz 190 -0.035156 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941120D+01
MO Center= 1.7D-02, 1.6D-01, -3.2D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.894590 1 Zn gxxzz 93 3.822131 1 Zn gxxyy
110 -2.182141 1 Zn gxxzz 108 -2.142538 1 Zn gxxyy
90 -1.324108 1 Zn gxxxx 102 -0.990209 1 Zn gyyzz
105 0.755316 1 Zn gxxxx 104 -0.502124 1 Zn gzzzz
48 0.497128 1 Zn dxx 100 -0.489933 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488808D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073208 1 Zn py 71 -4.078347 1 Zn fxxy
76 -4.082894 1 Zn fyyy 78 -4.082923 1 Zn fyzz
61 -3.744923 1 Zn fxxy 66 -3.743193 1 Zn fyyy
68 -3.743196 1 Zn fyzz 22 2.948147 1 Zn py
10 1.761052 1 Zn py 16 1.751409 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.488918D+01
MO Center= 1.7D-02, 1.6D-01, 1.9D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073807 1 Zn pz 72 -4.078748 1 Zn fxxz
77 -4.083296 1 Zn fyyz 79 -4.083281 1 Zn fzzz
62 -3.744958 1 Zn fxxz 67 -3.743246 1 Zn fyyz
69 -3.743263 1 Zn fzzz 23 2.948590 1 Zn pz
11 1.761101 1 Zn pz 17 1.751678 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502880D+01
MO Center= 1.8D-02, 1.6D-01, 2.3D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.260117 1 Zn px 70 -4.233030 1 Zn fxxx
73 -4.185604 1 Zn fxyy 75 -4.185630 1 Zn fxzz
60 -3.752626 1 Zn fxxx 63 -3.768049 1 Zn fxyy
65 -3.768033 1 Zn fxzz 21 3.085204 1 Zn px
15 1.865422 1 Zn px 9 1.775696 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134604D+01
MO Center= 1.7D-02, 1.6D-01, -4.7D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.357713 1 Zn dyy 47 -11.232712 1 Zn dzz
33 -8.642034 1 Zn dyy 35 8.541982 1 Zn dzz
95 -7.333790 1 Zn gxxzz 100 7.337609 1 Zn gyyyy
93 7.259034 1 Zn gxxyy 104 -7.255329 1 Zn gzzzz
110 -5.425205 1 Zn gxxzz 115 5.430809 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134605D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591448 1 Zn dyz 34 -17.184795 1 Zn dyz
94 14.593484 1 Zn gxxyz 101 14.593577 1 Zn gyyyz
103 14.593619 1 Zn gyzzz 109 10.798955 1 Zn gxxyz
116 10.798883 1 Zn gyyyz 118 10.798850 1 Zn gyzzz
40 -9.562487 1 Zn dyz 52 0.297472 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136482D+01
MO Center= 1.7D-02, 1.6D-01, -2.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581901 1 Zn dxy 31 -17.237842 1 Zn dxy
91 14.593015 1 Zn gxxxy 96 14.595891 1 Zn gxyyy
98 14.595964 1 Zn gxyzz 106 10.828394 1 Zn gxxxy
111 10.824426 1 Zn gxyyy 113 10.824372 1 Zn gxyzz
37 -9.516008 1 Zn dxy 49 0.348049 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136510D+01
MO Center= 1.7D-02, 1.6D-01, 2.2D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582574 1 Zn dxz 32 -17.238275 1 Zn dxz
92 14.593467 1 Zn gxxxz 97 14.596314 1 Zn gxyyz
99 14.596387 1 Zn gxzzz 107 10.828644 1 Zn gxxxz
112 10.824695 1 Zn gxyyz 114 10.824641 1 Zn gxzzz
38 -9.516366 1 Zn dxz 50 0.348025 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140532D+01
MO Center= 1.7D-02, 1.6D-01, -5.5D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027425 1 Zn dxx 30 -10.009856 1 Zn dxx
102 -8.469331 1 Zn gyyzz 90 8.406438 1 Zn gxxxx
47 -6.610370 1 Zn dzz 45 -6.395897 1 Zn dyy
117 -6.347132 1 Zn gyyzz 105 6.268388 1 Zn gxxxx
36 -5.434363 1 Zn dxx 35 5.133187 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674056D+01
MO Center= 1.7D-02, 1.6D-01, -1.4D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978156 1 Zn gxxyy 110 27.979251 1 Zn gxxzz
117 27.972908 1 Zn gyyzz 30 -21.148310 1 Zn dxx
33 -21.147933 1 Zn dyy 35 -21.149665 1 Zn dzz
93 20.627903 1 Zn gxxyy 95 20.629359 1 Zn gxxzz
102 20.624421 1 Zn gyyzz 6 17.223495 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430591D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-12, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955930 1 Zn s 30 -26.473399 1 Zn dxx
33 -26.404143 1 Zn dyy 35 -26.404167 1 Zn dzz
108 25.679441 1 Zn gxxyy 110 25.679477 1 Zn gxxzz
117 25.652140 1 Zn gyyzz 3 20.813623 1 Zn s
6 20.207250 1 Zn s 5 -15.779209 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942635D+02
MO Center= -1.5D+00, 1.6D-01, 6.9D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.773547 2 S s 122 -1.580880 2 S s
120 -1.413359 2 S s 124 1.063126 2 S s
125 0.856087 2 S s 158 -0.809349 3 S s
123 0.778705 2 S s 159 0.720457 3 S s
157 0.645104 3 S s 145 -0.535150 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943405D+02
MO Center= 1.4D+00, 1.5D-01, 5.4D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.773941 3 S s 159 -1.582971 3 S s
157 -1.413435 3 S s 162 1.071122 3 S s
161 1.050252 3 S s 121 0.809967 2 S s
160 0.768214 3 S s 122 -0.723726 2 S s
120 -0.645238 2 S s 125 0.639235 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475182D+02
MO Center= 1.7D-02, 1.6D-01, 1.2D-14, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913723D+01
MO Center= -2.2D+00, 1.7D-01, -6.6D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654159 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910726D+01
MO Center= 2.2D+00, 1.5D-01, -4.1D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654163 3 S s 157 0.410920 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246544D+01
MO Center= 1.7D-02, 1.6D-01, 4.7D-12, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986481 1 Zn s 3 -0.045023 1 Zn s
4 0.033533 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744350D+01
MO Center= 1.7D-02, 1.6D-01, -4.4D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998882 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744273D+01
MO Center= 1.7D-02, 1.6D-01, 4.2D-11, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998887 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744119D+01
MO Center= 1.7D-02, 1.6D-01, -1.6D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998856 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.218487D+00
MO Center= -2.2D+00, 1.7D-01, -2.5D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590850 2 S s 122 0.520974 2 S s
121 -0.320536 2 S s 120 -0.119600 2 S s
124 0.026668 2 S s
Vector 9 Occ=1.000000D+00 E=-8.188500D+00
MO Center= 2.2D+00, 1.5D-01, -8.3D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589596 3 S s 159 0.521817 3 S s
158 -0.320638 3 S s 157 -0.119630 3 S s
161 0.026834 3 S s
Vector 10 Occ=1.000000D+00 E=-6.176646D+00
MO Center= -2.2D+00, 1.7D-01, -1.6D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707360 2 S px 126 0.378191 2 S px
136 0.060153 2 S px
Vector 11 Occ=1.000000D+00 E=-6.175328D+00
MO Center= -2.2D+00, 1.7D-01, 2.9D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.708033 2 S py 127 0.377479 2 S py
137 0.059293 2 S py
Vector 12 Occ=1.000000D+00 E=-6.173866D+00
MO Center= -2.2D+00, 1.7D-01, -1.2D-10, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707911 2 S pz 128 0.377809 2 S pz
138 0.058913 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.159041D+00
MO Center= 2.2D+00, 1.5D-01, 1.6D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.706995 3 S py 164 0.378300 3 S py
174 0.059794 3 S py
Vector 14 Occ=1.000000D+00 E=-6.146001D+00
MO Center= 2.2D+00, 1.5D-01, 3.8D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707087 3 S px 163 0.378270 3 S px
173 0.060479 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141299D+00
MO Center= 2.2D+00, 1.5D-01, -5.2D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707593 3 S pz 165 0.378178 3 S pz
175 0.058827 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.098648D+00
MO Center= 1.6D-02, 1.6D-01, 9.5D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621995 1 Zn s 4 0.314985 1 Zn s
5 -0.145996 1 Zn s 30 0.145821 1 Zn dxx
33 0.146255 1 Zn dyy 35 0.145721 1 Zn dzz
6 0.087475 1 Zn s 48 0.069401 1 Zn dxx
51 0.069082 1 Zn dyy 53 0.069096 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.490914D+00
MO Center= 1.7D-02, 1.6D-01, -5.9D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984683 1 Zn py 19 -0.026564 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.488858D+00
MO Center= 1.7D-02, 1.6D-01, 6.0D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984794 1 Zn pz 20 -0.026582 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.487134D+00
MO Center= 1.7D-02, 1.6D-01, 2.7D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985571 1 Zn px 18 -0.028057 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.250154D-01
MO Center= 1.5D+00, 1.5D-01, -2.6D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638199 3 S s 160 -0.328579 3 S s
162 0.275987 3 S s 30 0.225895 1 Zn dxx
159 -0.202859 3 S s 124 0.192705 2 S s
35 -0.105453 1 Zn dzz 33 -0.104370 1 Zn dyy
123 -0.101333 2 S s 125 0.098719 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951603D-01
MO Center= -1.5D+00, 1.6D-01, -1.3D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632196 2 S s 123 -0.326942 2 S s
125 0.281991 2 S s 161 -0.252574 3 S s
122 -0.208616 2 S s 160 0.127576 3 S s
30 0.124243 1 Zn dxx 121 0.095923 2 S s
162 -0.089891 3 S s 159 0.079302 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703145D-01
MO Center= 2.4D-02, 1.6D-01, 8.4D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631700 1 Zn dxy 49 0.226214 1 Zn dxy
177 0.043126 3 S py 43 0.033911 1 Zn dxy
140 -0.025680 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684873D-01
MO Center= 1.6D-02, 1.6D-01, -8.0D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.868985 1 Zn dyy 35 -0.782414 1 Zn dzz
51 0.109371 1 Zn dyy 53 -0.095383 1 Zn dzz
30 -0.082039 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684318D-01
MO Center= 1.7D-02, 1.6D-01, 4.0D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658634 1 Zn dyz 52 0.205659 1 Zn dyz
46 0.035561 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665198D-01
MO Center= 1.7D-02, 1.6D-01, -7.4D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632946 1 Zn dxz 50 0.226948 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033189 3 S pz
141 -0.030375 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620875D-01
MO Center= -1.0D-02, 1.6D-01, 5.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875890 1 Zn dxx 35 -0.533392 1 Zn dzz
33 -0.379180 1 Zn dyy 124 -0.176139 2 S s
161 -0.163072 3 S s 48 0.106001 1 Zn dxx
123 0.086152 2 S s 53 -0.082398 1 Zn dzz
160 0.077844 3 S s 176 -0.065615 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738913D-01
MO Center= -3.1D-01, 1.6D-01, -1.6D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356547 1 Zn s 139 -0.321725 2 S px
176 0.262066 3 S px 3 0.176597 1 Zn s
125 0.170653 2 S s 136 -0.169961 2 S px
35 -0.158901 1 Zn dzz 162 0.157134 3 S s
33 -0.151750 1 Zn dyy 173 0.135234 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294902D-01
MO Center= 2.7D-01, 1.6D-01, -4.0D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418469 3 S px 139 0.366442 2 S px
173 0.209228 3 S px 136 0.190286 2 S px
142 0.152862 2 S px 179 0.149168 3 S px
166 -0.144640 3 S px 15 -0.129543 1 Zn px
162 0.130135 3 S s 129 -0.129191 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269663D-01
MO Center= 2.0D+00, 1.5D-01, 4.6D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616174 3 S py 174 0.296464 3 S py
180 0.262494 3 S py 167 -0.203037 3 S py
31 -0.186376 1 Zn dxy 164 -0.106834 3 S py
171 -0.079776 3 S py 189 -0.058823 3 S dxy
16 0.051419 1 Zn py 19 0.046286 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669090D-01
MO Center= 5.1D-01, 1.5D-01, -1.4D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452153 3 S pz 141 0.337846 2 S pz
181 0.242415 3 S pz 175 0.218122 3 S pz
144 0.198122 2 S pz 138 0.164417 2 S pz
168 -0.150810 3 S pz 131 -0.113642 2 S pz
17 0.095808 1 Zn pz 20 0.084881 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248437D-01
MO Center= -5.4D-01, 1.6D-01, 1.5D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466583 2 S pz 178 -0.369392 3 S pz
32 0.256735 1 Zn dxz 144 0.255650 2 S pz
138 0.227909 2 S pz 181 -0.183995 3 S pz
175 -0.179065 3 S pz 131 -0.156339 2 S pz
168 0.122875 3 S pz 128 -0.082929 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099605D-01
MO Center= -2.0D+00, 1.7D-01, 7.0D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563815 2 S py 143 0.334602 2 S py
137 0.274039 2 S py 130 -0.189685 2 S py
31 0.185347 1 Zn dxy 127 -0.100705 2 S py
134 -0.085189 2 S py 16 0.069024 1 Zn py
177 -0.067199 3 S py 19 0.060590 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593736D-01
MO Center= -4.3D-02, 1.7D-01, 4.6D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484380 1 Zn s 7 -0.363365 1 Zn s
139 0.326005 2 S px 176 -0.320451 3 S px
30 -0.290664 1 Zn dxx 142 0.240302 2 S px
124 0.214009 2 S s 179 -0.206895 3 S px
161 0.203269 3 S s 136 0.157921 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115998D-01
MO Center= -4.2D-02, 1.5D-01, -3.6D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587091 1 Zn py 16 0.397317 1 Zn py
19 0.332833 1 Zn py 140 -0.212627 2 S py
143 -0.206567 2 S py 177 -0.186912 3 S py
180 -0.163493 3 S py 189 -0.145510 3 S dxy
152 0.126860 2 S dxy 137 -0.099821 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055836D-01
MO Center= -3.2D-02, 1.6D-01, 3.2D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601100 1 Zn pz 17 0.392492 1 Zn pz
20 0.329117 1 Zn pz 144 -0.212651 2 S pz
141 -0.208915 2 S pz 178 -0.207821 3 S pz
181 -0.188440 3 S pz 153 0.133875 2 S dxz
190 -0.122451 3 S dxz 138 -0.098350 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264791D-01
MO Center= -8.7D-01, 1.6D-01, 2.2D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096722 2 S s 7 -0.976839 1 Zn s
8 0.889328 1 Zn s 4 0.605418 1 Zn s
169 0.563551 3 S s 133 0.348590 2 S px
142 0.291997 2 S px 5 0.236073 1 Zn s
179 -0.237071 3 S px 170 -0.230308 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164409D-01
MO Center= 5.0D-01, 1.6D-01, 2.9D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572339 1 Zn px 169 0.565723 3 S s
162 -0.347352 3 S s 125 0.270595 2 S s
132 -0.256267 2 S s 8 0.246352 1 Zn s
161 -0.244441 3 S s 24 0.236929 1 Zn px
124 0.216335 2 S s 7 -0.210531 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917666D-02
MO Center= -1.5D-01, 1.6D-01, 1.6D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828793 1 Zn py 134 0.370831 2 S py
25 -0.303090 1 Zn py 171 0.253485 3 S py
16 -0.194321 1 Zn py 19 -0.160892 1 Zn py
189 0.121859 3 S dxy 152 -0.109189 2 S dxy
140 -0.102441 2 S py 177 -0.083804 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850193D-02
MO Center= -4.4D-01, 1.6D-01, -3.8D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841957 1 Zn pz 135 0.422059 2 S pz
26 -0.308750 1 Zn pz 17 -0.191405 1 Zn pz
172 0.186123 3 S pz 20 -0.158666 1 Zn pz
153 -0.118308 2 S dxz 141 -0.106172 2 S pz
190 0.095842 3 S dxz 178 -0.072294 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.145893D-02
MO Center= -9.7D-01, 1.6D-01, 4.1D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.590545 2 S px 132 0.960033 2 S s
169 -0.918638 3 S s 24 0.753258 1 Zn px
170 -0.608754 3 S px 179 0.444043 3 S px
7 0.403584 1 Zn s 8 -0.380683 1 Zn s
59 -0.372761 1 Zn dzz 57 -0.348118 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813162D-02
MO Center= 5.5D-02, 1.6D-01, 2.9D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216366 2 S py 171 -1.096352 3 S py
143 -0.375269 2 S py 180 0.283574 3 S py
55 0.199313 1 Zn dxy 140 -0.156831 2 S py
177 0.144519 3 S py 189 -0.102174 3 S dxy
137 -0.088100 2 S py 174 0.081823 3 S py
Vector 42 Occ=0.000000D+00 E=-5.607776D-02
MO Center= 1.0D-01, 1.6D-01, -1.1D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.300953 2 S pz 172 -1.039417 3 S pz
144 -0.398554 2 S pz 181 0.321850 3 S pz
29 -0.220295 1 Zn pz 56 0.185717 1 Zn dxz
141 -0.153067 2 S pz 178 0.141034 3 S pz
138 -0.088546 2 S pz 190 -0.082795 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.507432D-02
MO Center= 1.1D+00, 1.4D-01, 7.7D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.325824 2 S s 169 -5.180917 3 S s
24 4.403507 1 Zn px 170 2.492282 3 S px
133 2.105030 2 S px 142 0.641212 2 S px
27 0.499615 1 Zn px 179 0.423982 3 S px
15 0.365440 1 Zn px 59 0.208935 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984439D-02
MO Center= 5.1D-02, 1.6D-01, -4.1D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697279 1 Zn dyz 192 0.260784 3 S dyz
155 0.216174 2 S dyz 52 -0.164287 1 Zn dyz
40 -0.146310 1 Zn dyz 34 -0.121620 1 Zn dyz
186 0.066112 3 S dyz 149 0.054397 2 S dyz
116 -0.053988 1 Zn gyyyz 118 -0.054019 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947251D-02
MO Center= 5.2D-02, 1.6D-01, -2.9D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.174828 2 S s 59 -0.985777 1 Zn dzz
7 0.913378 1 Zn s 24 0.696340 1 Zn px
8 -0.681512 1 Zn s 57 0.659153 1 Zn dyy
169 -0.601883 3 S s 170 0.518390 3 S px
54 -0.295363 1 Zn dxx 133 0.235593 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314846D-02
MO Center= -3.8D-01, 1.8D-01, 4.7D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129560 1 Zn s 8 -3.532245 1 Zn s
54 -1.616914 1 Zn dxx 132 1.594673 2 S s
169 1.421153 3 S s 57 -1.249034 1 Zn dyy
59 -0.915406 1 Zn dzz 142 0.794643 2 S px
179 -0.727965 3 S px 133 -0.564982 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944886D-02
MO Center= 7.4D-02, 1.5D-01, -7.9D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.829917 3 S py 134 1.782843 2 S py
28 -1.641599 1 Zn py 25 -0.557678 1 Zn py
180 -0.497806 3 S py 143 -0.493638 2 S py
189 0.126817 3 S dxy 177 -0.116978 3 S py
152 -0.115710 2 S dxy 140 -0.113424 2 S py
Vector 48 Occ=0.000000D+00 E=-1.899837D-02
MO Center= 3.7D-01, 1.5D-01, -5.7D-07, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366229 1 Zn px 169 -2.353818 3 S s
132 2.037703 2 S s 125 -0.985690 2 S s
162 0.787034 3 S s 170 -0.613019 3 S px
7 -0.522846 1 Zn s 133 -0.391027 2 S px
8 0.363059 1 Zn s 179 0.265073 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794144D-02
MO Center= 2.6D-01, 1.6D-01, 1.2D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979408 3 S pz 135 1.692853 2 S pz
29 -1.634072 1 Zn pz 181 -0.618984 3 S pz
26 -0.556901 1 Zn pz 144 -0.437947 2 S pz
178 -0.122474 3 S pz 153 -0.120515 2 S dxz
190 0.107105 3 S dxz 141 -0.102607 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.296542D-04
MO Center= 3.6D-02, 1.7D-01, 6.0D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317139 1 Zn dxy 180 -0.866314 3 S py
143 0.852729 2 S py 189 -0.425924 3 S dxy
152 -0.367457 2 S dxy 171 0.338259 3 S py
134 -0.289725 2 S py 31 -0.201877 1 Zn dxy
183 -0.145229 3 S dxy 146 -0.129409 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.884103D-03
MO Center= 3.0D-02, 1.6D-01, -8.2D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367881 1 Zn dxz 181 -0.888893 3 S pz
144 0.879616 2 S pz 153 -0.396685 2 S dxz
135 -0.379321 2 S pz 190 -0.364950 3 S dxz
172 0.245505 3 S pz 32 -0.195697 1 Zn dxz
147 -0.136248 2 S dxz 184 -0.131657 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.192990D-02
MO Center= -2.0D-01, 1.9D-01, 2.8D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.533189 1 Zn s 169 -9.326842 3 S s
132 -7.773574 2 S s 133 -3.970667 2 S px
170 3.785396 3 S px 8 -1.729773 1 Zn s
59 -1.021319 1 Zn dzz 57 -0.997740 1 Zn dyy
179 0.648324 3 S px 24 0.555750 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.851541D-02
MO Center= 3.5D-01, 1.5D-01, 1.5D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.113463 2 S s 24 5.899778 1 Zn px
169 -4.578599 3 S s 7 -3.339124 1 Zn s
142 1.909486 2 S px 179 1.798034 3 S px
27 1.500655 1 Zn px 162 -1.042154 3 S s
125 1.025340 2 S s 15 1.010644 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.640346D-02
MO Center= 4.7D-02, 1.4D-01, -1.3D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679742 1 Zn py 16 -0.906711 1 Zn py
19 -0.739089 1 Zn py 134 -0.702644 2 S py
171 -0.698497 3 S py 28 -0.625507 1 Zn py
13 -0.303380 1 Zn py 88 0.276537 1 Zn fyzz
86 0.274421 1 Zn fyyy 81 0.233390 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.843522D-02
MO Center= 3.1D-02, 1.6D-01, 1.1D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680187 1 Zn pz 17 -0.912868 1 Zn pz
20 -0.744108 1 Zn pz 172 -0.721939 3 S pz
135 -0.690655 2 S pz 29 -0.620563 1 Zn pz
14 -0.304984 1 Zn pz 89 0.277302 1 Zn fzzz
87 0.275184 1 Zn fyyz 82 0.236148 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.752703D-02
MO Center= -7.1D-01, 1.6D-01, 3.3D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.238346 1 Zn px 169 -15.854067 3 S s
132 14.411924 2 S s 133 5.394271 2 S px
170 5.265506 3 S px 7 2.388784 1 Zn s
18 -0.972004 1 Zn px 179 0.758995 3 S px
27 0.733508 1 Zn px 162 -0.728716 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758847D-02
MO Center= 7.8D-01, 1.5D-01, 5.2D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.677846 3 S s 7 3.659292 1 Zn s
24 -3.279885 1 Zn px 170 -2.725504 3 S px
162 -2.632127 3 S s 125 -2.594371 2 S s
59 -2.533033 1 Zn dzz 132 -2.526924 2 S s
57 -2.479201 1 Zn dyy 142 -2.310683 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679792D-01
MO Center= 5.7D-01, 1.5D-01, -3.0D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323442 3 S py 171 -1.899560 3 S py
143 -1.754654 2 S py 134 1.278222 2 S py
177 -0.711220 3 S py 140 0.593870 2 S py
189 0.248819 3 S dxy 49 -0.163204 1 Zn dxy
28 0.144095 1 Zn py 174 -0.110967 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747885D-01
MO Center= -7.7D-01, 1.6D-01, 4.9D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.420722 2 S pz 135 -1.951007 2 S pz
181 -1.644908 3 S pz 172 1.176055 3 S pz
141 -0.776031 2 S pz 178 0.550339 3 S pz
153 -0.231799 2 S dxz 29 0.179584 1 Zn pz
50 0.164993 1 Zn dxz 138 -0.115375 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761456D-01
MO Center= -1.7D-01, 1.5D-01, -4.7D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.888710 1 Zn s 54 -7.412477 1 Zn dxx
59 -3.617918 1 Zn dzz 57 -3.539358 1 Zn dyy
142 3.498926 2 S px 179 -3.077845 3 S px
8 -2.830570 1 Zn s 162 2.782453 3 S s
125 2.698424 2 S s 132 2.523668 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775211D-01
MO Center= 8.0D-01, 1.5D-01, 4.7D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291232 3 S dyz 155 -0.842396 2 S dyz
186 0.285787 3 S dyz 58 -0.206052 1 Zn dyz
149 -0.181999 2 S dyz 84 0.161468 1 Zn fxyz
52 0.026009 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795804D-01
MO Center= 5.6D-01, 1.5D-01, -6.2D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.088327 1 Zn s 54 -2.952179 1 Zn dxx
57 -1.830217 1 Zn dyy 59 -1.652484 1 Zn dzz
142 1.317589 2 S px 8 -1.215358 1 Zn s
162 0.928751 3 S s 125 0.919243 2 S s
179 -0.808806 3 S px 133 -0.696672 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933257D-01
MO Center= -5.8D-01, 1.7D-01, 6.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280590 2 S py 134 2.208763 2 S py
171 1.773661 3 S py 180 -1.625623 3 S py
28 -0.914431 1 Zn py 140 0.666199 2 S py
152 0.614992 2 S dxy 189 -0.598307 3 S dxy
177 0.449465 3 S py 25 -0.231584 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.025022D-01
MO Center= 7.2D-01, 1.5D-01, -3.8D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393285 3 S pz 172 2.295515 3 S pz
135 1.713258 2 S pz 144 -1.611620 2 S pz
29 -0.909968 1 Zn pz 178 0.694048 3 S pz
190 -0.582436 3 S dxz 153 0.552902 2 S dxz
141 0.462471 2 S pz 26 -0.232518 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262687D-01
MO Center= -8.6D-01, 1.6D-01, -1.4D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293753 2 S dyz 192 0.832005 3 S dyz
58 -0.724143 1 Zn dyz 149 0.289759 2 S dyz
186 0.190861 3 S dyz 52 0.071543 1 Zn dyz
40 0.052565 1 Zn dyz 84 -0.031713 1 Zn fxyz
109 0.027640 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271242D-01
MO Center= -8.3D-01, 1.6D-01, 2.0D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.130888 3 S s 7 -0.853176 1 Zn s
24 -0.781721 1 Zn px 156 0.645784 2 S dzz
154 -0.639297 2 S dyy 57 0.519066 1 Zn dyy
132 -0.465652 2 S s 179 -0.446764 3 S px
191 -0.420425 3 S dyy 193 0.409689 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409419D-01
MO Center= 4.4D-01, 1.6D-01, -2.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561640 1 Zn px 169 -14.178024 3 S s
132 12.306422 2 S s 179 4.247463 3 S px
142 3.515148 2 S px 162 -1.771386 3 S s
27 1.673181 1 Zn px 170 1.532596 3 S px
133 1.338251 2 S px 125 1.031917 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621330D-01
MO Center= 5.9D-02, 1.6D-01, 2.1D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.594851 3 S py 143 1.430186 2 S py
171 -1.220917 3 S py 134 -1.151643 2 S py
189 -0.934902 3 S dxy 152 0.880054 2 S dxy
16 -0.477604 1 Zn py 28 0.449117 1 Zn py
140 -0.421521 2 S py 177 -0.412836 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745221D-01
MO Center= -1.2D-01, 1.6D-01, -5.1D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469047 2 S pz 181 1.359402 3 S pz
172 -1.096083 3 S pz 135 -1.081359 2 S pz
153 1.000662 2 S dxz 190 -0.870967 3 S dxz
17 -0.467492 1 Zn pz 178 -0.410173 3 S pz
29 0.406916 1 Zn pz 141 -0.383950 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864824D-01
MO Center= -3.0D-01, 1.6D-01, 2.8D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.449823 1 Zn s 169 -8.631244 3 S s
132 -6.329784 2 S s 170 3.526472 3 S px
125 3.416964 2 S s 59 -2.741789 1 Zn dzz
57 -2.716032 1 Zn dyy 133 -2.464188 2 S px
24 2.009716 1 Zn px 124 -1.289358 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016062D-01
MO Center= 2.3D-01, 1.7D-01, 3.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.209663 1 Zn px 132 7.542309 2 S s
162 -6.483204 3 S s 125 5.983827 2 S s
169 -4.620027 3 S s 7 -3.778126 1 Zn s
133 2.727376 2 S px 161 1.928023 3 S s
124 -1.547507 2 S s 188 1.536859 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682153D-01
MO Center= -9.8D-02, 1.5D-01, -5.5D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699207 1 Zn dxy 180 -1.672613 3 S py
143 1.627594 2 S py 49 -1.256671 1 Zn dxy
152 1.015387 2 S dxy 189 0.916247 3 S dxy
31 0.577204 1 Zn dxy 171 0.526957 3 S py
134 -0.519223 2 S py 37 -0.340855 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778718D-01
MO Center= 1.9D-01, 1.6D-01, 5.0D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680172 1 Zn dxz 181 -1.724252 3 S pz
144 1.532011 2 S pz 50 -1.296956 1 Zn dxz
190 1.020346 3 S dxz 153 0.901755 2 S dxz
32 0.599154 1 Zn dxz 172 0.558107 3 S pz
135 -0.463688 2 S pz 38 -0.347057 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966043D-01
MO Center= 1.7D-02, 1.6D-01, 8.7D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.781373 1 Zn dxx 4 2.594145 1 Zn s
5 2.494033 1 Zn s 169 -2.038474 3 S s
59 1.805355 1 Zn dzz 57 1.792706 1 Zn dyy
132 -1.639060 2 S s 170 1.241316 3 S px
133 -1.069502 2 S px 162 -0.906818 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002364D-01
MO Center= 1.6D-02, 1.6D-01, -1.8D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710171 1 Zn dyz 58 -1.551062 1 Zn dyz
34 -1.364295 1 Zn dyz 40 0.659603 1 Zn dyz
109 0.275798 1 Zn gxxyz 116 0.275307 1 Zn gyyyz
118 0.274988 1 Zn gyzzz 46 -0.218782 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.003642D-01
MO Center= 1.6D-02, 1.6D-01, 3.6D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.367485 1 Zn dyy 53 -1.342258 1 Zn dzz
57 -0.828353 1 Zn dyy 59 0.722876 1 Zn dzz
35 0.701981 1 Zn dzz 33 -0.661959 1 Zn dyy
41 -0.340934 1 Zn dzz 39 0.318494 1 Zn dyy
162 -0.197211 3 S s 108 0.144571 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.435545D-01
MO Center= -4.3D-01, 1.6D-01, 2.0D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.537095 2 S s 162 12.608613 3 S s
54 -7.967185 1 Zn dxx 4 6.783717 1 Zn s
5 5.357724 1 Zn s 142 4.369559 2 S px
179 -3.638067 3 S px 59 2.701204 1 Zn dzz
124 -2.711825 2 S s 57 2.684571 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.639823D-01
MO Center= 3.6D-01, 1.6D-01, 7.9D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.043133 3 S s 125 -4.567264 2 S s
179 -3.311569 3 S px 15 -3.069922 1 Zn px
142 -2.563368 2 S px 18 -2.371138 1 Zn px
24 -1.880800 1 Zn px 4 1.724806 1 Zn s
161 -1.700700 3 S s 5 1.635989 1 Zn s
Vector 79 Occ=0.000000D+00 E= 6.054804D-01
MO Center= 9.1D-03, 1.5D-01, -5.7D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792023 1 Zn dxy 31 -1.293878 1 Zn dxy
55 -1.225616 1 Zn dxy 189 0.748007 3 S dxy
152 0.710148 2 S dxy 37 0.622398 1 Zn dxy
111 0.260684 1 Zn gxyyy 113 0.260250 1 Zn gxyzz
106 0.249719 1 Zn gxxxy 171 0.240178 3 S py
Vector 80 Occ=0.000000D+00 E= 6.139072D-01
MO Center= 4.5D-02, 1.6D-01, 4.8D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.770412 1 Zn dxz 32 -1.280238 1 Zn dxz
56 -1.179963 1 Zn dxz 190 0.788967 3 S dxz
153 0.704084 2 S dxz 38 0.613706 1 Zn dxz
112 0.257759 1 Zn gxyyz 114 0.257322 1 Zn gxzzz
107 0.246258 1 Zn gxxxz 172 0.240834 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.248229D-01
MO Center= 1.2D-01, 1.6D-01, 2.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.691980 1 Zn s 54 -12.591810 1 Zn dxx
162 8.975209 3 S s 5 -8.256227 1 Zn s
57 -7.642077 1 Zn dyy 59 -7.641876 1 Zn dzz
125 7.571975 2 S s 4 -6.419452 1 Zn s
3 -3.304791 1 Zn s 179 -3.311506 3 S px
Vector 82 Occ=0.000000D+00 E= 7.502158D-01
MO Center= 1.5D-02, 1.6D-01, 1.8D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.569254 1 Zn fxxy 16 1.553222 1 Zn py
25 -1.392630 1 Zn py 86 -1.386269 1 Zn fyyy
88 -1.382585 1 Zn fyzz 19 0.972840 1 Zn py
13 0.877992 1 Zn py 171 0.380870 3 S py
134 0.366742 2 S py 22 -0.353471 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.538740D-01
MO Center= 1.5D-02, 1.6D-01, -1.7D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.569247 1 Zn fxxz 17 1.552917 1 Zn pz
26 -1.390606 1 Zn pz 87 -1.388094 1 Zn fyyz
89 -1.383811 1 Zn fzzz 20 0.972290 1 Zn pz
14 0.877830 1 Zn pz 172 0.382841 3 S pz
135 0.365636 2 S pz 23 -0.353457 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.124640D-01
MO Center= 4.0D-02, 1.6D-01, 3.0D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.532235 1 Zn px 169 -7.123218 3 S s
132 6.281314 2 S s 170 2.182692 3 S px
15 -1.973569 1 Zn px 133 1.856220 2 S px
80 1.698745 1 Zn fxxx 83 1.667849 1 Zn fxyy
85 1.669619 1 Zn fxzz 125 1.621234 2 S s
Vector 85 Occ=0.000000D+00 E= 9.812268D-01
MO Center= 2.5D-02, 1.6D-01, 4.3D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.926569 1 Zn s 5 4.362509 1 Zn s
54 3.503024 1 Zn dxx 132 -2.812079 2 S s
7 2.635353 1 Zn s 162 2.503839 3 S s
48 -2.469593 1 Zn dxx 125 2.311933 2 S s
169 -2.148114 3 S s 57 1.886518 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.273466D+00
MO Center= -1.6D-01, 1.6D-01, 8.1D-11, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.539778 2 S s 162 -7.705998 3 S s
24 3.151597 1 Zn px 151 -2.782336 2 S dxx
154 -2.784882 2 S dyy 156 -2.784598 2 S dzz
191 2.586296 3 S dyy 188 2.565798 3 S dxx
193 2.570021 3 S dzz 123 -1.137936 2 S s
Vector 87 Occ=0.000000D+00 E= 1.349208D+00
MO Center= 2.4D-01, 1.5D-01, -2.3D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.400428 1 Zn fxxy 180 -1.106542 3 S py
177 1.086739 3 S py 174 -1.001647 3 S py
143 -0.910700 2 S py 140 0.877570 2 S py
137 -0.814618 2 S py 171 0.767319 3 S py
134 0.660910 2 S py 86 -0.549962 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.361515D+00
MO Center= -1.5D-01, 1.6D-01, 2.4D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.447039 1 Zn fxxz 141 1.042414 2 S pz
144 -1.038501 2 S pz 138 -0.961553 2 S pz
181 -0.924442 3 S pz 178 0.866365 3 S pz
175 -0.817452 3 S pz 135 0.726087 2 S pz
172 0.663467 3 S pz 87 -0.596717 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.374642D+00
MO Center= 2.4D-02, 1.6D-01, -7.4D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.956581 1 Zn fxyz 74 -0.275113 1 Zn fxyz
186 -0.235158 3 S dyz 149 0.220479 2 S dyz
64 0.108762 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.374685D+00
MO Center= 2.3D-02, 1.6D-01, 1.1D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.988465 1 Zn fxyy 85 -1.967464 1 Zn fxzz
125 -0.237056 2 S s 7 -0.146753 1 Zn s
162 -0.142638 3 S s 73 -0.137371 1 Zn fxyy
75 0.137666 1 Zn fxzz 54 0.131757 1 Zn dxx
148 0.121966 2 S dyy 187 0.120712 3 S dzz
Vector 91 Occ=0.000000D+00 E= 1.382928D+00
MO Center= 1.7D-02, 1.6D-01, -2.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.460334 1 Zn fyzz 86 -0.820622 1 Zn fyyy
78 -0.166866 1 Zn fyzz 19 0.073768 1 Zn py
16 -0.069556 1 Zn py 68 0.067895 1 Zn fyzz
76 0.055328 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.382930D+00
MO Center= 1.7D-02, 1.6D-01, -2.2D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.443928 1 Zn fyyz 89 -0.836721 1 Zn fzzz
77 -0.167810 1 Zn fyyz 20 0.079016 1 Zn pz
67 0.067497 1 Zn fyyz 17 -0.063310 1 Zn pz
79 0.054363 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.436011D+00
MO Center= 7.8D-02, 1.6D-01, 1.1D-08, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.663314 3 S s 125 12.672239 2 S s
7 6.876612 1 Zn s 54 -6.457651 1 Zn dxx
188 -3.806014 3 S dxx 151 -3.524989 2 S dxx
191 -3.268944 3 S dyy 193 -3.245492 3 S dzz
154 -3.017971 2 S dyy 156 -3.016871 2 S dzz
Vector 94 Occ=0.000000D+00 E= 1.448289D+00
MO Center= -1.5D-01, 1.6D-01, -1.6D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.462082 2 S py 177 -1.394192 3 S py
137 -1.307827 2 S py 174 1.224300 3 S py
143 -1.192812 2 S py 180 1.121352 3 S py
134 0.650818 2 S py 171 -0.596981 3 S py
49 0.432881 1 Zn dxy 55 -0.366379 1 Zn dxy
Vector 95 Occ=0.000000D+00 E= 1.465804D+00
MO Center= -3.3D-02, 1.6D-01, -5.5D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.434366 2 S pz 178 -1.412069 3 S pz
138 -1.269848 2 S pz 175 1.262175 3 S pz
144 -1.147917 2 S pz 181 1.153277 3 S pz
172 -0.622425 3 S pz 135 0.617026 2 S pz
50 0.421764 1 Zn dxz 56 -0.365801 1 Zn dxz
Vector 96 Occ=0.000000D+00 E= 1.554456D+00
MO Center= -1.5D-01, 1.6D-01, 9.9D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.809250 1 Zn s 169 2.213024 3 S s
5 2.149500 1 Zn s 7 -2.038760 1 Zn s
24 -1.914920 1 Zn px 54 1.752472 1 Zn dxx
132 -1.699736 2 S s 142 -1.605828 2 S px
57 1.420506 1 Zn dyy 59 1.418457 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597442D+00
MO Center= 1.2D-01, 1.6D-01, -9.3D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.292598 1 Zn s 5 11.119014 1 Zn s
7 -9.375036 1 Zn s 54 8.672710 1 Zn dxx
57 7.349009 1 Zn dyy 59 7.351109 1 Zn dzz
3 6.897425 1 Zn s 48 5.877360 1 Zn dxx
51 5.119006 1 Zn dyy 53 5.116362 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.598983D+00
MO Center= -9.0D-02, 1.6D-01, 4.7D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.523311 1 Zn s 5 1.835114 1 Zn s
81 -1.725444 1 Zn fxxy 7 -1.540071 1 Zn s
54 1.417134 1 Zn dxx 57 1.211673 1 Zn dyy
59 1.211774 1 Zn dzz 3 1.134720 1 Zn s
140 1.118135 2 S py 177 1.058446 3 S py
Vector 99 Occ=0.000000D+00 E= 1.611606D+00
MO Center= 1.8D-01, 1.6D-01, 3.0D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.715744 1 Zn fxxz 178 -1.218428 3 S pz
141 -1.028422 2 S pz 175 0.995345 3 S pz
181 0.974310 3 S pz 144 0.855790 2 S pz
138 0.839752 2 S pz 172 -0.644475 3 S pz
135 -0.573391 2 S pz 89 -0.497789 1 Zn fzzz
Vector 100 Occ=0.000000D+00 E= 1.842289D+00
MO Center= -7.4D-02, 1.6D-01, -9.3D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.090291 1 Zn dxx 48 2.913990 1 Zn dxx
162 -2.498988 3 S s 139 -2.149063 2 S px
176 2.053997 3 S px 4 2.014516 1 Zn s
125 -1.941056 2 S s 3 1.458906 1 Zn s
136 1.137179 2 S px 173 -1.086944 3 S px
Vector 101 Occ=0.000000D+00 E= 1.879965D+00
MO Center= -1.7D+00, 1.6D-01, -9.8D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.795344 2 S dyz 155 -1.139427 2 S dyz
84 -0.677950 1 Zn fxyz 186 -0.617549 3 S dyz
192 0.389002 3 S dyz 58 0.091039 1 Zn dyz
Vector 102 Occ=0.000000D+00 E= 1.880349D+00
MO Center= -1.8D+00, 1.7D-01, -2.6D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.922271 2 S dyy 150 -0.901100 2 S dzz
154 -0.617234 2 S dyy 156 0.540614 2 S dzz
85 0.384062 1 Zn fxzz 83 -0.272330 1 Zn fxyy
185 -0.263259 3 S dyy 187 0.256853 3 S dzz
193 -0.181344 3 S dzz 169 -0.164458 3 S s
Vector 103 Occ=0.000000D+00 E= 1.887261D+00
MO Center= 1.7D+00, 1.5D-01, 1.6D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.803128 3 S dyz 192 -1.157536 3 S dyz
149 0.645714 2 S dyz 155 -0.418260 2 S dyz
84 0.359074 1 Zn fxyz 58 0.188450 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.888570D+00
MO Center= 1.7D+00, 1.5D-01, 1.1D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.911546 3 S dyy 187 -0.880455 3 S dzz
193 0.630253 3 S dzz 169 0.579617 3 S s
191 -0.519781 3 S dyy 24 -0.479048 1 Zn px
48 -0.448150 1 Zn dxx 139 0.444543 2 S px
85 -0.399721 1 Zn fxzz 7 -0.395127 1 Zn s
Vector 105 Occ=0.000000D+00 E= 1.962125D+00
MO Center= 2.6D-01, 1.6D-01, -9.0D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.085995 1 Zn px 169 -4.050485 3 S s
132 3.838928 2 S s 83 2.169915 1 Zn fxyy
125 2.162638 2 S s 85 2.133469 1 Zn fxzz
176 -1.739526 3 S px 15 -1.394986 1 Zn px
18 -1.045980 1 Zn px 142 0.977548 2 S px
Vector 106 Occ=0.000000D+00 E= 2.023226D+00
MO Center= -6.4D-01, 1.6D-01, -1.0D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.480308 2 S dxy 152 -1.239641 2 S dxy
81 1.075501 1 Zn fxxy 183 -1.043388 3 S dxy
189 0.902906 3 S dxy 86 -0.441318 1 Zn fyyy
88 -0.442359 1 Zn fyzz 16 0.248290 1 Zn py
19 0.230962 1 Zn py 177 -0.154918 3 S py
Vector 107 Occ=0.000000D+00 E= 2.028997D+00
MO Center= -1.7D+00, 1.6D-01, 1.8D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.785275 2 S dxz 153 -1.518006 2 S dxz
82 0.946234 1 Zn fxxz 184 -0.446051 3 S dxz
87 -0.387286 1 Zn fyyz 89 -0.388128 1 Zn fzzz
56 -0.367344 1 Zn dxz 190 0.368357 3 S dxz
50 -0.309511 1 Zn dxz 38 -0.279569 1 Zn dxz
Vector 108 Occ=0.000000D+00 E= 2.041325D+00
MO Center= 6.1D-01, 1.6D-01, 4.5D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.547988 3 S dxy 189 -1.392775 3 S dxy
146 1.145076 2 S dxy 152 -1.029791 2 S dxy
37 -0.966176 1 Zn dxy 49 -0.917920 1 Zn dxy
31 0.890529 1 Zn dxy 55 -0.643616 1 Zn dxy
180 0.449872 3 S py 143 -0.406334 2 S py
Vector 109 Occ=0.000000D+00 E= 2.063112D+00
MO Center= 1.7D+00, 1.5D-01, -2.6D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.809023 3 S dxz 190 -1.613791 3 S dxz
38 -1.056324 1 Zn dxz 32 0.958804 1 Zn dxz
50 -0.938612 1 Zn dxz 147 0.556939 2 S dxz
153 -0.542665 2 S dxz 82 -0.513106 1 Zn fxxz
56 -0.507818 1 Zn dxz 181 0.399220 3 S pz
Vector 110 Occ=0.000000D+00 E= 2.084238D+00
MO Center= 1.8D-02, 1.6D-01, -8.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.678398 1 Zn dyz 34 -3.924006 1 Zn dyz
52 2.358959 1 Zn dyz 109 1.509841 1 Zn gxxyz
116 1.508783 1 Zn gyyyz 118 1.510170 1 Zn gyzzz
46 -1.369988 1 Zn dyz 58 -0.786678 1 Zn dyz
94 0.212867 1 Zn gxxyz 101 0.213410 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.084282D+00
MO Center= 1.8D-02, 1.6D-01, 1.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.347349 1 Zn dyy 41 -2.330970 1 Zn dzz
33 -1.966848 1 Zn dyy 35 1.957109 1 Zn dzz
51 1.176929 1 Zn dyy 53 -1.182089 1 Zn dzz
115 0.757632 1 Zn gyyyy 108 0.753351 1 Zn gxxyy
110 -0.756460 1 Zn gxxzz 119 -0.751808 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.160138D+00
MO Center= 3.9D-02, 1.6D-01, -1.3D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.809910 1 Zn dxy 31 -4.081858 1 Zn dxy
49 2.742867 1 Zn dxy 111 1.541019 1 Zn gxyyy
113 1.542697 1 Zn gxyzz 106 1.530476 1 Zn gxxxy
43 -1.411922 1 Zn dxy 55 -1.354564 1 Zn dxy
180 0.304531 3 S py 143 -0.298883 2 S py
Vector 113 Occ=0.000000D+00 E= 2.165248D+00
MO Center= 6.0D-02, 1.6D-01, 1.3D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.782376 1 Zn dxz 32 -4.057154 1 Zn dxz
50 2.721005 1 Zn dxz 112 1.530048 1 Zn gxyyz
114 1.531725 1 Zn gxzzz 107 1.521337 1 Zn gxxxz
44 -1.403618 1 Zn dxz 56 -1.367306 1 Zn dxz
184 0.320439 3 S dxz 181 0.316360 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.219198D+00
MO Center= -2.5D-02, 1.6D-01, 2.8D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.721517 1 Zn dxx 4 -3.707199 1 Zn s
5 -3.264018 1 Zn s 176 2.424045 3 S px
139 -2.403193 2 S px 162 -2.332628 3 S s
125 -2.215086 2 S s 36 2.150882 1 Zn dxx
35 1.840516 1 Zn dzz 33 1.821480 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.314112D+00
MO Center= 5.9D-02, 1.6D-01, 8.1D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.329719 1 Zn px 162 -2.268447 3 S s
125 2.043327 2 S s 18 1.780373 1 Zn px
85 -1.787934 1 Zn fxzz 83 -1.777935 1 Zn fxyy
176 1.580626 3 S px 139 1.281721 2 S px
188 -1.262971 3 S dxx 161 1.109905 3 S s
Vector 116 Occ=0.000000D+00 E= 2.473838D+00
MO Center= 4.5D-02, 1.6D-01, -7.5D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.429805 3 S s 125 4.165609 2 S s
54 -3.899883 1 Zn dxx 36 2.437888 1 Zn dxx
30 -2.245555 1 Zn dxx 7 -2.231076 1 Zn s
169 1.811654 3 S s 161 -1.535865 3 S s
179 -1.381683 3 S px 132 1.374739 2 S s
Vector 117 Occ=0.000000D+00 E= 3.578173D+00
MO Center= -2.0D-01, 1.6D-01, -3.4D-11, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.508516 2 S s 124 5.470024 2 S s
161 -4.933399 3 S s 162 -4.953040 3 S s
151 -2.559213 2 S dxx 154 -2.512438 2 S dyy
156 -2.512419 2 S dzz 188 2.319780 3 S dxx
191 2.267787 3 S dyy 193 2.263433 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.692098D+00
MO Center= 1.3D-01, 1.6D-01, -1.0D-09, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.732104 3 S s 125 8.157878 2 S s
7 5.768177 1 Zn s 161 5.283818 3 S s
124 4.974144 2 S s 54 -3.925025 1 Zn dxx
188 -3.279682 3 S dxx 191 -3.116714 3 S dyy
193 -3.112252 3 S dzz 151 -3.091178 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.736665D+00
MO Center= 1.7D-02, 1.6D-01, 1.6D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.465383 1 Zn fxxy 76 1.413108 1 Zn fyyy
78 1.408508 1 Zn fyzz 13 -1.218653 1 Zn py
86 -0.937071 1 Zn fyyy 88 -0.935155 1 Zn fyzz
81 -0.923828 1 Zn fxxy 16 0.543842 1 Zn py
25 -0.510070 1 Zn py 22 -0.398863 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.739807D+00
MO Center= 1.7D-02, 1.6D-01, -1.4D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.465082 1 Zn fxxz 77 1.414891 1 Zn fyyz
79 1.410286 1 Zn fzzz 14 -1.217807 1 Zn pz
87 -0.938401 1 Zn fyyz 89 -0.936475 1 Zn fzzz
82 -0.925042 1 Zn fxxz 17 0.544328 1 Zn pz
26 -0.510001 1 Zn pz 23 -0.398276 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940612D+00
MO Center= 5.9D-02, 1.6D-01, 1.4D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.358786 1 Zn px 132 1.692686 2 S s
162 -1.647282 3 S s 169 -1.640044 3 S s
161 -1.589827 3 S s 73 -1.519726 1 Zn fxyy
75 -1.511306 1 Zn fxzz 70 -1.240905 1 Zn fxxx
124 1.238728 2 S s 125 1.239608 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192782D+00
MO Center= 9.6D-03, 1.6D-01, -4.0D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.476814 1 Zn s 3 14.641466 1 Zn s
48 11.370254 1 Zn dxx 51 11.008905 1 Zn dyy
53 11.008651 1 Zn dzz 6 -10.599798 1 Zn s
5 9.306503 1 Zn s 7 -6.327652 1 Zn s
54 6.210139 1 Zn dxx 57 6.139315 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665322D+00
MO Center= 1.7D-02, 1.6D-01, 1.3D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836244 1 Zn fyyz 87 -1.564349 1 Zn fyyz
79 -0.943940 1 Zn fzzz 89 0.525014 1 Zn fzzz
67 0.158602 1 Zn fyyz 69 -0.052947 1 Zn fzzz
20 -0.038669 1 Zn pz 17 0.034102 1 Zn pz
74 0.025023 1 Zn fxyz
Vector 124 Occ=0.000000D+00 E= 4.665322D+00
MO Center= 1.7D-02, 1.6D-01, 1.3D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.834640 1 Zn fyzz 88 -1.563108 1 Zn fyzz
76 -0.945542 1 Zn fyyy 86 0.526255 1 Zn fyyy
68 0.158625 1 Zn fyzz 66 -0.052924 1 Zn fyyy
19 -0.038839 1 Zn py 16 0.034696 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.675359D+00
MO Center= 1.7D-02, 1.6D-01, 6.5D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635292 1 Zn fxyz 84 -2.583002 1 Zn fxyz
64 0.259640 1 Zn fxyz 192 0.083099 3 S dyz
155 -0.074326 2 S dyz 186 -0.044170 3 S dyz
149 0.040875 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675369D+00
MO Center= 1.7D-02, 1.6D-01, 2.1D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.319655 1 Zn fxyy 75 -2.315611 1 Zn fxzz
83 -1.295579 1 Zn fxyy 85 1.287431 1 Zn fxzz
63 0.129852 1 Zn fxyy 65 -0.129788 1 Zn fxzz
191 0.044110 3 S dyy 193 -0.039003 3 S dzz
154 -0.038483 2 S dyy 156 0.035855 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790546D+00
MO Center= 1.8D-02, 1.6D-01, -4.0D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.968948 1 Zn fxxy 81 -1.802090 1 Zn fxxy
78 -0.770057 1 Zn fyzz 76 -0.758225 1 Zn fyyy
88 0.561561 1 Zn fyzz 86 0.554987 1 Zn fyyy
189 -0.278503 3 S dxy 152 0.256393 2 S dxy
61 0.169465 1 Zn fxxy 177 0.140700 3 S py
Vector 128 Occ=0.000000D+00 E= 4.793571D+00
MO Center= 1.9D-02, 1.6D-01, 4.0D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.969100 1 Zn fxxz 82 -1.803234 1 Zn fxxz
79 -0.764108 1 Zn fzzz 77 -0.752638 1 Zn fyyz
89 0.558730 1 Zn fzzz 87 0.552360 1 Zn fyyz
190 -0.279954 3 S dxz 153 0.256265 2 S dxz
62 0.169522 1 Zn fxxz 178 0.141870 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092448D+00
MO Center= 1.6D-02, 1.6D-01, -1.6D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.977633 1 Zn fxyy 85 1.985042 1 Zn fxzz
75 -1.717883 1 Zn fxzz 73 -1.705012 1 Zn fxyy
70 1.469936 1 Zn fxxx 15 -1.189841 1 Zn px
24 1.181305 1 Zn px 169 -1.079553 3 S s
162 1.068135 3 S s 132 0.912159 2 S s
Vector 130 Occ=0.000000D+00 E= 5.992989D+00
MO Center= 1.8D-02, 1.6D-01, -1.8D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.289766 1 Zn dyz 40 -3.932305 1 Zn dyz
109 -3.377520 1 Zn gxxyz 116 -3.392699 1 Zn gyyyz
118 -3.388724 1 Zn gyzzz 46 1.671719 1 Zn dyz
52 -1.348070 1 Zn dyz 58 0.400148 1 Zn dyz
94 -0.064923 1 Zn gxxyz 103 -0.062748 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993000D+00
MO Center= 1.8D-02, 1.6D-01, -6.1D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.650317 1 Zn dyy 35 -2.639440 1 Zn dzz
39 -1.978172 1 Zn dyy 41 1.954133 1 Zn dzz
115 -1.704822 1 Zn gyyyy 108 -1.694385 1 Zn gxxyy
110 1.683102 1 Zn gxxzz 119 1.685878 1 Zn gzzzz
45 0.843791 1 Zn dyy 47 -0.827925 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051126D+00
MO Center= 1.6D-02, 1.6D-01, -1.8D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519205 1 Zn dxy 37 -4.160891 1 Zn dxy
111 -3.509168 1 Zn gxyyy 113 -3.504042 1 Zn gxyzz
106 -3.414451 1 Zn gxxxy 43 1.752809 1 Zn dxy
49 -1.619965 1 Zn dxy 55 0.663236 1 Zn dxy
180 -0.110807 3 S py 143 0.108555 2 S py
Vector 133 Occ=0.000000D+00 E= 6.054341D+00
MO Center= 1.6D-02, 1.6D-01, 1.7D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.520361 1 Zn dxz 38 -4.162049 1 Zn dxz
112 -3.511382 1 Zn gxyyz 114 -3.506251 1 Zn gxzzz
107 -3.415633 1 Zn gxxxz 44 1.753270 1 Zn dxz
50 -1.620711 1 Zn dxz 56 0.663450 1 Zn dxz
181 -0.110805 3 S pz 144 0.108647 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213409D+00
MO Center= 1.9D-02, 1.6D-01, -7.4D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.596086 1 Zn dxx 36 -2.869645 1 Zn dxx
54 2.280560 1 Zn dxx 162 -2.188081 3 S s
105 -2.104795 1 Zn gxxxx 117 2.107075 1 Zn gyyzz
125 -1.905707 2 S s 35 -1.806460 1 Zn dzz
33 -1.787490 1 Zn dyy 48 -1.519369 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082403D+00
MO Center= 1.7D-02, 1.6D-01, -1.3D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.910348 1 Zn gyyzz 115 -0.851764 1 Zn gyyyy
102 -0.713396 1 Zn gyyzz 119 -0.693536 1 Zn gzzzz
108 0.550851 1 Zn gxxyy 4 -0.460818 1 Zn s
110 -0.414797 1 Zn gxxzz 48 -0.170491 1 Zn dxx
51 -0.166858 1 Zn dyy 53 -0.167506 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082428D+00
MO Center= 1.7D-02, 1.6D-01, -1.4D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.387054 1 Zn gyyyz 118 -3.067698 1 Zn gyzzz
109 -0.974508 1 Zn gxxyz 101 -0.521608 1 Zn gyyyz
103 0.471478 1 Zn gyzzz 94 0.149530 1 Zn gxxyz
112 0.046005 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084421D+00
MO Center= 1.7D-02, 1.6D-01, -2.4D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.736154 1 Zn gxyzz 111 -2.454450 1 Zn gxyyy
98 -1.035188 1 Zn gxyzz 96 0.378903 1 Zn gxyyy
106 0.223586 1 Zn gxxxy 91 -0.033040 1 Zn gxxxy
117 -0.027805 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084428D+00
MO Center= 1.7D-02, 1.6D-01, -2.1D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.027650 1 Zn gxyyz 114 -2.168410 1 Zn gxzzz
97 -1.082385 1 Zn gxyyz 99 0.332544 1 Zn gxzzz
107 -0.186798 1 Zn gxxxz 109 0.028629 1 Zn gxxyz
92 0.027560 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085047D+00
MO Center= 1.8D-02, 1.6D-01, 5.7D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.695528 1 Zn gxxyy 110 -3.628801 1 Zn gxxzz
119 0.702919 1 Zn gzzzz 117 -0.658773 1 Zn gyyzz
93 -0.575845 1 Zn gxxyy 95 0.550302 1 Zn gxxzz
115 -0.512174 1 Zn gyyyy 104 -0.111821 1 Zn gzzzz
102 0.094994 1 Zn gyyzz 100 0.076155 1 Zn gyyyy
Vector 140 Occ=0.000000D+00 E= 7.085067D+00
MO Center= 1.8D-02, 1.6D-01, 8.6D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.323980 1 Zn gxxyz 118 -1.643754 1 Zn gyzzz
94 -1.126093 1 Zn gxxyz 116 -0.786325 1 Zn gyyyz
103 0.253905 1 Zn gyzzz 101 0.122029 1 Zn gyyyz
112 -0.042174 1 Zn gxyyz 107 0.032261 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.095815D+00
MO Center= 1.8D-02, 1.6D-01, 4.1D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548134 1 Zn gxxxy 113 -2.963552 1 Zn gxyzz
111 -2.388339 1 Zn gxyyy 91 -0.528813 1 Zn gxxxy
98 0.470514 1 Zn gxyzz 96 0.382089 1 Zn gxyyy
31 -0.145267 1 Zn dxy 37 0.123203 1 Zn dxy
49 0.092309 1 Zn dxy 189 0.083919 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098090D+00
MO Center= 1.8D-02, 1.6D-01, -3.5D-10, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549886 1 Zn gxxxz 114 -2.654546 1 Zn gxzzz
112 -2.174549 1 Zn gxyyz 92 -0.529136 1 Zn gxxxz
99 0.422814 1 Zn gxzzz 97 0.349041 1 Zn gxyyz
32 -0.144474 1 Zn dxz 38 0.122750 1 Zn dxz
50 0.092275 1 Zn dxz 190 0.084307 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178681D+00
MO Center= 1.7D-02, 1.6D-01, 1.7D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.870596 1 Zn gxxzz 108 2.760120 1 Zn gxxyy
105 -1.511230 1 Zn gxxxx 117 -0.978851 1 Zn gyyzz
3 0.744839 1 Zn s 48 -0.668817 1 Zn dxx
4 0.645235 1 Zn s 5 0.644918 1 Zn s
95 -0.608762 1 Zn gxxzz 93 -0.591882 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045259D+00
MO Center= 1.8D-02, 1.6D-01, -5.0D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.384334 1 Zn s 3 27.334601 1 Zn s
6 -24.372204 1 Zn s 48 20.214171 1 Zn dxx
51 19.800447 1 Zn dyy 53 19.799960 1 Zn dzz
108 -17.454336 1 Zn gxxyy 110 -17.455839 1 Zn gxxzz
117 -17.449180 1 Zn gyyzz 39 -11.917577 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.202402D+01
MO Center= -9.0D-01, 1.6D-01, -4.9D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.309404 2 S s 125 3.222890 2 S s
161 -2.826316 3 S s 122 -2.669620 2 S s
145 -2.035392 2 S dxx 148 -2.026533 2 S dyy
150 -2.026190 2 S dzz 159 1.736369 3 S s
162 -1.691312 3 S s 154 -1.508235 2 S dyy
Vector 146 Occ=0.000000D+00 E= 1.208651D+01
MO Center= 8.8D-01, 1.5D-01, -2.4D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.388722 3 S s 161 4.238238 3 S s
125 3.248976 2 S s 124 2.741035 2 S s
159 -2.669575 3 S s 7 2.236436 1 Zn s
182 -2.085889 3 S dxx 185 -2.080706 3 S dyy
187 -2.082220 3 S dzz 122 -1.735842 2 S s
Vector 147 Occ=0.000000D+00 E= 1.542232D+01
MO Center= 1.7D-02, 1.6D-01, 4.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.530608 1 Zn gxxyy 115 1.515220 1 Zn gyyyy
119 -1.461558 1 Zn gzzzz 110 -1.445208 1 Zn gxxzz
39 1.354314 1 Zn dyy 41 -1.320312 1 Zn dzz
95 0.935386 1 Zn gxxzz 104 0.927632 1 Zn gzzzz
100 -0.922969 1 Zn gyyyy 93 -0.912265 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542233D+01
MO Center= 1.7D-02, 1.6D-01, 1.4D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.975890 1 Zn gxxyz 116 2.977081 1 Zn gyyyz
118 2.976622 1 Zn gyzzz 40 2.674688 1 Zn dyz
94 -1.847700 1 Zn gxxyz 101 -1.851278 1 Zn gyyyz
103 -1.850012 1 Zn gyzzz 34 -1.482612 1 Zn dyz
52 0.677142 1 Zn dyz 46 0.423853 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546406D+01
MO Center= -1.4D-01, 1.6D-01, 2.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.905113 1 Zn py 22 6.740543 1 Zn py
71 -5.483361 1 Zn fxxy 76 -5.465851 1 Zn fyyy
78 -5.464518 1 Zn fyzz 16 4.082629 1 Zn py
81 -3.574627 1 Zn fxxy 86 -3.581394 1 Zn fyyy
88 -3.581937 1 Zn fyzz 19 2.831965 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546614D+01
MO Center= -1.5D-01, 1.6D-01, -2.2D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.250830 1 Zn pz 23 7.035392 1 Zn pz
72 -5.724541 1 Zn fxxz 77 -5.705296 1 Zn fyyz
79 -5.703927 1 Zn fzzz 17 4.261201 1 Zn pz
82 -3.730549 1 Zn fxxz 87 -3.737907 1 Zn fyyz
89 -3.738469 1 Zn fzzz 20 2.955885 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.546769D+01
MO Center= 1.8D-01, 1.6D-01, 2.2D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.083690 1 Zn py 22 10.303872 1 Zn py
71 -8.392237 1 Zn fxxy 76 -8.352777 1 Zn fyyy
78 -8.350411 1 Zn fyzz 16 6.239402 1 Zn py
81 -5.463633 1 Zn fxxy 86 -5.474215 1 Zn fyyy
88 -5.475167 1 Zn fyzz 19 4.328192 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547020D+01
MO Center= 1.8D-01, 1.6D-01, -2.5D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.849951 1 Zn pz 23 10.104595 1 Zn pz
72 -8.231360 1 Zn fxxz 77 -8.192057 1 Zn fyyz
79 -8.189761 1 Zn fzzz 17 6.118667 1 Zn pz
82 -5.357348 1 Zn fxxz 87 -5.367987 1 Zn fyyz
89 -5.368918 1 Zn fzzz 20 4.244516 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556929D+01
MO Center= -3.6D-02, 1.6D-01, -5.8D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.048178 1 Zn px 21 12.067746 1 Zn px
73 -9.965137 1 Zn fxyy 75 -9.949460 1 Zn fxzz
70 -9.664371 1 Zn fxxx 15 7.192673 1 Zn px
80 -6.316825 1 Zn fxxx 83 -6.216166 1 Zn fxyy
85 -6.222619 1 Zn fxzz 18 4.890309 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558495D+01
MO Center= 4.3D-02, 1.6D-01, -2.3D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.238546 1 Zn gyyzz 48 -1.621020 1 Zn dxx
119 1.626540 1 Zn gzzzz 115 1.612123 1 Zn gyyyy
6 1.542523 1 Zn s 12 1.401601 1 Zn px
36 -1.390216 1 Zn dxx 41 1.382600 1 Zn dzz
39 1.369774 1 Zn dyy 35 -1.274418 1 Zn dzz
Vector 155 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.609984 1 Zn fyyz 77 -1.490492 1 Zn fyyz
69 -0.866786 1 Zn fzzz 87 0.623617 1 Zn fyyz
79 0.512832 1 Zn fzzz 89 -0.197369 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, -8.8D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.605122 1 Zn fyzz 78 -1.514935 1 Zn fyzz
66 -0.871647 1 Zn fyyy 88 0.605465 1 Zn fyzz
76 0.488389 1 Zn fyyy 86 -0.215521 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.8D-02, 1.6D-01, -1.8D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.137969 1 Zn fxyy 65 -2.120464 1 Zn fxzz
75 1.299852 1 Zn fxzz 73 -1.159004 1 Zn fxyy
83 0.557703 1 Zn fxyy 85 -0.457233 1 Zn fxzz
12 -0.106691 1 Zn px 21 -0.090420 1 Zn px
70 0.076033 1 Zn fxxx 15 -0.056089 1 Zn px
Vector 158 Occ=0.000000D+00 E= 1.561270D+01
MO Center= 1.8D-02, 1.6D-01, -8.3D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258579 1 Zn fxyz 74 -2.458938 1 Zn fxyz
84 1.014968 1 Zn fxyz 192 -0.026411 3 S dyz
Vector 159 Occ=0.000000D+00 E= 1.564530D+01
MO Center= 4.3D-02, 1.6D-01, -1.6D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.712436 1 Zn gxxyy 110 7.727882 1 Zn gxxzz
117 7.272528 1 Zn gyyzz 6 7.119453 1 Zn s
4 -4.771209 1 Zn s 30 -4.107191 1 Zn dxx
105 4.088847 1 Zn gxxxx 33 -3.791923 1 Zn dyy
35 -3.800186 1 Zn dzz 51 -3.700814 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566906D+01
MO Center= 1.6D-02, 1.6D-01, 4.8D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706926 1 Zn fxxy 71 -1.357867 1 Zn fxxy
81 0.866979 1 Zn fxxy 68 -0.668201 1 Zn fyzz
66 -0.659281 1 Zn fyyy 78 0.649130 1 Zn fyzz
76 0.643948 1 Zn fyyy 13 -0.336968 1 Zn py
22 -0.308677 1 Zn py 16 -0.155325 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.567114D+01
MO Center= 1.6D-02, 1.6D-01, -4.7D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707653 1 Zn fxxz 72 -1.348189 1 Zn fxxz
82 0.873688 1 Zn fxxz 69 -0.663169 1 Zn fzzz
67 -0.654618 1 Zn fyyz 79 0.656456 1 Zn fzzz
77 0.651489 1 Zn fyyz 14 -0.351274 1 Zn pz
23 -0.320913 1 Zn pz 17 -0.162782 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.584038D+01
MO Center= 1.8D-02, 1.6D-01, 3.1D-11, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.997750 1 Zn px 70 -2.689446 1 Zn fxxx
21 2.342406 1 Zn px 83 -2.045743 1 Zn fxyy
85 -2.050257 1 Zn fxzz 15 1.888673 1 Zn px
65 -1.734102 1 Zn fxzz 63 -1.715418 1 Zn fxyy
18 1.294007 1 Zn px 60 0.989278 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.703159D+01
MO Center= -1.0D+00, 1.6D-01, -8.0D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.172885 2 S py 127 -1.032173 2 S py
137 -0.811041 2 S py 167 -0.720462 3 S py
164 0.634384 3 S py 140 0.501753 2 S py
174 0.495318 3 S py 143 -0.343593 2 S py
177 -0.302534 3 S py 134 0.198337 2 S py
Vector 164 Occ=0.000000D+00 E= 1.703515D+01
MO Center= -1.8D+00, 1.6D-01, 5.9D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.310395 2 S pz 128 -1.152712 2 S pz
138 -0.907371 2 S pz 141 0.563980 2 S pz
168 -0.422523 3 S pz 144 -0.392599 2 S pz
165 0.372476 3 S pz 175 0.288416 3 S pz
135 0.235522 2 S pz 178 -0.171735 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.705708D+01
MO Center= 9.9D-01, 1.5D-01, 3.9D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.174104 3 S py 164 -1.031871 3 S py
174 -0.816757 3 S py 130 0.721741 2 S py
127 -0.633966 2 S py 177 0.517096 3 S py
137 -0.504754 2 S py 180 -0.376803 3 S py
140 0.323172 2 S py 171 0.252426 3 S py
Vector 166 Occ=0.000000D+00 E= 1.707401D+01
MO Center= 1.8D+00, 1.5D-01, -1.8D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.311246 3 S pz 165 -1.152595 3 S pz
175 -0.911381 3 S pz 178 0.574045 3 S pz
131 0.424078 2 S pz 181 -0.412296 3 S pz
128 -0.371987 2 S pz 138 -0.298719 2 S pz
172 0.267770 3 S pz 141 0.195400 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.725403D+01
MO Center= -5.0D-01, 1.6D-01, 7.7D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.098344 2 S px 24 1.049181 1 Zn px
169 -1.005343 3 S s 126 0.949902 2 S px
12 -0.889867 1 Zn px 166 -0.870658 3 S px
132 0.858913 2 S s 136 0.849199 2 S px
163 0.754505 3 S px 139 -0.713309 2 S px
Vector 168 Occ=0.000000D+00 E= 1.744247D+01
MO Center= 4.9D-01, 1.5D-01, -1.2D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.562502 3 S s 125 1.438117 2 S s
166 -1.111921 3 S px 54 -0.989709 1 Zn dxx
176 -0.962632 3 S px 163 0.950885 3 S px
173 0.919820 3 S px 129 0.884271 2 S px
139 0.786553 2 S px 126 -0.754659 2 S px
Vector 169 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, -2.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.748072 1 Zn gyyzz 117 -3.113134 1 Zn gyyzz
100 -0.988627 1 Zn gyyyy 104 -0.924986 1 Zn gzzzz
115 0.545425 1 Zn gyyyy 119 0.511171 1 Zn gzzzz
93 0.196503 1 Zn gxxyy 95 -0.187457 1 Zn gxxzz
110 0.117356 1 Zn gxxzz 108 -0.091942 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, -2.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.894270 1 Zn gyyyz 103 -3.767473 1 Zn gyzzz
116 -2.119003 1 Zn gyyyz 118 2.050758 1 Zn gyzzz
94 -0.382510 1 Zn gxxyz 109 0.208508 1 Zn gxxyz
97 0.049334 1 Zn gxyyz 112 -0.026848 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.935024D+01
MO Center= 1.7D-02, 1.6D-01, -3.0D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.932771 1 Zn gxyzz 113 -4.318299 1 Zn gxyzz
96 -2.892617 1 Zn gxyyy 111 1.573141 1 Zn gxyyy
91 0.249984 1 Zn gxxxy 106 -0.137518 1 Zn gxxxy
93 -0.039424 1 Zn gxxyy 95 0.032823 1 Zn gxxzz
102 -0.031271 1 Zn gyyzz
Vector 172 Occ=0.000000D+00 E= 1.935025D+01
MO Center= 1.7D-02, 1.6D-01, -2.7D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.276815 1 Zn gxyyz 112 -4.503503 1 Zn gxyyz
99 -2.555133 1 Zn gxzzz 114 1.391508 1 Zn gxzzz
92 -0.205251 1 Zn gxxxz 107 0.112953 1 Zn gxxxz
94 0.071513 1 Zn gxxyz 109 -0.038928 1 Zn gxxyz
101 -0.033324 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935146D+01
MO Center= 1.7D-02, 1.6D-01, -1.7D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.412598 1 Zn gxxyy 95 -4.273813 1 Zn gxxzz
108 -2.403277 1 Zn gxxyy 110 2.324763 1 Zn gxxzz
104 0.756861 1 Zn gzzzz 100 -0.690004 1 Zn gyyyy
119 -0.412839 1 Zn gzzzz 115 0.373990 1 Zn gyyyy
102 -0.271876 1 Zn gyyzz 117 0.145535 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935148D+01
MO Center= 1.7D-02, 1.6D-01, -8.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.687912 1 Zn gxxyz 109 -4.728858 1 Zn gxxyz
103 -1.615830 1 Zn gyzzz 101 -1.278398 1 Zn gyyyz
118 0.878804 1 Zn gyzzz 116 0.695127 1 Zn gyyyz
97 -0.090908 1 Zn gxyyz 112 0.049471 1 Zn gxyyz
92 0.039956 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935835D+01
MO Center= 1.7D-02, 1.6D-01, -3.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.098906 1 Zn gxxxy 98 -3.557768 1 Zn gxyzz
96 -2.897481 1 Zn gxyyy 106 -2.250498 1 Zn gxxxy
113 1.923412 1 Zn gxyzz 111 1.564001 1 Zn gxyyy
93 -0.095688 1 Zn gxxyy 108 0.051878 1 Zn gxxyy
37 -0.037325 1 Zn dxy 189 -0.035087 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.936013D+01
MO Center= 1.7D-02, 1.6D-01, 4.3D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.101741 1 Zn gxxxz 99 -3.200321 1 Zn gxzzz
97 -2.658216 1 Zn gxyyz 107 -2.251967 1 Zn gxxxz
114 1.729044 1 Zn gxzzz 112 1.433950 1 Zn gxyyz
94 -0.081391 1 Zn gxxyz 109 0.044450 1 Zn gxxyz
38 -0.037283 1 Zn dxz 190 -0.035157 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941195D+01
MO Center= 1.7D-02, 1.6D-01, 4.2D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.936855 1 Zn gxxzz 93 3.778711 1 Zn gxxyy
110 -2.205319 1 Zn gxxzz 108 -2.119161 1 Zn gxxyy
90 -1.323932 1 Zn gxxxx 102 -0.990188 1 Zn gyyzz
105 0.755023 1 Zn gxxxx 104 -0.509143 1 Zn gzzzz
48 0.497250 1 Zn dxx 100 -0.482856 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488829D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073089 1 Zn py 71 -4.078250 1 Zn fxxy
76 -4.082816 1 Zn fyyy 78 -4.082829 1 Zn fyzz
61 -3.744931 1 Zn fxxy 66 -3.743181 1 Zn fyyy
68 -3.743202 1 Zn fyzz 22 2.948052 1 Zn py
10 1.761047 1 Zn py 16 1.751352 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.489007D+01
MO Center= 1.7D-02, 1.6D-01, 1.9D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073527 1 Zn pz 72 -4.078533 1 Zn fxxz
77 -4.083116 1 Zn fyyz 79 -4.083085 1 Zn fzzz
62 -3.744982 1 Zn fxxz 67 -3.743212 1 Zn fyyz
69 -3.743248 1 Zn fzzz 23 2.948364 1 Zn pz
11 1.761090 1 Zn pz 17 1.751543 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502976D+01
MO Center= 1.8D-02, 1.6D-01, 2.3D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.259833 1 Zn px 70 -4.232837 1 Zn fxxx
73 -4.185412 1 Zn fxyy 75 -4.185397 1 Zn fxzz
60 -3.752609 1 Zn fxxx 63 -3.768017 1 Zn fxyy
65 -3.768061 1 Zn fxzz 21 3.084966 1 Zn px
15 1.865291 1 Zn px 9 1.775685 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134649D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.347302 1 Zn dyy 47 -11.243461 1 Zn dzz
33 -8.634504 1 Zn dyy 35 8.549799 1 Zn dzz
95 -7.325704 1 Zn gxxzz 100 7.330967 1 Zn gyyyy
93 7.267291 1 Zn gxxyy 104 -7.262199 1 Zn gzzzz
110 -5.418722 1 Zn gxxzz 115 5.426125 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134649D+01
MO Center= 1.7D-02, 1.6D-01, -1.7D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591441 1 Zn dyz 34 -17.184819 1 Zn dyz
94 14.593433 1 Zn gxxyz 101 14.593589 1 Zn gyyyz
103 14.593619 1 Zn gyzzz 109 10.799004 1 Zn gxxyz
116 10.798888 1 Zn gyyyz 118 10.798865 1 Zn gyzzz
40 -9.562468 1 Zn dyz 52 0.297482 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136529D+01
MO Center= 1.7D-02, 1.6D-01, -2.3D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581887 1 Zn dxy 31 -17.237866 1 Zn dxy
91 14.593009 1 Zn gxxxy 96 14.595902 1 Zn gxyyy
98 14.595912 1 Zn gxyzz 106 10.828409 1 Zn gxxxy
111 10.824428 1 Zn gxyyy 113 10.824416 1 Zn gxyzz
37 -9.515985 1 Zn dxy 49 0.348065 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136705D+01
MO Center= 1.7D-02, 1.6D-01, 2.2D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582553 1 Zn dxz 32 -17.238376 1 Zn dxz
92 14.593441 1 Zn gxxxz 97 14.596353 1 Zn gxyyz
99 14.596363 1 Zn gxzzz 107 10.828721 1 Zn gxxxz
112 10.824730 1 Zn gxyyz 114 10.824718 1 Zn gxzzz
38 -9.516287 1 Zn dxz 50 0.348068 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140572D+01
MO Center= 1.7D-02, 1.6D-01, -4.8D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027285 1 Zn dxx 30 -10.009420 1 Zn dxx
102 -8.470075 1 Zn gyyzz 90 8.406241 1 Zn gxxxx
47 -6.591423 1 Zn dzz 45 -6.415645 1 Zn dyy
117 -6.348107 1 Zn gyyzz 105 6.268059 1 Zn gxxxx
36 -5.434310 1 Zn dxx 35 5.119154 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674085D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978309 1 Zn gxxyy 110 27.979957 1 Zn gxxzz
117 27.973046 1 Zn gyyzz 30 -21.148964 1 Zn dxx
33 -21.147676 1 Zn dyy 35 -21.150283 1 Zn dzz
93 20.627857 1 Zn gxxyy 95 20.630060 1 Zn gxxzz
102 20.624346 1 Zn gyyzz 6 17.223796 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430589D+01
MO Center= 1.7D-02, 1.6D-01, -1.5D-12, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955791 1 Zn s 30 -26.473058 1 Zn dxx
33 -26.403892 1 Zn dyy 35 -26.403819 1 Zn dzz
108 25.679050 1 Zn gxxyy 110 25.679005 1 Zn gxxzz
117 25.651749 1 Zn gyyzz 3 20.813578 1 Zn s
6 20.207005 1 Zn s 5 -15.779088 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942705D+02
MO Center= -1.2D+00, 1.6D-01, 5.4D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.713012 2 S s 122 -1.526803 2 S s
120 -1.365116 2 S s 124 1.027874 2 S s
158 -0.930618 3 S s 159 0.828673 3 S s
125 0.809599 2 S s 123 0.753056 2 S s
157 0.741731 3 S s 161 -0.566918 3 S s
Vector 189 Occ=0.000000D+00 E= 1.943398D+02
MO Center= 1.2D+00, 1.5D-01, -1.0D-16, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.713431 3 S s 159 -1.529093 3 S s
157 -1.365211 3 S s 162 1.052030 3 S s
161 1.013292 3 S s 121 0.931216 2 S s
122 -0.831802 2 S s 120 -0.741853 2 S s
160 0.741115 3 S s 125 0.697152 2 S s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032306 0.303089 0.000000 0.000071 0.000079 0.000000
2 S -4.187955 0.315061 0.000000 -0.000047 -0.000046 -0.000000
3 S 4.155649 0.277946 0.000000 -0.000024 -0.000033 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 23.79 |
----------------------------------------
| WALL | 0.04 | 26.19 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -2575.57785429 1.6D-07 0.00009 0.00006 0.00289 0.00709 70643.7
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.23328 0.00005
2 Stretch 1 3 2.18202 -0.00002
3 Bend 2 1 3 179.81317 -0.00009
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.54D-06 2.51D-06 2.51D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5778539135 1.46D-03 2.19D-04 67061.6
2 -2575.5778545142 7.44D-05 2.27D-05 67144.2
Total DFT energy = -2575.577854514248
One electron energy = -4088.048834538656
Coulomb energy = 1373.917678782540
Exchange-Corr. energy = -122.281996543048
Nuclear repulsion energy = 260.835297784916
Numeric. integr. density = 60.999999956577
Total iterative time = 95.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475182D+02
MO Center= 1.7D-02, 1.6D-01, -4.6D-16, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914749D+01
MO Center= -2.2D+00, 1.7D-01, 7.1D-15, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654166 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910383D+01
MO Center= 2.2D+00, 1.5D-01, 4.7D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654161 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246622D+01
MO Center= 1.7D-02, 1.6D-01, -3.0D-13, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986446 1 Zn s 3 -0.045041 1 Zn s
4 0.033503 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744369D+01
MO Center= 1.7D-02, 1.6D-01, -3.9D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998883 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744350D+01
MO Center= 1.7D-02, 1.6D-01, 3.9D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998892 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744202D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-14, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998860 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.227757D+00
MO Center= -2.2D+00, 1.7D-01, -4.9D-13, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588993 2 S s 122 0.522344 2 S s
121 -0.320713 2 S s 120 -0.119651 2 S s
124 0.026782 2 S s
Vector 9 Occ=1.000000D+00 E=-8.185323D+00
MO Center= 2.2D+00, 1.5D-01, 9.4D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590234 3 S s 159 0.521365 3 S s
158 -0.320583 3 S s 157 -0.119614 3 S s
161 0.026773 3 S s
Vector 10 Occ=1.000000D+00 E=-6.196600D+00
MO Center= -2.2D+00, 1.7D-01, 5.3D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.706900 2 S py 127 0.378460 2 S py
137 0.059699 2 S py
Vector 11 Occ=1.000000D+00 E=-6.190104D+00
MO Center= -2.2D+00, 1.7D-01, -2.2D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707053 2 S pz 128 0.378568 2 S pz
138 0.059196 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.182702D+00
MO Center= -2.2D+00, 1.7D-01, 1.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707029 2 S px 126 0.378464 2 S px
136 0.060146 2 S px
Vector 13 Occ=1.000000D+00 E=-6.145847D+00
MO Center= 2.2D+00, 1.5D-01, -9.2D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707386 3 S pz 165 0.378399 3 S pz
175 0.058861 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.143839D+00
MO Center= 2.2D+00, 1.5D-01, 8.8D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707211 3 S px 163 0.378177 3 S px
173 0.060480 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141831D+00
MO Center= 2.2D+00, 1.5D-01, -8.5D-13, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707911 3 S py 164 0.377514 3 S py
174 0.059433 3 S py
Vector 16 Occ=1.000000D+00 E=-5.099879D+00
MO Center= 1.6D-02, 1.6D-01, 5.0D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622059 1 Zn s 4 0.315081 1 Zn s
5 -0.146020 1 Zn s 30 0.145887 1 Zn dxx
33 0.145996 1 Zn dyy 35 0.145762 1 Zn dzz
6 0.087488 1 Zn s 48 0.069405 1 Zn dxx
51 0.069111 1 Zn dyy 53 0.069113 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.491291D+00
MO Center= 1.7D-02, 1.6D-01, -5.0D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984764 1 Zn py 19 -0.026559 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.490552D+00
MO Center= 1.7D-02, 1.6D-01, 4.6D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984897 1 Zn pz 20 -0.026607 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.488930D+00
MO Center= 1.7D-02, 1.6D-01, 5.1D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985633 1 Zn px 18 -0.028103 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.707667D-01
MO Center= -2.0D+00, 1.7D-01, 3.2D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714344 2 S s 123 -0.361422 2 S s
125 0.277055 2 S s 122 -0.220543 2 S s
30 0.136434 1 Zn dxx 121 0.102395 2 S s
154 0.063872 2 S dyy 33 -0.061164 1 Zn dyy
35 -0.061453 1 Zn dzz 139 0.056234 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947286D-01
MO Center= 1.8D+00, 1.5D-01, 2.2D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658229 3 S s 160 -0.341201 3 S s
162 0.296665 3 S s 159 -0.214080 3 S s
30 0.209538 1 Zn dxx 33 -0.101395 1 Zn dyy
124 -0.100784 2 S s 158 0.098785 3 S s
35 -0.098129 1 Zn dzz 188 0.069261 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715683D-01
MO Center= 1.2D-02, 1.6D-01, -6.7D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631389 1 Zn dxz 50 0.221752 1 Zn dxz
141 -0.042657 2 S pz 178 0.034306 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708262D-01
MO Center= 6.0D-03, 1.6D-01, 6.8D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631336 1 Zn dxy 49 0.224344 1 Zn dxy
140 -0.047884 2 S py 43 0.033789 1 Zn dxy
177 0.025422 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689522D-01
MO Center= 1.9D-02, 1.6D-01, -2.9D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884752 1 Zn dyy 35 -0.758531 1 Zn dzz
30 -0.120217 1 Zn dxx 51 0.111255 1 Zn dyy
53 -0.091267 1 Zn dzz 161 0.028218 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688588D-01
MO Center= 1.7D-02, 1.6D-01, -8.5D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658891 1 Zn dyz 52 0.204351 1 Zn dyz
46 0.035394 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641174D-01
MO Center= 1.0D-01, 1.6D-01, 1.3D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872926 1 Zn dxx 35 -0.565841 1 Zn dzz
33 -0.339042 1 Zn dyy 161 -0.197490 3 S s
124 -0.124003 2 S s 48 0.103820 1 Zn dxx
160 0.096392 3 S s 53 -0.084956 1 Zn dzz
139 0.082630 2 S px 159 0.062285 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842213D-01
MO Center= -1.2D+00, 1.6D-01, -5.8D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437644 2 S px 4 -0.337289 1 Zn s
136 0.217258 2 S px 125 -0.193374 2 S s
3 -0.164015 1 Zn s 35 0.162344 1 Zn dzz
33 0.153415 1 Zn dyy 129 -0.150961 2 S px
176 -0.144963 3 S px 162 -0.141914 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616373D-01
MO Center= -2.1D+00, 1.7D-01, 1.3D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631320 2 S py 137 0.304804 2 S py
143 0.249462 2 S py 130 -0.207473 2 S py
31 0.194417 1 Zn dxy 127 -0.109012 2 S py
134 -0.076908 2 S py 152 0.056016 2 S dxy
16 0.036982 1 Zn py 19 0.033699 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461520D-01
MO Center= -2.1D+00, 1.7D-01, -6.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620496 2 S pz 138 0.301332 2 S pz
144 0.259746 2 S pz 131 -0.204764 2 S pz
32 0.169469 1 Zn dxz 128 -0.107766 2 S pz
135 -0.079258 2 S pz 178 0.060586 3 S pz
153 0.053906 2 S dxz 181 0.042900 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.310050D-01
MO Center= 1.1D+00, 1.5D-01, -1.2D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454189 3 S px 139 0.288758 2 S px
173 0.234931 3 S px 179 0.171725 3 S px
166 -0.161501 3 S px 162 0.143723 3 S s
4 0.141987 1 Zn s 136 0.141262 2 S px
161 0.132485 3 S s 15 -0.116260 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900500D-01
MO Center= 2.0D+00, 1.5D-01, -6.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595669 3 S pz 175 0.291744 3 S pz
181 0.285730 3 S pz 32 -0.204536 1 Zn dxz
168 -0.198786 3 S pz 165 -0.105006 3 S pz
141 -0.083443 2 S pz 172 -0.079318 3 S pz
17 0.051728 1 Zn pz 190 -0.048461 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926668D-01
MO Center= 2.0D+00, 1.5D-01, 8.0D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556163 3 S py 180 0.331244 3 S py
174 0.268431 3 S py 167 -0.187037 3 S py
31 -0.178040 1 Zn dxy 164 -0.099198 3 S py
16 0.083331 1 Zn py 171 -0.083179 3 S py
19 0.073110 1 Zn py 140 -0.050930 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626888D-01
MO Center= -5.3D-02, 1.6D-01, 1.6D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474375 1 Zn s 139 0.322895 2 S px
176 -0.322943 3 S px 7 -0.320194 1 Zn s
30 -0.279268 1 Zn dxx 124 0.227865 2 S s
142 0.227229 2 S px 179 -0.207321 3 S px
161 0.192309 3 S s 173 -0.157978 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108382D-01
MO Center= -2.3D-02, 1.6D-01, 4.2D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585963 1 Zn pz 17 0.392205 1 Zn pz
20 0.329386 1 Zn pz 178 -0.191863 3 S pz
141 -0.178350 2 S pz 144 -0.162247 2 S pz
181 -0.161568 3 S pz 153 0.160595 2 S dxz
190 -0.130418 3 S dxz 175 -0.091177 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106420D-01
MO Center= 9.7D-03, 1.6D-01, -4.2D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587527 1 Zn py 16 0.391325 1 Zn py
19 0.327762 1 Zn py 177 -0.221586 3 S py
180 -0.193293 3 S py 140 -0.177501 2 S py
152 0.169517 2 S dxy 143 -0.167124 2 S py
189 -0.112674 3 S dxy 174 -0.103472 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293546D-01
MO Center= -1.4D+00, 1.6D-01, 1.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.397218 2 S s 7 -1.084369 1 Zn s
8 0.799308 1 Zn s 4 0.599547 1 Zn s
133 0.411357 2 S px 169 0.379322 3 S s
142 0.347207 2 S px 5 0.252416 1 Zn s
24 0.220682 1 Zn px 124 -0.213050 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169984D-01
MO Center= 9.0D-01, 1.5D-01, -2.4D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545840 1 Zn px 169 0.500192 3 S s
8 0.405173 1 Zn s 162 -0.370392 3 S s
24 0.323571 1 Zn px 7 -0.274752 1 Zn s
161 -0.230305 3 S s 4 0.222517 1 Zn s
125 0.221905 2 S s 124 0.217308 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021319D-02
MO Center= -8.2D-01, 1.6D-01, 5.3D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785655 1 Zn py 134 0.514863 2 S py
25 -0.319659 1 Zn py 16 -0.188252 1 Zn py
152 -0.165960 2 S dxy 19 -0.155732 1 Zn py
171 0.150283 3 S py 140 -0.121324 2 S py
55 0.103048 1 Zn dxy 189 0.083248 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.964915D-02
MO Center= -6.2D-01, 1.6D-01, -5.6D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804432 1 Zn pz 135 0.474831 2 S pz
26 -0.339395 1 Zn pz 17 -0.186461 1 Zn pz
172 0.185950 3 S pz 20 -0.154428 1 Zn pz
153 -0.150862 2 S dxz 141 -0.114627 2 S pz
190 0.098619 3 S dxz 178 -0.071508 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240676D-02
MO Center= -1.3D+00, 1.6D-01, -2.7D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675544 2 S px 132 1.467039 2 S s
169 -1.354398 3 S s 24 1.169575 1 Zn px
7 0.568305 1 Zn s 8 -0.513955 1 Zn s
179 0.488332 3 S px 59 -0.402596 1 Zn dzz
170 -0.388897 3 S px 57 -0.345329 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935321D-02
MO Center= 2.4D-01, 1.6D-01, -5.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230834 2 S pz 172 -1.005964 3 S pz
144 -0.307685 2 S pz 181 0.285485 3 S pz
29 -0.266834 1 Zn pz 56 0.194687 1 Zn dxz
141 -0.149992 2 S pz 178 0.144383 3 S pz
153 -0.093364 2 S dxz 138 -0.086216 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849783D-02
MO Center= 2.5D-01, 1.6D-01, 1.1D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274764 2 S py 171 -0.937322 3 S py
28 -0.381442 1 Zn py 143 -0.303006 2 S py
180 0.298213 3 S py 55 0.200677 1 Zn dxy
140 -0.149095 2 S py 177 0.147967 3 S py
152 -0.103124 2 S dxy 137 -0.086903 2 S py
Vector 43 Occ=0.000000D+00 E=-5.648108D-02
MO Center= 1.5D+00, 1.5D-01, -5.6D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.285772 2 S s 169 -4.806585 3 S s
24 4.199223 1 Zn px 170 2.531572 3 S px
133 1.767153 2 S px 142 0.798922 2 S px
27 0.558028 1 Zn px 8 -0.396094 1 Zn s
15 0.370630 1 Zn px 125 0.304914 2 S s
Vector 44 Occ=0.000000D+00 E=-4.261182D-02
MO Center= -1.1D-01, 1.6D-01, 3.9D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663972 1 Zn dyz 155 0.363866 2 S dyz
192 0.203379 3 S dyz 52 -0.166803 1 Zn dyz
40 -0.145954 1 Zn dyz 34 -0.115978 1 Zn dyz
149 0.088284 2 S dyz 116 -0.053950 1 Zn gyyyz
118 -0.053996 1 Zn gyzzz 186 0.053664 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208532D-02
MO Center= -1.3D-01, 1.6D-01, 5.3D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854491 1 Zn dyy 59 -0.799168 1 Zn dzz
132 -0.746863 2 S s 169 0.538446 3 S s
24 -0.485402 1 Zn px 133 -0.310175 2 S px
170 -0.255507 3 S px 156 -0.186587 2 S dzz
154 0.175454 2 S dyy 27 -0.101556 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475235D-02
MO Center= -6.3D-01, 1.6D-01, -1.6D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.404858 1 Zn s 8 -3.547474 1 Zn s
169 1.850146 3 S s 54 -1.608597 1 Zn dxx
59 -1.144657 1 Zn dzz 57 -1.120952 1 Zn dyy
133 -0.976710 2 S px 132 0.921579 2 S s
142 0.735481 2 S px 179 -0.724303 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138360D-02
MO Center= 6.0D-01, 1.6D-01, -3.3D-08, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.399535 3 S s 27 2.327320 1 Zn px
132 2.111840 2 S s 7 -1.263291 1 Zn s
125 -1.038223 2 S s 162 0.716060 3 S s
170 -0.687903 3 S px 8 0.669582 1 Zn s
54 0.434988 1 Zn dxx 179 0.356193 3 S px
Vector 48 Occ=0.000000D+00 E=-2.002053D-02
MO Center= 2.4D-01, 1.6D-01, 2.3D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961683 3 S pz 29 -1.630298 1 Zn pz
135 1.557379 2 S pz 181 -0.642205 3 S pz
26 -0.515209 1 Zn pz 144 -0.305306 2 S pz
56 0.206363 1 Zn dxz 153 -0.165813 2 S dxz
178 -0.126851 3 S pz 141 -0.096663 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894525D-02
MO Center= 3.7D-01, 1.5D-01, -1.9D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054936 3 S py 28 -1.610362 1 Zn py
134 1.449313 2 S py 180 -0.741042 3 S py
25 -0.501767 1 Zn py 55 0.278881 1 Zn dxy
143 -0.236995 2 S py 152 -0.185708 2 S dxy
177 -0.143159 3 S py 174 -0.092529 3 S py
Vector 50 Occ=0.000000D+00 E=-1.937903D-03
MO Center= 6.0D-02, 1.6D-01, 8.4D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.260140 1 Zn dxy 143 0.850048 2 S py
180 -0.797098 3 S py 134 -0.586571 2 S py
152 -0.481068 2 S dxy 189 -0.323826 3 S dxy
25 0.260492 1 Zn py 31 -0.196405 1 Zn dxy
28 0.175597 1 Zn py 146 -0.154591 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.619282D-03
MO Center= 4.3D-02, 1.6D-01, -8.2D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267787 1 Zn dxz 144 0.846718 2 S pz
181 -0.814920 3 S pz 135 -0.490016 2 S pz
153 -0.457042 2 S dxz 190 -0.368476 3 S dxz
32 -0.195701 1 Zn dxz 147 -0.149479 2 S dxz
29 0.136855 1 Zn pz 26 0.134061 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163618D-02
MO Center= -8.7D-02, 1.6D-01, 4.4D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.406627 1 Zn s 169 -9.898375 3 S s
132 -7.163115 2 S s 170 3.923653 3 S px
133 -3.794465 2 S px 8 -1.682553 1 Zn s
24 1.072314 1 Zn px 57 -1.007238 1 Zn dyy
59 -0.987770 1 Zn dzz 179 0.688491 3 S px
Vector 53 Occ=0.000000D+00 E= 3.517525D-02
MO Center= 3.1D-01, 1.6D-01, 1.7D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.334580 2 S s 24 5.117809 1 Zn px
7 -4.076240 1 Zn s 169 -3.866401 3 S s
142 1.872198 2 S px 179 1.698887 3 S px
27 1.463016 1 Zn px 125 1.094820 2 S s
170 -1.067828 3 S px 15 0.987656 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674761D-02
MO Center= 1.6D-02, 1.6D-01, -1.7D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677945 1 Zn py 16 -0.911381 1 Zn py
171 -0.753969 3 S py 19 -0.742716 1 Zn py
134 -0.665515 2 S py 28 -0.614418 1 Zn py
13 -0.304387 1 Zn py 88 0.278235 1 Zn fyzz
86 0.275599 1 Zn fyyy 81 0.236056 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.821383D-02
MO Center= 2.4D-02, 1.6D-01, 1.4D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684484 1 Zn pz 17 -0.910113 1 Zn pz
20 -0.741637 1 Zn pz 172 -0.741775 3 S pz
135 -0.689420 2 S pz 29 -0.603874 1 Zn pz
14 -0.304253 1 Zn pz 89 0.278257 1 Zn fzzz
87 0.275689 1 Zn fyyz 82 0.235578 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.411821D-02
MO Center= -1.7D+00, 1.7D-01, 1.4D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.283686 1 Zn px 132 14.271025 2 S s
169 -14.285983 3 S s 133 5.593404 2 S px
170 4.268945 3 S px 7 2.175993 1 Zn s
162 -1.328607 3 S s 179 1.243242 3 S px
59 -1.035665 1 Zn dzz 57 -1.000654 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864192D-02
MO Center= 1.8D+00, 1.5D-01, -2.6D-11, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.978586 3 S s 24 6.790421 1 Zn px
132 5.715838 2 S s 170 3.890394 3 S px
7 -2.996692 1 Zn s 162 2.446424 3 S s
125 2.349858 2 S s 57 2.280581 1 Zn dyy
59 2.284201 1 Zn dzz 142 2.104034 2 S px
Vector 58 Occ=0.000000D+00 E= 1.342968D-01
MO Center= -1.6D+00, 1.7D-01, -1.9D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451774 2 S dyz 58 -0.495796 1 Zn dyz
192 -0.438963 3 S dyz 149 0.332735 2 S dyz
84 -0.126799 1 Zn fxyz 186 -0.093442 3 S dyz
52 0.039686 1 Zn dyz 40 0.036345 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.349029D-01
MO Center= -1.7D+00, 1.7D-01, 5.9D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744907 2 S dyy 156 -0.708245 2 S dzz
7 0.539602 1 Zn s 57 -0.418002 1 Zn dyy
142 -0.255028 2 S px 169 -0.244042 3 S s
162 -0.234484 3 S s 193 0.228067 3 S dzz
179 0.220549 3 S px 4 -0.201151 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587688D-01
MO Center= -1.8D+00, 1.6D-01, -4.5D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758389 2 S py 134 -2.449978 2 S py
140 -0.815888 2 S py 180 -0.811440 3 S py
28 0.482560 1 Zn py 171 0.394732 3 S py
152 -0.391140 2 S dxy 177 0.332577 3 S py
49 0.147844 1 Zn dxy 25 0.132300 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619194D-01
MO Center= -1.4D+00, 1.6D-01, 4.3D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.640846 2 S pz 135 -2.268945 2 S pz
181 -1.201619 3 S pz 141 -0.791476 2 S pz
172 0.758561 3 S pz 178 0.421328 3 S pz
29 0.356284 1 Zn pz 153 -0.332944 2 S dxz
50 0.149461 1 Zn dxz 138 -0.124695 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755332D-01
MO Center= -4.4D-01, 1.6D-01, 2.6D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.616785 1 Zn s 54 -7.933437 1 Zn dxx
57 -3.917862 1 Zn dyy 59 -3.902335 1 Zn dzz
142 3.704663 2 S px 179 -3.157214 3 S px
8 -3.042841 1 Zn s 162 3.046106 3 S s
125 2.574962 2 S s 132 2.390707 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924525D-01
MO Center= 1.3D+00, 1.5D-01, -7.7D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575830 3 S pz 172 2.408965 3 S pz
135 1.282458 2 S pz 144 -1.011840 2 S pz
29 -0.852337 1 Zn pz 178 0.729933 3 S pz
190 -0.634386 3 S dxz 153 0.593840 2 S dxz
141 0.275464 2 S pz 56 0.219243 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988980D-01
MO Center= 1.6D+00, 1.5D-01, 4.7D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730383 3 S py 171 -2.443662 3 S py
134 -0.935941 2 S py 177 -0.797565 3 S py
28 0.779727 1 Zn py 189 0.616269 3 S dxy
152 -0.589633 2 S dxy 143 0.574082 2 S py
55 -0.370800 1 Zn dxy 25 0.183163 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234322D-01
MO Center= 1.7D+00, 1.5D-01, 1.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483550 3 S dyz 58 -0.664744 1 Zn dyz
155 0.409380 2 S dyz 186 0.328666 3 S dyz
149 0.101275 2 S dyz 84 0.092718 1 Zn fxyz
52 0.071568 1 Zn dyz 40 0.049254 1 Zn dyz
109 0.025739 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274253D-01
MO Center= 1.8D+00, 1.5D-01, 1.7D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.221038 3 S s 7 -0.938407 1 Zn s
24 -0.937457 1 Zn px 193 -0.755708 3 S dzz
191 0.723176 3 S dyy 132 -0.643674 2 S s
59 0.564494 1 Zn dzz 179 -0.508938 3 S px
142 -0.309353 2 S px 156 -0.195825 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400819D-01
MO Center= 4.3D-01, 1.6D-01, 8.8D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.585739 1 Zn px 169 -14.292379 3 S s
132 12.261538 2 S s 179 4.267090 3 S px
142 3.501725 2 S px 162 -1.851863 3 S s
27 1.677783 1 Zn px 170 1.574225 3 S px
133 1.307291 2 S px 54 0.999193 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.573068D-01
MO Center= -1.7D-01, 1.6D-01, -2.3D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683712 2 S pz 181 1.448469 3 S pz
172 -1.256147 3 S pz 135 -1.247740 2 S pz
153 0.987905 2 S dxz 190 -0.764047 3 S dxz
56 0.484603 1 Zn dxz 17 -0.479503 1 Zn pz
29 0.475263 1 Zn pz 178 -0.455979 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574864D-01
MO Center= -2.5D-01, 1.6D-01, 1.9D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770954 2 S py 180 1.376633 3 S py
134 -1.264065 2 S py 171 -1.260728 3 S py
152 1.029325 2 S dxy 55 0.774934 1 Zn dxy
189 -0.677751 3 S dxy 177 -0.487600 3 S py
28 0.482792 1 Zn py 16 -0.465215 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796542D-01
MO Center= -4.6D-01, 1.6D-01, -6.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.194299 1 Zn s 169 -9.692792 3 S s
125 4.893365 2 S s 24 4.835382 1 Zn px
132 -3.933268 2 S s 170 3.928808 3 S px
57 -2.592828 1 Zn dyy 59 -2.589492 1 Zn dzz
124 -1.660856 2 S s 133 -1.575184 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025165D-01
MO Center= 5.0D-01, 1.6D-01, -1.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.358727 1 Zn px 132 9.020685 2 S s
7 -8.269287 1 Zn s 162 -6.233043 3 S s
125 5.059150 2 S s 133 3.212106 2 S px
169 -2.206246 3 S s 161 1.958817 3 S s
188 1.600172 3 S dxx 57 1.315019 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679707D-01
MO Center= 3.5D-01, 1.6D-01, 7.6D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684624 1 Zn dxz 181 -1.785222 3 S pz
144 1.515108 2 S pz 50 -1.230343 1 Zn dxz
190 1.082505 3 S dxz 153 0.839274 2 S dxz
172 0.597161 3 S pz 32 0.564338 1 Zn dxz
135 -0.453448 2 S pz 38 -0.335474 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711907D-01
MO Center= 5.5D-01, 1.5D-01, -6.9D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624303 1 Zn dxy 180 -1.804639 3 S py
143 1.433310 2 S py 49 -1.250182 1 Zn dxy
189 1.148090 3 S dxy 152 0.746627 2 S dxy
171 0.616184 3 S py 31 0.577293 1 Zn dxy
134 -0.411249 2 S py 37 -0.336565 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.900999D-01
MO Center= -1.5D-01, 1.6D-01, -3.0D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.504088 1 Zn dxx 4 2.559322 1 Zn s
5 2.405419 1 Zn s 169 -2.129144 3 S s
132 -1.788797 2 S s 57 1.670569 1 Zn dyy
59 1.648459 1 Zn dzz 133 -1.258318 2 S px
170 1.237642 3 S px 162 -0.999421 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019513D-01
MO Center= 1.6D-02, 1.6D-01, -1.4D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709822 1 Zn dyz 58 -1.548052 1 Zn dyz
34 -1.363289 1 Zn dyz 40 0.659048 1 Zn dyz
109 0.275760 1 Zn gxxyz 116 0.275373 1 Zn gyyyz
118 0.275000 1 Zn gyzzz 46 -0.218604 1 Zn dyz
103 0.025126 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.020869D-01
MO Center= 1.6D-02, 1.6D-01, 5.0D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.369881 1 Zn dyy 53 -1.339512 1 Zn dzz
57 -0.811622 1 Zn dyy 59 0.736571 1 Zn dzz
35 0.697711 1 Zn dzz 33 -0.665206 1 Zn dyy
41 -0.338507 1 Zn dzz 39 0.320351 1 Zn dyy
162 -0.188748 3 S s 125 -0.145629 2 S s
Vector 77 Occ=0.000000D+00 E= 5.385762D-01
MO Center= -9.0D-01, 1.6D-01, 8.0D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.244536 2 S s 162 11.292288 3 S s
54 -8.292324 1 Zn dxx 4 6.056118 1 Zn s
142 4.884626 2 S px 5 4.618223 1 Zn s
179 -2.960679 3 S px 124 -2.920233 2 S s
59 2.147482 1 Zn dzz 57 2.125520 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.608977D-01
MO Center= 9.3D-01, 1.5D-01, 2.2D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.821051 3 S s 179 -3.770416 3 S px
4 3.620050 1 Zn s 5 3.370537 1 Zn s
7 -2.903256 1 Zn s 15 -2.866489 1 Zn px
57 2.277320 1 Zn dyy 59 2.277706 1 Zn dzz
18 -2.213693 1 Zn px 125 -2.219516 2 S s
Vector 79 Occ=0.000000D+00 E= 6.066773D-01
MO Center= 9.3D-02, 1.6D-01, -6.6D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792037 1 Zn dxy 31 -1.293840 1 Zn dxy
55 -1.229075 1 Zn dxy 189 0.801182 3 S dxy
152 0.650043 2 S dxy 37 0.623628 1 Zn dxy
111 0.261387 1 Zn gxyyy 113 0.260859 1 Zn gxyzz
106 0.250459 1 Zn gxxxy 171 0.230370 3 S py
Vector 80 Occ=0.000000D+00 E= 6.085921D-01
MO Center= 6.5D-02, 1.6D-01, 6.2D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.802773 1 Zn dxz 32 -1.297182 1 Zn dxz
56 -1.249948 1 Zn dxz 190 0.772478 3 S dxz
153 0.658505 2 S dxz 38 0.624579 1 Zn dxz
112 0.262391 1 Zn gxyyz 114 0.261857 1 Zn gxzzz
107 0.251573 1 Zn gxxxz 172 0.232966 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.250208D-01
MO Center= 2.1D-01, 1.6D-01, 9.9D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.548574 1 Zn s 54 -12.454656 1 Zn dxx
162 9.326188 3 S s 5 -8.197809 1 Zn s
57 -7.581362 1 Zn dyy 59 -7.585935 1 Zn dzz
125 6.946179 2 S s 4 -6.380789 1 Zn s
179 -3.477603 3 S px 3 -3.277424 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.512784D-01
MO Center= 1.7D-02, 1.6D-01, 3.5D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.567366 1 Zn fxxy 16 1.552668 1 Zn py
25 -1.391340 1 Zn py 86 -1.386676 1 Zn fyyy
88 -1.382426 1 Zn fyzz 19 0.972464 1 Zn py
13 0.877998 1 Zn py 171 0.384495 3 S py
134 0.363246 2 S py 22 -0.353391 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.552639D-01
MO Center= 1.6D-02, 1.6D-01, -3.2D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.567772 1 Zn fxxz 17 1.551936 1 Zn pz
26 -1.388331 1 Zn pz 87 -1.388340 1 Zn fyyz
89 -1.383463 1 Zn fzzz 20 0.971539 1 Zn pz
14 0.877597 1 Zn pz 172 0.382406 3 S pz
135 0.362991 2 S pz 23 -0.353339 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.113610D-01
MO Center= 7.8D-02, 1.6D-01, 2.1D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.527118 1 Zn px 169 -7.129596 3 S s
132 6.267121 2 S s 170 2.191430 3 S px
15 -1.991686 1 Zn px 133 1.864360 2 S px
80 1.705981 1 Zn fxxx 83 1.675331 1 Zn fxyy
85 1.669165 1 Zn fxzz 125 1.619080 2 S s
Vector 85 Occ=0.000000D+00 E= 9.794523D-01
MO Center= 2.4D-02, 1.6D-01, 3.6D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.883884 1 Zn s 5 4.323587 1 Zn s
54 3.459000 1 Zn dxx 132 -2.854144 2 S s
7 2.710274 1 Zn s 48 -2.474473 1 Zn dxx
125 2.479139 2 S s 162 2.437693 3 S s
169 -2.147838 3 S s 57 1.856311 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.264572D+00
MO Center= -4.8D-01, 1.6D-01, -4.2D-10, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.717961 2 S s 162 -6.476435 3 S s
24 3.153356 1 Zn px 151 -3.085332 2 S dxx
154 -3.053121 2 S dyy 156 -3.045608 2 S dzz
191 2.290519 3 S dyy 193 2.295059 3 S dzz
188 2.222819 3 S dxx 123 -1.220872 2 S s
Vector 87 Occ=0.000000D+00 E= 1.341281D+00
MO Center= -7.9D-01, 1.6D-01, -2.5D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.377714 2 S py 143 -1.315159 2 S py
81 1.290535 1 Zn fxxy 137 -1.238205 2 S py
134 0.882662 2 S py 180 -0.715450 3 S py
177 0.608953 3 S py 174 -0.584824 3 S py
171 0.554701 3 S py 86 -0.511326 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.345792D+00
MO Center= -5.2D-01, 1.6D-01, 2.8D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.329282 1 Zn fxxz 141 1.260173 2 S pz
144 -1.221921 2 S pz 138 -1.137985 2 S pz
135 0.834057 2 S pz 181 -0.836338 3 S pz
178 0.754406 3 S pz 175 -0.709125 3 S pz
172 0.622938 3 S pz 87 -0.546343 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.376341D+00
MO Center= 1.6D-02, 1.6D-01, 4.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.951179 1 Zn fxyz 74 -0.273821 1 Zn fxyz
149 0.243189 2 S dyz 186 -0.228736 3 S dyz
64 0.108672 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.376386D+00
MO Center= 1.6D-02, 1.6D-01, -2.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.987341 1 Zn fxyy 85 -1.963264 1 Zn fxzz
125 0.211229 2 S s 162 0.201610 3 S s
73 -0.137258 1 Zn fxyy 7 0.136307 1 Zn s
75 0.136496 1 Zn fxzz 150 -0.131196 2 S dzz
185 -0.121793 3 S dyy 54 -0.117627 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 1.384839D+00
MO Center= 1.7D-02, 1.6D-01, -7.4D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.458472 1 Zn fyzz 86 -0.822046 1 Zn fyyy
78 -0.166113 1 Zn fyzz 19 0.074290 1 Zn py
16 -0.069112 1 Zn py 68 0.067878 1 Zn fyzz
76 0.055289 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.384841D+00
MO Center= 1.7D-02, 1.6D-01, -5.9D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.447800 1 Zn fyyz 89 -0.832662 1 Zn fzzz
77 -0.167363 1 Zn fyyz 20 0.077667 1 Zn pz
67 0.067596 1 Zn fyyz 17 -0.064521 1 Zn pz
79 0.054036 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.432421D+00
MO Center= 4.7D-01, 1.6D-01, -2.0D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.223371 3 S s 125 12.032087 2 S s
7 6.902759 1 Zn s 54 -6.464951 1 Zn dxx
188 -4.011523 3 S dxx 191 -3.449293 3 S dyy
193 -3.456883 3 S dzz 151 -3.287726 2 S dxx
132 -2.831181 2 S s 154 -2.803664 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.442858D+00
MO Center= 1.8D-01, 1.6D-01, -6.5D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.453416 3 S pz 141 1.353292 2 S pz
175 1.304016 3 S pz 181 1.215382 3 S pz
138 -1.181305 2 S pz 144 -1.073890 2 S pz
172 -0.668484 3 S pz 135 0.564821 2 S pz
82 -0.423373 1 Zn fxxz 50 0.419676 1 Zn dxz
Vector 95 Occ=0.000000D+00 E= 1.445994D+00
MO Center= 2.5D-01, 1.6D-01, 5.5D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.422836 3 S py 140 -1.291821 2 S py
174 -1.295928 3 S py 180 -1.207442 3 S py
137 1.118400 2 S py 143 1.014086 2 S py
171 0.669550 3 S py 81 0.661391 1 Zn fxxy
134 -0.525635 2 S py 49 -0.397893 1 Zn dxy
Vector 96 Occ=0.000000D+00 E= 1.550146D+00
MO Center= -2.8D-01, 1.6D-01, -3.3D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.161909 1 Zn s 5 2.397308 1 Zn s
169 2.232513 3 S s 7 -2.109499 1 Zn s
24 -1.955298 1 Zn px 132 -1.763507 2 S s
54 1.664682 1 Zn dxx 142 -1.561950 2 S px
57 1.553819 1 Zn dyy 59 1.555064 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597708D+00
MO Center= 1.3D-01, 1.6D-01, 1.9D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.438070 1 Zn s 5 11.215932 1 Zn s
7 -9.442008 1 Zn s 54 8.784524 1 Zn dxx
57 7.416450 1 Zn dyy 59 7.415991 1 Zn dzz
3 6.973718 1 Zn s 48 5.966449 1 Zn dxx
51 5.175875 1 Zn dyy 53 5.173369 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.600669D+00
MO Center= 3.4D-01, 1.6D-01, -5.2D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.756113 1 Zn fxxz 178 -1.251547 3 S pz
175 1.020986 3 S pz 181 0.995888 3 S pz
141 -0.917547 2 S pz 144 0.771093 2 S pz
138 0.737140 2 S pz 172 -0.651499 3 S pz
135 -0.521813 2 S pz 89 -0.511076 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.602188D+00
MO Center= 5.3D-01, 1.6D-01, -4.5D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.711710 1 Zn fxxy 177 -1.344997 3 S py
174 1.110354 3 S py 180 1.067837 3 S py
140 -0.840697 2 S py 143 0.716701 2 S py
171 -0.692472 3 S py 137 0.670213 2 S py
88 -0.497759 1 Zn fyzz 86 -0.492423 1 Zn fyyy
Vector 100 Occ=0.000000D+00 E= 1.832278D+00
MO Center= -1.5D+00, 1.6D-01, -3.8D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.964700 1 Zn dxx 48 1.762256 1 Zn dxx
162 -1.629718 3 S s 139 -1.337784 2 S px
125 -1.288712 2 S s 4 1.280943 1 Zn s
176 1.210747 3 S px 3 0.913542 1 Zn s
148 0.864084 2 S dyy 169 -0.817648 3 S s
Vector 101 Occ=0.000000D+00 E= 1.834874D+00
MO Center= -2.2D+00, 1.7D-01, -2.1D-11, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.901460 2 S dyz 155 -1.221564 2 S dyz
84 -0.588484 1 Zn fxyz 58 0.147089 1 Zn dyz
186 -0.042595 3 S dyz
Vector 102 Occ=0.000000D+00 E= 1.839268D+00
MO Center= -9.7D-01, 1.6D-01, 3.9D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.420054 1 Zn dxx 48 2.297121 1 Zn dxx
162 -1.975052 3 S s 139 -1.748791 2 S px
176 1.596855 3 S px 4 1.532965 1 Zn s
125 -1.509917 2 S s 3 1.129354 1 Zn s
169 -1.025414 3 S s 136 0.911459 2 S px
Vector 103 Occ=0.000000D+00 E= 1.902606D+00
MO Center= 2.2D+00, 1.5D-01, 1.2D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.907015 3 S dyz 192 -1.217908 3 S dyz
84 0.530750 1 Zn fxyz 58 0.151302 1 Zn dyz
149 0.073570 2 S dyz 155 -0.055498 2 S dyz
Vector 104 Occ=0.000000D+00 E= 1.904227D+00
MO Center= 2.2D+00, 1.5D-01, -2.1D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.958375 3 S dzz 185 0.945569 3 S dyy
191 -0.608833 3 S dyy 193 0.607499 3 S dzz
83 0.369993 1 Zn fxyy 24 0.238567 1 Zn px
169 -0.234725 3 S s 85 -0.160106 1 Zn fxzz
132 0.149489 2 S s 139 -0.103890 2 S px
Vector 105 Occ=0.000000D+00 E= 1.961899D+00
MO Center= 4.0D-01, 1.6D-01, -2.6D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.041495 1 Zn px 169 -3.946648 3 S s
132 3.881866 2 S s 125 2.165696 2 S s
85 2.141484 1 Zn fxzz 83 2.118304 1 Zn fxyy
176 -1.843744 3 S px 15 -1.375621 1 Zn px
18 -1.031047 1 Zn px 188 1.002726 3 S dxx
Vector 106 Occ=0.000000D+00 E= 2.001055D+00
MO Center= -1.9D+00, 1.7D-01, 7.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.837037 2 S dxy 152 -1.578086 2 S dxy
81 0.900081 1 Zn fxxy 55 -0.456639 1 Zn dxy
49 -0.392839 1 Zn dxy 86 -0.366856 1 Zn fyyy
88 -0.367789 1 Zn fyzz 37 -0.357485 1 Zn dxy
31 0.345634 1 Zn dxy 143 -0.310517 2 S py
Vector 107 Occ=0.000000D+00 E= 2.010500D+00
MO Center= -1.9D+00, 1.7D-01, 1.3D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.820556 2 S dxz 153 -1.559737 2 S dxz
82 0.923261 1 Zn fxxz 56 -0.425452 1 Zn dxz
87 -0.376661 1 Zn fyyz 89 -0.377545 1 Zn fzzz
50 -0.362209 1 Zn dxz 38 -0.327402 1 Zn dxz
32 0.317734 1 Zn dxz 144 -0.291702 2 S pz
Vector 108 Occ=0.000000D+00 E= 2.055690D+00
MO Center= 1.8D+00, 1.5D-01, -3.6D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.842509 3 S dxz 190 -1.641329 3 S dxz
38 -0.949081 1 Zn dxz 32 0.865022 1 Zn dxz
50 -0.864873 1 Zn dxz 82 -0.595496 1 Zn fxxz
56 -0.502983 1 Zn dxz 153 -0.417529 2 S dxz
147 0.413503 2 S dxz 181 0.387945 3 S pz
Vector 109 Occ=0.000000D+00 E= 2.060847D+00
MO Center= 1.9D+00, 1.5D-01, 3.0D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.853037 3 S dxy 189 -1.646931 3 S dxy
37 -0.993616 1 Zn dxy 31 0.900668 1 Zn dxy
49 -0.881147 1 Zn dxy 81 -0.628300 1 Zn fxxy
55 -0.460702 1 Zn dxy 180 0.369094 3 S py
111 -0.354781 1 Zn gxyyy 113 -0.354955 1 Zn gxyzz
Vector 110 Occ=0.000000D+00 E= 2.085245D+00
MO Center= 1.7D-02, 1.6D-01, -1.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.677760 1 Zn dyz 34 -3.923598 1 Zn dyz
52 2.359019 1 Zn dyz 109 1.509266 1 Zn gxxyz
116 1.508137 1 Zn gyyyz 118 1.509628 1 Zn gyzzz
46 -1.369721 1 Zn dyz 58 -0.786528 1 Zn dyz
94 0.212953 1 Zn gxxyz 101 0.213384 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.085279D+00
MO Center= 1.7D-02, 1.6D-01, 1.9D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351110 1 Zn dyy 41 -2.326519 1 Zn dzz
33 -1.969305 1 Zn dyy 35 1.954198 1 Zn dzz
51 1.177090 1 Zn dyy 53 -1.181958 1 Zn dzz
115 0.759265 1 Zn gyyyy 108 0.753576 1 Zn gxxyy
110 -0.755644 1 Zn gxxzz 119 -0.749567 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.161318D+00
MO Center= 6.3D-02, 1.6D-01, -1.8D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.790177 1 Zn dxy 31 -4.064237 1 Zn dxy
49 2.726121 1 Zn dxy 111 1.533655 1 Zn gxyyy
113 1.535436 1 Zn gxyzz 106 1.524140 1 Zn gxxxy
43 -1.405968 1 Zn dxy 55 -1.359388 1 Zn dxy
183 0.318279 3 S dxy 180 0.313358 3 S py
Vector 113 Occ=0.000000D+00 E= 2.164347D+00
MO Center= 5.3D-02, 1.6D-01, 1.8D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.800044 1 Zn dxz 32 -4.073727 1 Zn dxz
50 2.736050 1 Zn dxz 112 1.535744 1 Zn gxyyz
114 1.537533 1 Zn gxzzz 107 1.526006 1 Zn gxxxz
44 -1.408707 1 Zn dxz 56 -1.354448 1 Zn dxz
181 0.308478 3 S pz 144 -0.295879 2 S pz
Vector 114 Occ=0.000000D+00 E= 2.215174D+00
MO Center= -2.6D-01, 1.6D-01, -2.3D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.660850 1 Zn dxx 4 -3.715781 1 Zn s
5 -3.275892 1 Zn s 139 -2.512443 2 S px
125 -2.393723 2 S s 176 2.283769 3 S px
162 -2.156371 3 S s 36 2.097451 1 Zn dxx
35 1.827275 1 Zn dzz 33 1.803899 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.309343D+00
MO Center= 1.5D-01, 1.6D-01, -5.7D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.323717 1 Zn px 162 -2.288591 3 S s
125 1.915279 2 S s 18 1.777257 1 Zn px
83 -1.780291 1 Zn fxyy 85 -1.781792 1 Zn fxzz
176 1.756154 3 S px 188 -1.366656 3 S dxx
124 -1.108054 2 S s 139 1.103084 2 S px
Vector 116 Occ=0.000000D+00 E= 2.472070D+00
MO Center= 2.0D-01, 1.6D-01, -3.8D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.539844 3 S s 125 3.952940 2 S s
54 -3.879128 1 Zn dxx 36 2.446310 1 Zn dxx
7 -2.266915 1 Zn s 30 -2.261717 1 Zn dxx
169 1.819643 3 S s 161 -1.574653 3 S s
179 -1.428361 3 S px 132 1.392333 2 S s
Vector 117 Occ=0.000000D+00 E= 3.564331D+00
MO Center= -8.6D-01, 1.6D-01, -8.0D-13, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.854479 2 S s 124 6.209222 2 S s
161 -4.017300 3 S s 162 -3.432929 3 S s
151 -3.038358 2 S dxx 154 -2.982780 2 S dyy
156 -2.980872 2 S dzz 123 -2.566025 2 S s
145 -2.312490 2 S dxx 148 -2.307040 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.687230D+00
MO Center= 7.8D-01, 1.5D-01, -1.1D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.380564 3 S s 125 7.205236 2 S s
161 5.993132 3 S s 7 5.655322 1 Zn s
124 4.026406 2 S s 54 -3.879854 1 Zn dxx
188 -3.609624 3 S dxx 191 -3.422499 3 S dyy
193 -3.424043 3 S dzz 160 -2.727820 3 S s
Vector 119 Occ=0.000000D+00 E= 3.737214D+00
MO Center= 1.7D-02, 1.6D-01, 1.8D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.464715 1 Zn fxxy 76 1.413003 1 Zn fyyy
78 1.408030 1 Zn fyzz 13 -1.218123 1 Zn py
86 -0.937381 1 Zn fyyy 88 -0.935529 1 Zn fyzz
81 -0.924303 1 Zn fxxy 16 0.544119 1 Zn py
25 -0.510057 1 Zn py 22 -0.398512 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.740223D+00
MO Center= 1.7D-02, 1.6D-01, -1.7D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464899 1 Zn fxxz 77 1.414289 1 Zn fyyz
79 1.409319 1 Zn fzzz 14 -1.216529 1 Zn pz
87 -0.939043 1 Zn fyyz 89 -0.937183 1 Zn fzzz
82 -0.925870 1 Zn fxxz 17 0.544985 1 Zn pz
26 -0.509985 1 Zn pz 23 -0.397470 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940155D+00
MO Center= 8.0D-02, 1.6D-01, 9.4D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.355621 1 Zn px 162 -1.791720 3 S s
132 1.732997 2 S s 161 -1.671608 3 S s
169 -1.600132 3 S s 73 -1.518111 1 Zn fxyy
75 -1.509750 1 Zn fxzz 70 -1.241752 1 Zn fxxx
12 1.180030 1 Zn px 124 1.122498 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192994D+00
MO Center= 1.0D-02, 1.6D-01, -3.1D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.478003 1 Zn s 3 14.642552 1 Zn s
48 11.370453 1 Zn dxx 51 11.010215 1 Zn dyy
53 11.009909 1 Zn dzz 6 -10.601159 1 Zn s
5 9.306886 1 Zn s 7 -6.328286 1 Zn s
54 6.212651 1 Zn dxx 57 6.139857 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665596D+00
MO Center= 1.7D-02, 1.6D-01, 1.6D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.833835 1 Zn fyzz 88 -1.563121 1 Zn fyzz
76 -0.946299 1 Zn fyyy 86 0.526870 1 Zn fyyy
68 0.158665 1 Zn fyzz 66 -0.052998 1 Zn fyyy
19 -0.038937 1 Zn py 16 0.034699 1 Zn py
Vector 124 Occ=0.000000D+00 E= 4.665596D+00
MO Center= 1.7D-02, 1.6D-01, 1.6D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.837000 1 Zn fyyz 87 -1.565289 1 Zn fyyz
79 -0.943135 1 Zn fzzz 89 0.524703 1 Zn fzzz
67 0.158735 1 Zn fyyz 69 -0.052928 1 Zn fzzz
20 -0.038599 1 Zn pz 17 0.034124 1 Zn pz
74 0.025674 1 Zn fxyz
Vector 125 Occ=0.000000D+00 E= 4.675131D+00
MO Center= 1.7D-02, 1.6D-01, 6.4D-12, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635175 1 Zn fxyz 84 -2.584049 1 Zn fxyz
64 0.259968 1 Zn fxyz 192 0.083361 3 S dyz
155 -0.073672 2 S dyz 186 -0.044340 3 S dyz
149 0.040443 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675141D+00
MO Center= 1.7D-02, 1.6D-01, 2.0D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.318857 1 Zn fxyy 75 -2.316297 1 Zn fxzz
83 -1.294804 1 Zn fxyy 85 1.289256 1 Zn fxzz
63 0.129918 1 Zn fxyy 65 -0.130050 1 Zn fxzz
191 0.042970 3 S dyy 193 -0.040457 3 S dzz
154 -0.038485 2 S dyy 156 0.035187 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790834D+00
MO Center= 1.9D-02, 1.6D-01, -5.5D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.969050 1 Zn fxxy 81 -1.802857 1 Zn fxxy
78 -0.773025 1 Zn fyzz 76 -0.757075 1 Zn fyyy
88 0.563238 1 Zn fyzz 86 0.554351 1 Zn fyyy
189 -0.280183 3 S dxy 152 0.254632 2 S dxy
61 0.169556 1 Zn fxxy 177 0.142160 3 S py
Vector 128 Occ=0.000000D+00 E= 4.792649D+00
MO Center= 1.9D-02, 1.6D-01, 5.5D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.968580 1 Zn fxxz 82 -1.803127 1 Zn fxxz
79 -0.765518 1 Zn fzzz 77 -0.749840 1 Zn fyyz
89 0.559239 1 Zn fzzz 87 0.550506 1 Zn fyyz
190 -0.279760 3 S dxz 153 0.255121 2 S dxz
62 0.169730 1 Zn fxxz 178 0.141731 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092064D+00
MO Center= 1.7D-02, 1.6D-01, -6.5D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.978637 1 Zn fxyy 85 1.984918 1 Zn fxzz
75 -1.717308 1 Zn fxzz 73 -1.706970 1 Zn fxyy
70 1.469452 1 Zn fxxx 15 -1.189800 1 Zn px
24 1.181985 1 Zn px 162 1.079392 3 S s
169 -1.082599 3 S s 132 0.909393 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993265D+00
MO Center= 1.7D-02, 1.6D-01, -1.7D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.290352 1 Zn dyz 40 -3.932915 1 Zn dyz
109 -3.378882 1 Zn gxxyz 116 -3.392419 1 Zn gyyyz
118 -3.388832 1 Zn gyzzz 46 1.671893 1 Zn dyz
52 -1.348252 1 Zn dyz 58 0.400156 1 Zn dyz
94 -0.064855 1 Zn gxxyz 103 -0.062954 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993272D+00
MO Center= 1.7D-02, 1.6D-01, 2.7D-12, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.652691 1 Zn dyy 35 -2.637623 1 Zn dzz
39 -1.979679 1 Zn dyy 41 1.953213 1 Zn dzz
115 -1.705955 1 Zn gyyyy 108 -1.693440 1 Zn gxxyy
110 1.685394 1 Zn gxxzz 119 1.684642 1 Zn gzzzz
45 0.844248 1 Zn dyy 47 -0.827631 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051438D+00
MO Center= 1.6D-02, 1.6D-01, -2.4D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519764 1 Zn dxy 37 -4.161485 1 Zn dxy
111 -3.508757 1 Zn gxyyy 113 -3.505260 1 Zn gxyzz
106 -3.414694 1 Zn gxxxy 43 1.752980 1 Zn dxy
49 -1.620076 1 Zn dxy 55 0.663166 1 Zn dxy
180 -0.110775 3 S py 143 0.108557 2 S py
Vector 133 Occ=0.000000D+00 E= 6.053527D+00
MO Center= 1.6D-02, 1.6D-01, 2.4D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.521136 1 Zn dxz 38 -4.163013 1 Zn dxz
112 -3.510045 1 Zn gxyyz 114 -3.506556 1 Zn gxzzz
107 -3.416122 1 Zn gxxxz 44 1.753468 1 Zn dxz
50 -1.620699 1 Zn dxz 56 0.663204 1 Zn dxz
181 -0.110778 3 S pz 144 0.108553 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213641D+00
MO Center= 1.9D-02, 1.6D-01, -8.1D-12, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.595120 1 Zn dxx 36 -2.868105 1 Zn dxx
54 2.279356 1 Zn dxx 162 -2.188344 3 S s
105 -2.103411 1 Zn gxxxx 117 2.109960 1 Zn gyyzz
125 -1.902300 2 S s 35 -1.810788 1 Zn dzz
33 -1.785815 1 Zn dyy 48 -1.521608 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082658D+00
MO Center= 1.7D-02, 1.6D-01, -1.2D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.879212 1 Zn gyyzz 115 -0.872090 1 Zn gyyyy
102 -0.709001 1 Zn gyyzz 108 0.698594 1 Zn gxxyy
119 -0.664579 1 Zn gzzzz 110 -0.561802 1 Zn gxxzz
4 -0.456574 1 Zn s 48 -0.169167 1 Zn dxx
51 -0.165173 1 Zn dyy 53 -0.165739 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082682D+00
MO Center= 1.7D-02, 1.6D-01, -1.4D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.416694 1 Zn gyyyz 118 -2.997272 1 Zn gyzzz
109 -1.273775 1 Zn gxxyz 101 -0.526069 1 Zn gyyyz
103 0.460561 1 Zn gyzzz 94 0.195487 1 Zn gxxyz
112 0.057808 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084467D+00
MO Center= 1.7D-02, 1.6D-01, -2.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.740040 1 Zn gxyzz 111 -2.450917 1 Zn gxyyy
98 -1.035547 1 Zn gxyzz 96 0.378150 1 Zn gxyyy
106 0.216951 1 Zn gxxxy 108 -0.036779 1 Zn gxxyy
91 -0.032136 1 Zn gxxxy 117 -0.030445 1 Zn gyyzz
110 0.030210 1 Zn gxxzz
Vector 138 Occ=0.000000D+00 E= 7.084474D+00
MO Center= 1.7D-02, 1.6D-01, 2.5D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.026678 1 Zn gxyyz 114 -2.169037 1 Zn gxzzz
97 -1.081814 1 Zn gxyyz 99 0.332614 1 Zn gxzzz
107 -0.184201 1 Zn gxxxz 109 0.067086 1 Zn gxxyz
116 -0.031852 1 Zn gyyyz 92 0.027255 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085163D+00
MO Center= 1.7D-02, 1.6D-01, -6.2D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.664831 1 Zn gxxyy 110 -3.613632 1 Zn gxxzz
117 -0.858720 1 Zn gyyzz 119 0.729674 1 Zn gzzzz
93 -0.573847 1 Zn gxxyy 95 0.544972 1 Zn gxxzz
115 -0.478501 1 Zn gyyyy 102 0.122817 1 Zn gyyzz
104 -0.117333 1 Zn gzzzz 4 0.092550 1 Zn s
Vector 140 Occ=0.000000D+00 E= 7.085181D+00
MO Center= 1.7D-02, 1.6D-01, -1.1D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.276856 1 Zn gxxyz 118 -1.768805 1 Zn gyzzz
94 -1.118570 1 Zn gxxyz 116 -0.647033 1 Zn gyyyz
103 0.272997 1 Zn gyzzz 101 0.100457 1 Zn gyyyz
112 -0.075361 1 Zn gxyyz 107 0.032573 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.096041D+00
MO Center= 1.8D-02, 1.6D-01, 7.2D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548353 1 Zn gxxxy 113 -2.952538 1 Zn gxyzz
111 -2.392446 1 Zn gxyyy 91 -0.528774 1 Zn gxxxy
98 0.468685 1 Zn gxyzz 96 0.382653 1 Zn gxyyy
31 -0.145104 1 Zn dxy 37 0.123071 1 Zn dxy
49 0.092279 1 Zn dxy 189 0.084280 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098109D+00
MO Center= 1.8D-02, 1.6D-01, -6.1D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549530 1 Zn gxxxz 114 -2.653718 1 Zn gxzzz
112 -2.178347 1 Zn gxyyz 92 -0.528928 1 Zn gxxxz
99 0.422472 1 Zn gxzzz 97 0.349473 1 Zn gxyyz
32 -0.143902 1 Zn dxz 38 0.122282 1 Zn dxz
50 0.091987 1 Zn dxz 190 0.084178 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178761D+00
MO Center= 1.7D-02, 1.6D-01, 3.6D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.868472 1 Zn gxxzz 108 2.765655 1 Zn gxxyy
105 -1.510418 1 Zn gxxxx 117 -0.977020 1 Zn gyyzz
3 0.741823 1 Zn s 48 -0.670648 1 Zn dxx
4 0.640959 1 Zn s 5 0.644016 1 Zn s
95 -0.607354 1 Zn gxxzz 93 -0.591754 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045952D+00
MO Center= 1.8D-02, 1.6D-01, 3.6D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.382809 1 Zn s 3 27.333821 1 Zn s
6 -24.371057 1 Zn s 48 20.212902 1 Zn dxx
51 19.799896 1 Zn dyy 53 19.799222 1 Zn dzz
108 -17.453954 1 Zn gxxyy 110 -17.454539 1 Zn gxxzz
117 -17.447993 1 Zn gyyzz 39 -11.916887 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200620D+01
MO Center= -1.6D+00, 1.6D-01, 1.8D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.751858 2 S s 125 3.792016 2 S s
122 -2.953673 2 S s 145 -2.261114 2 S dxx
148 -2.250465 2 S dyy 150 -2.250892 2 S dzz
161 -1.961293 3 S s 154 -1.707512 2 S dyy
156 -1.707323 2 S dzz 151 -1.677184 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.208854D+01
MO Center= 1.6D+00, 1.5D-01, 1.7D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.703029 3 S s 162 4.630388 3 S s
159 -2.952838 3 S s 125 2.572105 2 S s
182 -2.297967 3 S dxx 185 -2.293194 3 S dyy
187 -2.291613 3 S dzz 7 2.102210 1 Zn s
124 1.861800 2 S s 188 -1.865643 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542198D+01
MO Center= 1.7D-02, 1.6D-01, 2.9D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.519093 1 Zn gxxyy 115 1.510470 1 Zn gyyyy
119 -1.466474 1 Zn gzzzz 110 -1.457369 1 Zn gxxzz
39 1.351962 1 Zn dyy 41 -1.322905 1 Zn dzz
95 0.934201 1 Zn gxxzz 100 -0.924366 1 Zn gyyyy
104 0.926123 1 Zn gzzzz 93 -0.914075 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542199D+01
MO Center= 1.7D-02, 1.6D-01, 1.0D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.976525 1 Zn gxxyz 116 2.977160 1 Zn gyyyz
118 2.976851 1 Zn gyzzz 40 2.674920 1 Zn dyz
94 -1.848319 1 Zn gxxyz 101 -1.851058 1 Zn gyyyz
103 -1.849996 1 Zn gyzzz 34 -1.482940 1 Zn dyz
52 0.677202 1 Zn dyz 46 0.423780 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546371D+01
MO Center= -1.4D-01, 1.6D-01, 2.6D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.678183 1 Zn py 22 6.547172 1 Zn py
71 -5.324226 1 Zn fxxy 76 -5.309649 1 Zn fyyy
78 -5.307894 1 Zn fyzz 16 3.965504 1 Zn py
81 -3.472732 1 Zn fxxy 86 -3.478380 1 Zn fyyy
88 -3.479089 1 Zn fyzz 19 2.750705 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546467D+01
MO Center= -1.2D-01, 1.6D-01, -2.7D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.493213 1 Zn pz 23 5.536754 1 Zn pz
72 -4.501613 1 Zn fxxz 77 -4.491126 1 Zn fyyz
79 -4.489769 1 Zn fzzz 17 3.353623 1 Zn pz
82 -2.936804 1 Zn fxxz 87 -2.941322 1 Zn fyyz
89 -2.941874 1 Zn fzzz 107 2.714008 1 Zn gxxxz
Vector 151 Occ=0.000000D+00 E= 1.546759D+01
MO Center= 1.7D-01, 1.6D-01, 2.9D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.229274 1 Zn py 22 10.427966 1 Zn py
71 -8.493510 1 Zn fxxy 76 -8.453701 1 Zn fyyy
78 -8.449834 1 Zn fyzz 16 6.314556 1 Zn py
81 -5.529299 1 Zn fxxy 86 -5.540019 1 Zn fyyy
88 -5.541577 1 Zn fyzz 19 4.380312 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.546904D+01
MO Center= 1.6D-01, 1.6D-01, -3.1D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.897606 1 Zn pz 23 10.997972 1 Zn pz
72 -8.956443 1 Zn fxxz 77 -8.918156 1 Zn fyyz
79 -8.914173 1 Zn fzzz 17 6.659714 1 Zn pz
82 -5.831833 1 Zn fxxz 87 -5.841908 1 Zn fyyz
89 -5.843520 1 Zn fzzz 20 4.619821 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556863D+01
MO Center= -3.0D-02, 1.6D-01, -1.0D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.070046 1 Zn px 21 12.086489 1 Zn px
73 -9.986506 1 Zn fxyy 75 -9.959036 1 Zn fxzz
70 -9.679516 1 Zn fxxx 15 7.204031 1 Zn px
80 -6.326632 1 Zn fxxx 83 -6.223528 1 Zn fxyy
85 -6.234812 1 Zn fxzz 18 4.898047 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558465D+01
MO Center= 3.9D-02, 1.6D-01, 1.5D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.213733 1 Zn gyyzz 48 -1.609292 1 Zn dxx
119 1.615003 1 Zn gzzzz 115 1.598845 1 Zn gyyyy
6 1.515515 1 Zn s 36 -1.402337 1 Zn dxx
41 1.377394 1 Zn dzz 39 1.362965 1 Zn dyy
35 -1.261509 1 Zn dzz 33 -1.253189 1 Zn dyy
Vector 155 Occ=0.000000D+00 E= 1.560453D+01
MO Center= 1.7D-02, 1.6D-01, -1.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.601931 1 Zn fyzz 78 -1.519980 1 Zn fyzz
66 -0.874757 1 Zn fyyy 88 0.600315 1 Zn fyzz
76 0.483448 1 Zn fyyy 86 -0.220764 1 Zn fyyy
71 -0.030817 1 Zn fxxy 13 0.029266 1 Zn py
Vector 156 Occ=0.000000D+00 E= 1.560453D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.613099 1 Zn fyyz 77 -1.485591 1 Zn fyyz
69 -0.863590 1 Zn fzzz 87 0.628946 1 Zn fyyz
79 0.517838 1 Zn fzzz 89 -0.192133 1 Zn fzzz
72 0.030312 1 Zn fxxz 14 -0.028369 1 Zn pz
17 -0.026535 1 Zn pz 23 -0.025125 1 Zn pz
Vector 157 Occ=0.000000D+00 E= 1.561085D+01
MO Center= 1.7D-02, 1.6D-01, -1.5D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258574 1 Zn fxyz 74 -2.459340 1 Zn fxyz
84 1.015225 1 Zn fxyz 192 -0.026436 3 S dyz
Vector 158 Occ=0.000000D+00 E= 1.561086D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.132605 1 Zn fxyy 65 -2.125621 1 Zn fxzz
75 1.341296 1 Zn fxzz 73 -1.117847 1 Zn fxyy
83 0.578363 1 Zn fxyy 85 -0.436783 1 Zn fxzz
12 -0.158759 1 Zn px 21 -0.136195 1 Zn px
70 0.109678 1 Zn fxxx 15 -0.081583 1 Zn px
Vector 159 Occ=0.000000D+00 E= 1.564481D+01
MO Center= 4.0D-02, 1.6D-01, -8.9D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.718063 1 Zn gxxyy 110 7.729402 1 Zn gxxzz
117 7.283896 1 Zn gyyzz 6 7.126183 1 Zn s
4 -4.776741 1 Zn s 30 -4.106516 1 Zn dxx
105 4.086530 1 Zn gxxxx 33 -3.797354 1 Zn dyy
35 -3.803449 1 Zn dzz 51 -3.703036 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566863D+01
MO Center= 1.6D-02, 1.6D-01, 6.8D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706768 1 Zn fxxy 71 -1.361740 1 Zn fxxy
81 0.864613 1 Zn fxxy 68 -0.679150 1 Zn fyzz
66 -0.655884 1 Zn fyyy 78 0.651601 1 Zn fyzz
76 0.638169 1 Zn fyyy 13 -0.331580 1 Zn py
22 -0.304031 1 Zn py 16 -0.152459 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.566877D+01
MO Center= 1.6D-02, 1.6D-01, -6.8D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.706840 1 Zn fxxz 72 -1.364507 1 Zn fxxz
82 0.863149 1 Zn fxxz 69 -0.667622 1 Zn fzzz
67 -0.644494 1 Zn fyyz 79 0.642541 1 Zn fzzz
77 0.629190 1 Zn fyyz 14 -0.328137 1 Zn pz
23 -0.300991 1 Zn pz 17 -0.150752 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.583934D+01
MO Center= 1.8D-02, 1.6D-01, 2.1D-12, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.994991 1 Zn px 70 -2.687595 1 Zn fxxx
21 2.339966 1 Zn px 83 -2.046344 1 Zn fxyy
85 -2.047273 1 Zn fxzz 15 1.887241 1 Zn px
63 -1.723057 1 Zn fxyy 65 -1.726428 1 Zn fxzz
18 1.293027 1 Zn px 60 0.989425 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.700862D+01
MO Center= -2.1D+00, 1.7D-01, -7.2D-11, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.355897 2 S py 127 -1.192483 2 S py
137 -0.938453 2 S py 140 0.585248 2 S py
143 -0.411053 2 S py 134 0.251108 2 S py
167 -0.240413 3 S py 164 0.212458 3 S py
174 0.161932 3 S py 71 0.109083 1 Zn fxxy
Vector 164 Occ=0.000000D+00 E= 1.701504D+01
MO Center= -2.0D+00, 1.7D-01, 8.0D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.342767 2 S pz 128 -1.180852 2 S pz
138 -0.929316 2 S pz 141 0.578993 2 S pz
144 -0.405436 2 S pz 168 -0.305580 3 S pz
165 0.269651 3 S pz 135 0.246151 2 S pz
175 0.207112 3 S pz 178 -0.120568 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.706750D+01
MO Center= 2.0D+00, 1.5D-01, -6.5D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.343414 3 S pz 165 -1.180837 3 S pz
175 -0.933137 3 S pz 178 0.586968 3 S pz
181 -0.419701 3 S pz 131 0.307201 2 S pz
128 -0.269124 2 S pz 172 0.269731 3 S pz
138 -0.217559 2 S pz 72 0.163132 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707457D+01
MO Center= 2.1D+00, 1.5D-01, 9.1D-13, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.356227 3 S py 164 -1.192639 3 S py
174 -0.942259 3 S py 177 0.591985 3 S py
180 -0.422192 3 S py 171 0.269788 3 S py
130 0.242108 2 S py 127 -0.211906 2 S py
137 -0.172464 2 S py 71 0.157505 1 Zn fxxy
Vector 167 Occ=0.000000D+00 E= 1.725002D+01
MO Center= -6.2D-01, 1.6D-01, -1.3D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.122968 2 S px 24 1.047076 1 Zn px
169 -1.012545 3 S s 126 0.970871 2 S px
12 -0.885693 1 Zn px 136 0.869481 2 S px
132 0.848045 2 S s 166 -0.838813 3 S px
139 -0.735448 2 S px 163 0.727278 3 S px
Vector 168 Occ=0.000000D+00 E= 1.744135D+01
MO Center= 6.1D-01, 1.6D-01, -2.9D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.561215 3 S s 125 1.431459 2 S s
166 -1.136145 3 S px 54 -0.987990 1 Zn dxx
176 -0.978071 3 S px 163 0.971885 3 S px
173 0.938528 3 S px 129 0.852828 2 S px
139 0.766097 2 S px 7 -0.734350 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.934760D+01
MO Center= 1.7D-02, 1.6D-01, -1.2D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.701801 1 Zn gyyzz 117 -3.088267 1 Zn gyyzz
100 -1.045934 1 Zn gyyyy 104 -0.852680 1 Zn gzzzz
93 0.586329 1 Zn gxxyy 95 -0.575074 1 Zn gxxzz
115 0.576529 1 Zn gyyyy 119 0.471741 1 Zn gzzzz
110 0.328189 1 Zn gxxzz 108 -0.304302 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934760D+01
MO Center= 1.7D-02, 1.6D-01, -1.2D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.993340 1 Zn gyyyz 103 -3.607215 1 Zn gyzzz
116 -2.172991 1 Zn gyyyz 118 1.963622 1 Zn gyzzz
94 -1.160252 1 Zn gxxyz 109 0.631865 1 Zn gxxyz
97 0.065169 1 Zn gxyyz 112 -0.035466 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.934912D+01
MO Center= 1.7D-02, 1.6D-01, -2.1D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.993024 1 Zn gxyzz 113 -4.351098 1 Zn gxyzz
96 -2.842130 1 Zn gxyyy 111 1.546040 1 Zn gxyyy
91 0.178626 1 Zn gxxxy 106 -0.098267 1 Zn gxxxy
93 -0.040895 1 Zn gxxyy 102 -0.036560 1 Zn gyyzz
95 0.036094 1 Zn gxxzz
Vector 172 Occ=0.000000D+00 E= 1.934912D+01
MO Center= 1.7D-02, 1.6D-01, -2.1D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.251517 1 Zn gxyyz 112 -4.490202 1 Zn gxyyz
99 -2.585012 1 Zn gxzzz 114 1.407684 1 Zn gxzzz
92 -0.166270 1 Zn gxxxz 107 0.091483 1 Zn gxxxz
94 0.076756 1 Zn gxxyz 109 -0.041782 1 Zn gxxyz
101 -0.037547 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, -5.4D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.340006 1 Zn gxxyy 95 -4.277924 1 Zn gxxzz
108 -2.365015 1 Zn gxxyy 110 2.325978 1 Zn gxxzz
104 0.841717 1 Zn gzzzz 102 -0.776802 1 Zn gyyzz
100 -0.594005 1 Zn gyyyy 119 -0.459476 1 Zn gzzzz
117 0.419554 1 Zn gyyzz 115 0.321424 1 Zn gyyyy
Vector 174 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, -1.5D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.618390 1 Zn gxxyz 109 -4.691244 1 Zn gxxyz
103 -1.947540 1 Zn gyzzz 118 1.059465 1 Zn gyzzz
101 -0.924061 1 Zn gyyyz 116 0.502422 1 Zn gyyyz
97 -0.089966 1 Zn gxyyz 112 0.048963 1 Zn gxyyz
92 0.038486 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935804D+01
MO Center= 1.7D-02, 1.6D-01, 8.5D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.102655 1 Zn gxxxy 98 -3.419710 1 Zn gxyzz
96 -2.947235 1 Zn gxyyy 106 -2.252621 1 Zn gxxxy
113 1.848371 1 Zn gxyzz 111 1.591124 1 Zn gxyyy
93 -0.094323 1 Zn gxxyy 108 0.051171 1 Zn gxxyy
37 -0.037343 1 Zn dxy 189 -0.035161 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.935873D+01
MO Center= 1.7D-02, 1.6D-01, 6.9D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.103456 1 Zn gxxxz 99 -3.176174 1 Zn gxzzz
97 -2.736363 1 Zn gxyyz 107 -2.253054 1 Zn gxxxz
114 1.716064 1 Zn gxzzz 112 1.476593 1 Zn gxyyz
94 -0.079389 1 Zn gxxyz 109 0.043359 1 Zn gxxyz
38 -0.037190 1 Zn dxz 190 -0.035153 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941121D+01
MO Center= 1.7D-02, 1.6D-01, 4.1D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.894557 1 Zn gxxzz 93 3.822165 1 Zn gxxyy
110 -2.182171 1 Zn gxxzz 108 -2.142604 1 Zn gxxyy
90 -1.324117 1 Zn gxxxx 102 -0.990221 1 Zn gyyzz
105 0.755309 1 Zn gxxxx 104 -0.502124 1 Zn gzzzz
48 0.497309 1 Zn dxx 100 -0.489945 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488807D+01
MO Center= 1.7D-02, 1.6D-01, -2.7D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073215 1 Zn py 71 -4.078350 1 Zn fxxy
76 -4.082897 1 Zn fyyy 78 -4.082926 1 Zn fyzz
61 -3.744926 1 Zn fxxy 66 -3.743196 1 Zn fyyy
68 -3.743198 1 Zn fyzz 22 2.948150 1 Zn py
10 1.761054 1 Zn py 16 1.751409 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.488917D+01
MO Center= 1.7D-02, 1.6D-01, 2.7D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073809 1 Zn pz 72 -4.078750 1 Zn fxxz
77 -4.083298 1 Zn fyyz 79 -4.083282 1 Zn fzzz
62 -3.744958 1 Zn fxxz 67 -3.743246 1 Zn fyyz
69 -3.743263 1 Zn fzzz 23 2.948592 1 Zn pz
11 1.761101 1 Zn pz 17 1.751678 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502880D+01
MO Center= 1.7D-02, 1.6D-01, 2.0D-13, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.260161 1 Zn px 70 -4.233056 1 Zn fxxx
73 -4.185617 1 Zn fxyy 75 -4.185644 1 Zn fxzz
60 -3.752629 1 Zn fxxx 63 -3.768056 1 Zn fxyy
65 -3.768040 1 Zn fxzz 21 3.085220 1 Zn px
15 1.865461 1 Zn px 9 1.775699 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134603D+01
MO Center= 1.7D-02, 1.6D-01, 3.7D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.357710 1 Zn dyy 47 -11.232720 1 Zn dzz
33 -8.642032 1 Zn dyy 35 8.541988 1 Zn dzz
95 -7.333788 1 Zn gxxzz 100 7.337607 1 Zn gyyyy
93 7.259039 1 Zn gxxyy 104 -7.255333 1 Zn gzzzz
110 -5.425203 1 Zn gxxzz 115 5.430807 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134604D+01
MO Center= 1.7D-02, 1.6D-01, 2.2D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591448 1 Zn dyz 34 -17.184795 1 Zn dyz
94 14.593485 1 Zn gxxyz 101 14.593577 1 Zn gyyyz
103 14.593620 1 Zn gyzzz 109 10.798955 1 Zn gxxyz
116 10.798883 1 Zn gyyyz 118 10.798850 1 Zn gyzzz
40 -9.562487 1 Zn dyz 52 0.297472 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136481D+01
MO Center= 1.7D-02, 1.6D-01, -3.0D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581896 1 Zn dxy 31 -17.237842 1 Zn dxy
91 14.593012 1 Zn gxxxy 96 14.595889 1 Zn gxyyy
98 14.595961 1 Zn gxyzz 106 10.828394 1 Zn gxxxy
111 10.824425 1 Zn gxyyy 113 10.824371 1 Zn gxyzz
37 -9.516003 1 Zn dxy 49 0.348053 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136510D+01
MO Center= 1.7D-02, 1.6D-01, 2.9D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582573 1 Zn dxz 32 -17.238281 1 Zn dxz
92 14.593467 1 Zn gxxxz 97 14.596315 1 Zn gxyyz
99 14.596387 1 Zn gxzzz 107 10.828647 1 Zn gxxxz
112 10.824698 1 Zn gxyyz 114 10.824644 1 Zn gxzzz
38 -9.516361 1 Zn dxz 50 0.348031 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140531D+01
MO Center= 1.7D-02, 1.6D-01, -5.7D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027410 1 Zn dxx 30 -10.009849 1 Zn dxx
102 -8.469339 1 Zn gyyzz 90 8.406429 1 Zn gxxxx
47 -6.610365 1 Zn dzz 45 -6.395913 1 Zn dyy
117 -6.347145 1 Zn gyyzz 105 6.268379 1 Zn gxxxx
36 -5.434348 1 Zn dxx 35 5.133184 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674055D+01
MO Center= 1.7D-02, 1.6D-01, 2.1D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978133 1 Zn gxxyy 110 27.979227 1 Zn gxxzz
117 27.972873 1 Zn gyyzz 30 -21.148323 1 Zn dxx
33 -21.147938 1 Zn dyy 35 -21.149669 1 Zn dzz
93 20.627894 1 Zn gxxyy 95 20.629350 1 Zn gxxzz
102 20.624407 1 Zn gyyzz 6 17.223460 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430592D+01
MO Center= 1.7D-02, 1.6D-01, -3.1D-14, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955935 1 Zn s 30 -26.473419 1 Zn dxx
33 -26.404154 1 Zn dyy 35 -26.404177 1 Zn dzz
108 25.679434 1 Zn gxxyy 110 25.679471 1 Zn gxxzz
117 25.652128 1 Zn gyyzz 3 20.813645 1 Zn s
6 20.207238 1 Zn s 5 -15.779183 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942636D+02
MO Center= -1.5D+00, 1.6D-01, 1.7D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.773323 2 S s 122 -1.580682 2 S s
120 -1.413180 2 S s 124 1.062992 2 S s
125 0.856026 2 S s 158 -0.809841 3 S s
123 0.778605 2 S s 159 0.720895 3 S s
157 0.645496 3 S s 145 -0.535087 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943405D+02
MO Center= 1.4D+00, 1.5D-01, 1.0D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.773717 3 S s 159 -1.582771 3 S s
157 -1.413256 3 S s 162 1.071070 3 S s
161 1.050115 3 S s 121 0.810459 2 S s
160 0.768112 3 S s 122 -0.724166 2 S s
120 -0.645630 2 S s 125 0.639575 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475183D+02
MO Center= 1.7D-02, 1.6D-01, 1.6D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913723D+01
MO Center= -2.2D+00, 1.7D-01, 9.0D-16, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654159 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910727D+01
MO Center= 2.2D+00, 1.5D-01, 6.7D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654163 3 S s 157 0.410920 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246545D+01
MO Center= 1.7D-02, 1.6D-01, -2.4D-13, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986481 1 Zn s 3 -0.045023 1 Zn s
4 0.033533 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744350D+01
MO Center= 1.7D-02, 1.6D-01, -3.9D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998881 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744274D+01
MO Center= 1.7D-02, 1.6D-01, 3.9D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998887 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744119D+01
MO Center= 1.7D-02, 1.6D-01, -1.4D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998855 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.218483D+00
MO Center= -2.2D+00, 1.7D-01, -1.6D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590850 2 S s 122 0.520974 2 S s
121 -0.320536 2 S s 120 -0.119600 2 S s
124 0.026667 2 S s
Vector 9 Occ=1.000000D+00 E=-8.188510D+00
MO Center= 2.2D+00, 1.5D-01, 1.4D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589596 3 S s 159 0.521817 3 S s
158 -0.320638 3 S s 157 -0.119630 3 S s
161 0.026834 3 S s
Vector 10 Occ=1.000000D+00 E=-6.176642D+00
MO Center= -2.2D+00, 1.7D-01, 4.0D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707351 2 S px 126 0.378186 2 S px
136 0.060153 2 S px
Vector 11 Occ=1.000000D+00 E=-6.175324D+00
MO Center= -2.2D+00, 1.7D-01, -6.6D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.708025 2 S py 127 0.377474 2 S py
137 0.059292 2 S py
Vector 12 Occ=1.000000D+00 E=-6.173862D+00
MO Center= -2.2D+00, 1.7D-01, 3.2D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707911 2 S pz 128 0.377809 2 S pz
138 0.058913 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.159051D+00
MO Center= 2.2D+00, 1.5D-01, -5.4D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707001 3 S py 164 0.378303 3 S py
174 0.059794 3 S py
Vector 14 Occ=1.000000D+00 E=-6.146010D+00
MO Center= 2.2D+00, 1.5D-01, -8.8D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707094 3 S px 163 0.378273 3 S px
173 0.060480 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141309D+00
MO Center= 2.2D+00, 1.5D-01, 8.4D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707593 3 S pz 165 0.378178 3 S pz
175 0.058827 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.098655D+00
MO Center= 1.6D-02, 1.6D-01, 6.2D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621994 1 Zn s 4 0.314985 1 Zn s
5 -0.145996 1 Zn s 30 0.145822 1 Zn dxx
33 0.146255 1 Zn dyy 35 0.145720 1 Zn dzz
6 0.087476 1 Zn s 48 0.069400 1 Zn dxx
51 0.069082 1 Zn dyy 53 0.069096 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.490920D+00
MO Center= 1.7D-02, 1.6D-01, -5.4D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984682 1 Zn py 19 -0.026564 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.488864D+00
MO Center= 1.7D-02, 1.6D-01, 5.7D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984794 1 Zn pz 20 -0.026582 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.487141D+00
MO Center= 1.7D-02, 1.6D-01, 8.7D-13, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985570 1 Zn px 18 -0.028057 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.250199D-01
MO Center= 1.5D+00, 1.5D-01, 1.3D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638146 3 S s 160 -0.328551 3 S s
162 0.275966 3 S s 30 0.225926 1 Zn dxx
159 -0.202842 3 S s 124 0.192842 2 S s
35 -0.105468 1 Zn dzz 33 -0.104389 1 Zn dyy
123 -0.101405 2 S s 125 0.098791 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951746D-01
MO Center= -1.5D+00, 1.6D-01, 4.5D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632129 2 S s 123 -0.326909 2 S s
125 0.281968 2 S s 161 -0.252735 3 S s
122 -0.208594 2 S s 160 0.127658 3 S s
30 0.124263 1 Zn dxx 121 0.095913 2 S s
162 -0.089956 3 S s 159 0.079353 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703204D-01
MO Center= 2.4D-02, 1.6D-01, 1.0D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631734 1 Zn dxy 49 0.226221 1 Zn dxy
177 0.043121 3 S py 43 0.033911 1 Zn dxy
140 -0.025692 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684929D-01
MO Center= 1.6D-02, 1.6D-01, -2.5D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.869001 1 Zn dyy 35 -0.782430 1 Zn dzz
51 0.109373 1 Zn dyy 53 -0.095384 1 Zn dzz
30 -0.082039 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684374D-01
MO Center= 1.7D-02, 1.6D-01, -6.8D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658627 1 Zn dyz 52 0.205658 1 Zn dyz
46 0.035561 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665260D-01
MO Center= 1.7D-02, 1.6D-01, -9.9D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632935 1 Zn dxz 50 0.226950 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033184 3 S pz
141 -0.030389 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620923D-01
MO Center= -1.0D-02, 1.6D-01, 1.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875880 1 Zn dxx 35 -0.533370 1 Zn dzz
33 -0.379199 1 Zn dyy 124 -0.176195 2 S s
161 -0.163052 3 S s 48 0.105986 1 Zn dxx
123 0.086178 2 S s 53 -0.082402 1 Zn dzz
160 0.077834 3 S s 176 -0.065614 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738978D-01
MO Center= -3.1D-01, 1.6D-01, -2.3D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356560 1 Zn s 139 -0.321744 2 S px
176 0.262042 3 S px 3 0.176609 1 Zn s
125 0.170690 2 S s 136 -0.169977 2 S px
35 -0.158908 1 Zn dzz 162 0.157117 3 S s
33 -0.151759 1 Zn dyy 173 0.135219 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294957D-01
MO Center= 2.7D-01, 1.6D-01, 2.4D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418550 3 S px 139 0.366422 2 S px
173 0.209271 3 S px 136 0.190282 2 S px
142 0.152854 2 S px 179 0.149198 3 S px
166 -0.144668 3 S px 15 -0.129545 1 Zn px
162 0.130148 3 S s 129 -0.129187 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269726D-01
MO Center= 2.0D+00, 1.5D-01, -4.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616231 3 S py 174 0.296492 3 S py
180 0.262516 3 S py 167 -0.203056 3 S py
31 -0.186347 1 Zn dxy 164 -0.106844 3 S py
171 -0.079781 3 S py 189 -0.058830 3 S dxy
16 0.051411 1 Zn py 19 0.046279 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669147D-01
MO Center= 5.1D-01, 1.6D-01, -2.2D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452114 3 S pz 141 0.337893 2 S pz
181 0.242393 3 S pz 175 0.218102 3 S pz
144 0.198140 2 S pz 138 0.164440 2 S pz
168 -0.150797 3 S pz 131 -0.113658 2 S pz
17 0.095812 1 Zn pz 20 0.084885 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248480D-01
MO Center= -5.4D-01, 1.6D-01, -1.6D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466541 2 S pz 178 -0.369446 3 S pz
32 0.256776 1 Zn dxz 144 0.255613 2 S pz
138 0.227889 2 S pz 181 -0.184030 3 S pz
175 -0.179090 3 S pz 131 -0.156325 2 S pz
168 0.122892 3 S pz 128 -0.082922 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099659D-01
MO Center= -2.0D+00, 1.7D-01, 3.7D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563803 2 S py 143 0.334585 2 S py
137 0.274034 2 S py 130 -0.189682 2 S py
31 0.185401 1 Zn dxy 127 -0.100703 2 S py
134 -0.085186 2 S py 16 0.069040 1 Zn py
177 -0.067211 3 S py 19 0.060604 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593570D-01
MO Center= -4.3D-02, 1.6D-01, 4.4D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484370 1 Zn s 7 -0.363517 1 Zn s
139 0.325981 2 S px 176 -0.320471 3 S px
30 -0.290680 1 Zn dxx 142 0.240266 2 S px
124 0.214038 2 S s 179 -0.206923 3 S px
161 0.203304 3 S s 136 0.157911 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115984D-01
MO Center= -4.2D-02, 1.6D-01, -4.6D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587115 1 Zn py 16 0.397326 1 Zn py
19 0.332842 1 Zn py 140 -0.212656 2 S py
143 -0.206607 2 S py 177 -0.186914 3 S py
180 -0.163492 3 S py 189 -0.145525 3 S dxy
152 0.126870 2 S dxy 137 -0.099831 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055816D-01
MO Center= -3.2D-02, 1.6D-01, 4.1D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601122 1 Zn pz 17 0.392499 1 Zn pz
20 0.329122 1 Zn pz 144 -0.212696 2 S pz
141 -0.208943 2 S pz 178 -0.207814 3 S pz
181 -0.188442 3 S pz 153 0.133888 2 S dxz
190 -0.122454 3 S dxz 138 -0.098360 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264778D-01
MO Center= -8.7D-01, 1.6D-01, 6.0D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096714 2 S s 7 -0.977115 1 Zn s
8 0.889339 1 Zn s 4 0.605459 1 Zn s
169 0.563789 3 S s 133 0.348616 2 S px
142 0.291972 2 S px 5 0.236093 1 Zn s
179 -0.237098 3 S px 170 -0.230423 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164401D-01
MO Center= 5.0D-01, 1.6D-01, 3.5D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572343 1 Zn px 169 0.566026 3 S s
162 -0.347302 3 S s 125 0.270581 2 S s
132 -0.256313 2 S s 8 0.246381 1 Zn s
161 -0.244440 3 S s 24 0.236732 1 Zn px
124 0.216336 2 S s 7 -0.210779 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917823D-02
MO Center= -1.5D-01, 1.6D-01, 4.7D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828761 1 Zn py 134 0.370812 2 S py
25 -0.303082 1 Zn py 171 0.253541 3 S py
16 -0.194322 1 Zn py 19 -0.160894 1 Zn py
189 0.121861 3 S dxy 152 -0.109203 2 S dxy
140 -0.102437 2 S py 177 -0.083814 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850367D-02
MO Center= -4.4D-01, 1.6D-01, -8.8D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841928 1 Zn pz 135 0.422045 2 S pz
26 -0.308739 1 Zn pz 17 -0.191406 1 Zn pz
172 0.186154 3 S pz 20 -0.158668 1 Zn pz
153 -0.118324 2 S dxz 141 -0.106168 2 S pz
190 0.095838 3 S dxz 178 -0.072302 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.145955D-02
MO Center= -9.7D-01, 1.6D-01, 1.4D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.590483 2 S px 132 0.960106 2 S s
169 -0.918324 3 S s 24 0.753020 1 Zn px
170 -0.608933 3 S px 179 0.444069 3 S px
7 0.403332 1 Zn s 8 -0.380744 1 Zn s
59 -0.372801 1 Zn dzz 57 -0.348155 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813169D-02
MO Center= 5.5D-02, 1.6D-01, 3.8D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216463 2 S py 171 -1.096342 3 S py
143 -0.375214 2 S py 180 0.283631 3 S py
55 0.199433 1 Zn dxy 140 -0.156842 2 S py
177 0.144530 3 S py 189 -0.102158 3 S dxy
137 -0.088104 2 S py 174 0.081833 3 S py
Vector 42 Occ=0.000000D+00 E=-5.607815D-02
MO Center= 1.0D-01, 1.6D-01, -1.5D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.300893 2 S pz 172 -1.039505 3 S pz
144 -0.398500 2 S pz 181 0.321862 3 S pz
29 -0.220249 1 Zn pz 56 0.185761 1 Zn dxz
141 -0.153060 2 S pz 178 0.141037 3 S pz
138 -0.088542 2 S pz 190 -0.082806 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.507646D-02
MO Center= 1.1D+00, 1.5D-01, 1.1D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.327693 2 S s 169 -5.181289 3 S s
24 4.404386 1 Zn px 170 2.492375 3 S px
133 2.105660 2 S px 142 0.641304 2 S px
27 0.499731 1 Zn px 179 0.424090 3 S px
15 0.365490 1 Zn px 59 0.208929 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984833D-02
MO Center= 5.1D-02, 1.6D-01, -5.3D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697278 1 Zn dyz 192 0.260777 3 S dyz
155 0.216204 2 S dyz 52 -0.164282 1 Zn dyz
40 -0.146309 1 Zn dyz 34 -0.121625 1 Zn dyz
186 0.066110 3 S dyz 149 0.054407 2 S dyz
116 -0.053987 1 Zn gyyyz 118 -0.054019 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947614D-02
MO Center= 5.2D-02, 1.6D-01, -4.1D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.174891 2 S s 59 -0.985677 1 Zn dzz
7 0.912669 1 Zn s 24 0.696507 1 Zn px
8 -0.681067 1 Zn s 57 0.659279 1 Zn dyy
169 -0.602211 3 S s 170 0.518475 3 S px
54 -0.295173 1 Zn dxx 133 0.235732 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314855D-02
MO Center= -3.8D-01, 1.6D-01, 6.5D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129682 1 Zn s 8 -3.532354 1 Zn s
54 -1.616947 1 Zn dxx 132 1.594744 2 S s
169 1.421187 3 S s 57 -1.248952 1 Zn dyy
59 -0.915491 1 Zn dzz 142 0.794744 2 S px
179 -0.728057 3 S px 133 -0.565090 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944969D-02
MO Center= 7.4D-02, 1.6D-01, -1.2D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.829988 3 S py 134 1.783241 2 S py
28 -1.641944 1 Zn py 25 -0.557733 1 Zn py
180 -0.497758 3 S py 143 -0.493795 2 S py
189 0.126860 3 S dxy 177 -0.116966 3 S py
152 -0.115710 2 S dxy 140 -0.113451 2 S py
Vector 48 Occ=0.000000D+00 E=-1.899540D-02
MO Center= 3.7D-01, 1.6D-01, -6.7D-08, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366755 1 Zn px 169 -2.355086 3 S s
132 2.038515 2 S s 125 -0.985519 2 S s
162 0.787168 3 S s 170 -0.613002 3 S px
7 -0.522282 1 Zn s 133 -0.391526 2 S px
8 0.362939 1 Zn s 179 0.265257 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794233D-02
MO Center= 2.6D-01, 1.6D-01, 1.6D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979329 3 S pz 135 1.692980 2 S pz
29 -1.634132 1 Zn pz 181 -0.618949 3 S pz
26 -0.556914 1 Zn pz 144 -0.437969 2 S pz
178 -0.122470 3 S pz 153 -0.120522 2 S dxz
190 0.107095 3 S dxz 141 -0.102613 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.237873D-04
MO Center= 3.6D-02, 1.6D-01, 8.2D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317463 1 Zn dxy 180 -0.866290 3 S py
143 0.853120 2 S py 189 -0.425989 3 S dxy
152 -0.367464 2 S dxy 171 0.338383 3 S py
134 -0.290011 2 S py 31 -0.201890 1 Zn dxy
183 -0.145245 3 S dxy 146 -0.129423 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.888313D-03
MO Center= 3.0D-02, 1.6D-01, -1.1D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367983 1 Zn dxz 181 -0.888866 3 S pz
144 0.879896 2 S pz 153 -0.396672 2 S dxz
135 -0.379547 2 S pz 190 -0.364983 3 S dxz
172 0.245477 3 S pz 32 -0.195707 1 Zn dxz
147 -0.136253 2 S dxz 184 -0.131663 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.193569D-02
MO Center= -1.9D-01, 1.6D-01, 4.0D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.539047 1 Zn s 169 -9.323220 3 S s
132 -7.782407 2 S s 133 -3.972018 2 S px
170 3.786284 3 S px 8 -1.730209 1 Zn s
59 -1.021482 1 Zn dzz 57 -0.997971 1 Zn dyy
179 0.646989 3 S px 24 0.550246 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.852519D-02
MO Center= 3.4D-01, 1.6D-01, 2.2D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.109511 2 S s 24 5.901695 1 Zn px
169 -4.586480 3 S s 7 -3.323612 1 Zn s
142 1.909808 2 S px 179 1.798757 3 S px
27 1.500795 1 Zn px 162 -1.042479 3 S s
125 1.026116 2 S s 15 1.011026 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.640040D-02
MO Center= 4.7D-02, 1.6D-01, -1.7D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679776 1 Zn py 16 -0.906766 1 Zn py
19 -0.739108 1 Zn py 134 -0.702737 2 S py
171 -0.698765 3 S py 28 -0.625504 1 Zn py
13 -0.303394 1 Zn py 88 0.276547 1 Zn fyzz
86 0.274432 1 Zn fyyy 81 0.233396 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.843367D-02
MO Center= 3.1D-02, 1.6D-01, 1.4D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680283 1 Zn pz 17 -0.912860 1 Zn pz
20 -0.744104 1 Zn pz 172 -0.722005 3 S pz
135 -0.690865 2 S pz 29 -0.620487 1 Zn pz
14 -0.304983 1 Zn pz 89 0.277300 1 Zn fzzz
87 0.275182 1 Zn fyyz 82 0.236143 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.752225D-02
MO Center= -7.1D-01, 1.6D-01, 4.5D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.239649 1 Zn px 169 -15.852680 3 S s
132 14.416572 2 S s 133 5.395303 2 S px
170 5.265163 3 S px 7 2.384374 1 Zn s
18 -0.972008 1 Zn px 179 0.758882 3 S px
27 0.733586 1 Zn px 162 -0.728374 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758653D-02
MO Center= 7.8D-01, 1.5D-01, 6.3D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.679056 3 S s 7 3.660365 1 Zn s
24 -3.281669 1 Zn px 170 -2.725758 3 S px
162 -2.631707 3 S s 125 -2.594832 2 S s
59 -2.533106 1 Zn dzz 132 -2.528955 2 S s
57 -2.479274 1 Zn dyy 142 -2.310732 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679768D-01
MO Center= 5.7D-01, 1.5D-01, -4.2D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323453 3 S py 171 -1.899660 3 S py
143 -1.754626 2 S py 134 1.278204 2 S py
177 -0.711246 3 S py 140 0.593853 2 S py
189 0.248811 3 S dxy 49 -0.163215 1 Zn dxy
28 0.144065 1 Zn py 174 -0.110974 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747868D-01
MO Center= -7.7D-01, 1.6D-01, 6.6D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.420797 2 S pz 135 -1.951108 2 S pz
181 -1.644925 3 S pz 172 1.176091 3 S pz
141 -0.776043 2 S pz 178 0.550358 3 S pz
153 -0.231798 2 S dxz 29 0.179642 1 Zn pz
50 0.165033 1 Zn dxz 138 -0.115378 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761449D-01
MO Center= -1.6D-01, 1.6D-01, -6.0D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.882730 1 Zn s 54 -7.410479 1 Zn dxx
59 -3.616416 1 Zn dzz 57 -3.537734 1 Zn dyy
142 3.497905 2 S px 179 -3.077841 3 S px
8 -2.829569 1 Zn s 162 2.781924 3 S s
125 2.698562 2 S s 132 2.522838 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775136D-01
MO Center= 8.0D-01, 1.5D-01, 7.0D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291349 3 S dyz 155 -0.842318 2 S dyz
186 0.285814 3 S dyz 58 -0.206005 1 Zn dyz
149 -0.181981 2 S dyz 84 0.161481 1 Zn fxyz
52 0.025956 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795746D-01
MO Center= 5.6D-01, 1.6D-01, -4.1D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.095693 1 Zn s 54 -2.958113 1 Zn dxx
57 -1.832935 1 Zn dyy 59 -1.655317 1 Zn dzz
142 1.320360 2 S px 8 -1.217597 1 Zn s
162 0.930980 3 S s 125 0.921627 2 S s
179 -0.811471 3 S px 133 -0.697684 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933235D-01
MO Center= -5.8D-01, 1.6D-01, 9.1D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280668 2 S py 134 2.208882 2 S py
171 1.773784 3 S py 180 -1.625752 3 S py
28 -0.914501 1 Zn py 140 0.666210 2 S py
152 0.614920 2 S dxy 189 -0.598338 3 S dxy
177 0.449508 3 S py 25 -0.231515 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.024994D-01
MO Center= 7.2D-01, 1.5D-01, -5.3D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393346 3 S pz 172 2.295545 3 S pz
135 1.713345 2 S pz 144 -1.611671 2 S pz
29 -0.910012 1 Zn pz 178 0.694072 3 S pz
190 -0.582428 3 S dxz 153 0.552831 2 S dxz
141 0.462478 2 S pz 26 -0.232510 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262716D-01
MO Center= -8.6D-01, 1.6D-01, -2.6D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293817 2 S dyz 192 0.831914 3 S dyz
58 -0.724222 1 Zn dyz 149 0.289772 2 S dyz
186 0.190843 3 S dyz 52 0.071594 1 Zn dyz
40 0.052579 1 Zn dyz 84 -0.031758 1 Zn fxyz
109 0.027647 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271275D-01
MO Center= -8.3D-01, 1.6D-01, 2.7D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.130379 3 S s 7 -0.852470 1 Zn s
24 -0.781434 1 Zn px 156 0.645815 2 S dzz
154 -0.639340 2 S dyy 57 0.519027 1 Zn dyy
132 -0.465695 2 S s 179 -0.446668 3 S px
191 -0.420364 3 S dyy 193 0.409656 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409507D-01
MO Center= 4.4D-01, 1.6D-01, -2.9D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561308 1 Zn px 169 -14.174351 3 S s
132 12.311088 2 S s 179 4.247050 3 S px
142 3.515621 2 S px 162 -1.770277 3 S s
27 1.673422 1 Zn px 170 1.531453 3 S px
133 1.339126 2 S px 125 1.031383 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621470D-01
MO Center= 5.9D-02, 1.6D-01, 2.9D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.594948 3 S py 143 1.430212 2 S py
171 -1.220755 3 S py 134 -1.151832 2 S py
189 -0.935137 3 S dxy 152 0.880101 2 S dxy
16 -0.477689 1 Zn py 28 0.449127 1 Zn py
140 -0.421535 2 S py 177 -0.412763 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745332D-01
MO Center= -1.2D-01, 1.6D-01, -7.1D-08, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469062 2 S pz 181 1.359412 3 S pz
172 -1.096042 3 S pz 135 -1.081429 2 S pz
153 1.000634 2 S dxz 190 -0.871064 3 S dxz
17 -0.467579 1 Zn pz 178 -0.410137 3 S pz
29 0.406907 1 Zn pz 141 -0.383945 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864879D-01
MO Center= -2.9D-01, 1.6D-01, 3.8D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.455504 1 Zn s 169 -8.632042 3 S s
132 -6.333122 2 S s 170 3.526064 3 S px
125 3.412312 2 S s 59 -2.742767 1 Zn dzz
57 -2.716932 1 Zn dyy 133 -2.466252 2 S px
24 2.006360 1 Zn px 124 -1.288287 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016150D-01
MO Center= 2.3D-01, 1.6D-01, 4.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.216769 1 Zn px 132 7.544899 2 S s
162 -6.483742 3 S s 125 5.987064 2 S s
169 -4.629705 3 S s 7 -3.767387 1 Zn s
133 2.727180 2 S px 161 1.927854 3 S s
124 -1.548592 2 S s 188 1.536653 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682078D-01
MO Center= -9.8D-02, 1.6D-01, -7.7D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699436 1 Zn dxy 180 -1.672601 3 S py
143 1.627980 2 S py 49 -1.256826 1 Zn dxy
152 1.015416 2 S dxy 189 0.916163 3 S dxy
31 0.577301 1 Zn dxy 171 0.526557 3 S py
134 -0.519452 2 S py 37 -0.340882 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778710D-01
MO Center= 1.9D-01, 1.6D-01, 7.0D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680440 1 Zn dxz 181 -1.724120 3 S pz
144 1.532408 2 S pz 50 -1.297039 1 Zn dxz
190 1.020306 3 S dxz 153 0.901737 2 S dxz
32 0.599201 1 Zn dxz 172 0.558007 3 S pz
135 -0.463870 2 S pz 38 -0.347069 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966228D-01
MO Center= 1.7D-02, 1.6D-01, 1.3D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.782014 1 Zn dxx 4 2.594735 1 Zn s
5 2.494635 1 Zn s 169 -2.037688 3 S s
59 1.805843 1 Zn dzz 57 1.793200 1 Zn dyy
132 -1.640402 2 S s 170 1.241029 3 S px
133 -1.069987 2 S px 162 -0.906038 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002321D-01
MO Center= 1.6D-02, 1.6D-01, -3.1D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710171 1 Zn dyz 58 -1.551054 1 Zn dyz
34 -1.364295 1 Zn dyz 40 0.659602 1 Zn dyz
109 0.275798 1 Zn gxxyz 116 0.275307 1 Zn gyyyz
118 0.274988 1 Zn gyzzz 46 -0.218782 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.003600D-01
MO Center= 1.6D-02, 1.6D-01, 4.1D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.367462 1 Zn dyy 53 -1.342280 1 Zn dzz
57 -0.828260 1 Zn dyy 59 0.722961 1 Zn dzz
35 0.701935 1 Zn dzz 33 -0.662004 1 Zn dyy
41 -0.340909 1 Zn dzz 39 0.318520 1 Zn dyy
162 -0.196788 3 S s 108 0.144551 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.435731D-01
MO Center= -4.3D-01, 1.6D-01, 3.2D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.538267 2 S s 162 12.608854 3 S s
54 -7.966710 1 Zn dxx 4 6.785673 1 Zn s
5 5.359644 1 Zn s 142 4.369253 2 S px
179 -3.638521 3 S px 59 2.702324 1 Zn dzz
124 -2.711693 2 S s 57 2.685717 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.639962D-01
MO Center= 3.6D-01, 1.6D-01, 1.1D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.044208 3 S s 125 -4.568243 2 S s
179 -3.312189 3 S px 15 -3.070853 1 Zn px
142 -2.563716 2 S px 18 -2.371881 1 Zn px
24 -1.879810 1 Zn px 4 1.719616 1 Zn s
161 -1.701083 3 S s 5 1.630487 1 Zn s
Vector 79 Occ=0.000000D+00 E= 6.054932D-01
MO Center= 9.0D-03, 1.6D-01, -7.7D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792206 1 Zn dxy 31 -1.293948 1 Zn dxy
55 -1.225509 1 Zn dxy 189 0.748159 3 S dxy
152 0.710403 2 S dxy 37 0.622422 1 Zn dxy
111 0.260696 1 Zn gxyyy 113 0.260261 1 Zn gxyzz
106 0.249728 1 Zn gxxxy 171 0.240266 3 S py
Vector 80 Occ=0.000000D+00 E= 6.139280D-01
MO Center= 4.5D-02, 1.6D-01, 6.5D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.770433 1 Zn dxz 32 -1.280222 1 Zn dxz
56 -1.179788 1 Zn dxz 190 0.788913 3 S dxz
153 0.704362 2 S dxz 38 0.613700 1 Zn dxz
112 0.257757 1 Zn gxyyz 114 0.257320 1 Zn gxzzz
107 0.246253 1 Zn gxxxz 172 0.240822 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.248218D-01
MO Center= 1.2D-01, 1.6D-01, 5.6D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.692486 1 Zn s 54 -12.593392 1 Zn dxx
162 8.973291 3 S s 5 -8.256109 1 Zn s
57 -7.642261 1 Zn dyy 59 -7.642066 1 Zn dzz
125 7.577640 2 S s 4 -6.419041 1 Zn s
3 -3.304906 1 Zn s 179 -3.310493 3 S px
Vector 82 Occ=0.000000D+00 E= 7.502108D-01
MO Center= 1.5D-02, 1.6D-01, 3.7D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.569265 1 Zn fxxy 16 1.553230 1 Zn py
25 -1.392680 1 Zn py 86 -1.386267 1 Zn fyyy
88 -1.382584 1 Zn fyzz 19 0.972832 1 Zn py
13 0.877991 1 Zn py 171 0.380949 3 S py
134 0.366825 2 S py 22 -0.353471 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.538697D-01
MO Center= 1.5D-02, 1.6D-01, -3.7D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.569260 1 Zn fxxz 17 1.552933 1 Zn pz
26 -1.390652 1 Zn pz 87 -1.388098 1 Zn fyyz
89 -1.383815 1 Zn fzzz 20 0.972303 1 Zn pz
14 0.877837 1 Zn pz 172 0.382850 3 S pz
135 0.365725 2 S pz 23 -0.353459 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.124885D-01
MO Center= 4.0D-02, 1.6D-01, 4.8D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.533093 1 Zn px 169 -7.121939 3 S s
132 6.284334 2 S s 170 2.181943 3 S px
15 -1.973323 1 Zn px 133 1.857127 2 S px
80 1.698687 1 Zn fxxx 83 1.667881 1 Zn fxyy
85 1.669649 1 Zn fxzz 125 1.620675 2 S s
Vector 85 Occ=0.000000D+00 E= 9.812646D-01
MO Center= 2.5D-02, 1.6D-01, 5.8D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.927072 1 Zn s 5 4.362787 1 Zn s
54 3.503010 1 Zn dxx 132 -2.811133 2 S s
7 2.636544 1 Zn s 162 2.503973 3 S s
48 -2.470049 1 Zn dxx 125 2.312848 2 S s
169 -2.150191 3 S s 57 1.886571 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.273475D+00
MO Center= -1.6D-01, 1.6D-01, 4.0D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.539207 2 S s 162 -7.707297 3 S s
24 3.152897 1 Zn px 151 -2.782239 2 S dxx
154 -2.784657 2 S dyy 156 -2.784374 2 S dzz
191 2.586642 3 S dyy 188 2.566185 3 S dxx
193 2.570365 3 S dzz 123 -1.137859 2 S s
Vector 87 Occ=0.000000D+00 E= 1.349216D+00
MO Center= 2.4D-01, 1.6D-01, -3.2D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.400378 1 Zn fxxy 180 -1.106715 3 S py
177 1.086898 3 S py 174 -1.001760 3 S py
143 -0.910781 2 S py 140 0.877576 2 S py
137 -0.814667 2 S py 171 0.767439 3 S py
134 0.660957 2 S py 86 -0.549966 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.361523D+00
MO Center= -1.5D-01, 1.6D-01, 3.3D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.446868 1 Zn fxxz 141 1.042419 2 S pz
144 -1.038575 2 S pz 138 -0.961597 2 S pz
181 -0.924464 3 S pz 178 0.866450 3 S pz
175 -0.817509 3 S pz 135 0.726134 2 S pz
172 0.663494 3 S pz 87 -0.596690 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.374638D+00
MO Center= 2.3D-02, 1.6D-01, -1.0D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.956576 1 Zn fxyz 74 -0.275114 1 Zn fxyz
186 -0.235160 3 S dyz 149 0.220550 2 S dyz
64 0.108762 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.374681D+00
MO Center= 2.3D-02, 1.6D-01, 1.5D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.988501 1 Zn fxyy 85 -1.967498 1 Zn fxzz
125 -0.237206 2 S s 7 -0.146762 1 Zn s
162 -0.142581 3 S s 73 -0.137373 1 Zn fxyy
75 0.137669 1 Zn fxzz 54 0.131765 1 Zn dxx
148 0.122005 2 S dyy 187 0.120700 3 S dzz
Vector 91 Occ=0.000000D+00 E= 1.382925D+00
MO Center= 1.7D-02, 1.6D-01, -3.1D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.460341 1 Zn fyzz 86 -0.820623 1 Zn fyyy
78 -0.166866 1 Zn fyzz 19 0.073768 1 Zn py
16 -0.069557 1 Zn py 68 0.067895 1 Zn fyzz
76 0.055328 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.382928D+00
MO Center= 1.7D-02, 1.6D-01, -3.5D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.443928 1 Zn fyyz 89 -0.836728 1 Zn fzzz
77 -0.167810 1 Zn fyyz 20 0.079019 1 Zn pz
67 0.067498 1 Zn fyyz 17 -0.063308 1 Zn pz
79 0.054363 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.436043D+00
MO Center= 7.7D-02, 1.6D-01, 1.8D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.663534 3 S s 125 12.675823 2 S s
7 6.878050 1 Zn s 54 -6.459240 1 Zn dxx
188 -3.805978 3 S dxx 151 -3.525901 2 S dxx
191 -3.268871 3 S dyy 193 -3.245427 3 S dzz
154 -3.018580 2 S dyy 156 -3.017475 2 S dzz
Vector 94 Occ=0.000000D+00 E= 1.448289D+00
MO Center= -1.5D-01, 1.6D-01, -2.7D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.462014 2 S py 177 -1.394365 3 S py
137 -1.307762 2 S py 174 1.224431 3 S py
143 -1.192781 2 S py 180 1.121585 3 S py
134 0.650789 2 S py 171 -0.597140 3 S py
49 0.432886 1 Zn dxy 55 -0.366189 1 Zn dxy
Vector 95 Occ=0.000000D+00 E= 1.465807D+00
MO Center= -3.2D-02, 1.6D-01, -6.6D-10, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.434281 2 S pz 178 -1.412222 3 S pz
138 -1.269759 2 S pz 175 1.262303 3 S pz
144 -1.147848 2 S pz 181 1.153384 3 S pz
172 -0.622500 3 S pz 135 0.616975 2 S pz
50 0.421873 1 Zn dxz 56 -0.365819 1 Zn dxz
Vector 96 Occ=0.000000D+00 E= 1.554514D+00
MO Center= -1.4D-01, 1.6D-01, 1.6D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.799945 1 Zn s 169 2.213139 3 S s
5 2.142451 1 Zn s 7 -2.032716 1 Zn s
24 -1.915942 1 Zn px 54 1.747272 1 Zn dxx
132 -1.701141 2 S s 142 -1.605516 2 S px
57 1.416031 1 Zn dyy 59 1.413966 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597471D+00
MO Center= 1.2D-01, 1.6D-01, -1.3D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.496713 1 Zn s 5 11.267543 1 Zn s
7 -9.499387 1 Zn s 54 8.786150 1 Zn dxx
57 7.446987 1 Zn dyy 59 7.449079 1 Zn dzz
3 6.988941 1 Zn s 48 5.954532 1 Zn dxx
51 5.187150 1 Zn dyy 53 5.184439 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.598965D+00
MO Center= -9.7D-02, 1.6D-01, 6.4D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.748135 1 Zn fxxy 140 -1.133288 2 S py
177 -1.072721 3 S py 137 0.932629 2 S py
143 0.932372 2 S py 174 0.861770 3 S py
180 0.865881 3 S py 134 -0.612772 2 S py
171 -0.582778 3 S py 88 -0.511011 1 Zn fyzz
Vector 99 Occ=0.000000D+00 E= 1.611622D+00
MO Center= 1.8D-01, 1.6D-01, 4.2D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.715865 1 Zn fxxz 178 -1.218208 3 S pz
141 -1.028592 2 S pz 175 0.995165 3 S pz
181 0.974187 3 S pz 144 0.855871 2 S pz
138 0.839850 2 S pz 172 -0.644390 3 S pz
135 -0.573451 2 S pz 89 -0.497833 1 Zn fzzz
Vector 100 Occ=0.000000D+00 E= 1.842337D+00
MO Center= -7.3D-02, 1.6D-01, -1.1D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.091035 1 Zn dxx 48 2.914769 1 Zn dxx
162 -2.499152 3 S s 139 -2.149162 2 S px
176 2.054535 3 S px 4 2.014256 1 Zn s
125 -1.943091 2 S s 3 1.459082 1 Zn s
136 1.137009 2 S px 173 -1.087127 3 S px
Vector 101 Occ=0.000000D+00 E= 1.879974D+00
MO Center= -1.7D+00, 1.7D-01, -4.4D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.794742 2 S dyz 155 -1.139060 2 S dyz
84 -0.678425 1 Zn fxyz 186 -0.619185 3 S dyz
192 0.390050 3 S dyz 58 0.090875 1 Zn dyz
Vector 102 Occ=0.000000D+00 E= 1.880359D+00
MO Center= -1.8D+00, 1.7D-01, -6.6D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.922124 2 S dyy 150 -0.900904 2 S dzz
154 -0.617204 2 S dyy 156 0.540445 2 S dzz
85 0.384322 1 Zn fxzz 83 -0.272442 1 Zn fxyy
185 -0.263757 3 S dyy 187 0.257362 3 S dzz
193 -0.181729 3 S dzz 169 -0.164722 3 S s
Vector 103 Occ=0.000000D+00 E= 1.887251D+00
MO Center= 1.7D+00, 1.5D-01, -1.8D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.802587 3 S dyz 192 -1.157188 3 S dyz
149 0.647338 2 S dyz 155 -0.419295 2 S dyz
84 0.358365 1 Zn fxyz 58 0.188536 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.888562D+00
MO Center= 1.7D+00, 1.5D-01, 1.4D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.911320 3 S dyy 187 -0.880325 3 S dzz
193 0.630190 3 S dzz 169 0.579274 3 S s
191 -0.519614 3 S dyy 24 -0.478489 1 Zn px
48 -0.449333 1 Zn dxx 139 0.445157 2 S px
85 -0.399241 1 Zn fxzz 7 -0.394986 1 Zn s
Vector 105 Occ=0.000000D+00 E= 1.962150D+00
MO Center= 2.6D-01, 1.6D-01, -1.0D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.087138 1 Zn px 169 -4.050959 3 S s
132 3.840544 2 S s 83 2.170387 1 Zn fxyy
125 2.160096 2 S s 85 2.133917 1 Zn fxzz
176 -1.738067 3 S px 15 -1.395318 1 Zn px
18 -1.046238 1 Zn px 142 0.976915 2 S px
Vector 106 Occ=0.000000D+00 E= 2.023235D+00
MO Center= -6.3D-01, 1.6D-01, -1.7D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.479014 2 S dxy 152 -1.238673 2 S dxy
81 1.075761 1 Zn fxxy 183 -1.045152 3 S dxy
189 0.904388 3 S dxy 86 -0.441434 1 Zn fyyy
88 -0.442473 1 Zn fyzz 16 0.248393 1 Zn py
19 0.231066 1 Zn py 177 -0.154934 3 S py
Vector 107 Occ=0.000000D+00 E= 2.029022D+00
MO Center= -1.7D+00, 1.7D-01, 4.5D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.785072 2 S dxz 153 -1.518033 2 S dxz
82 0.946474 1 Zn fxxz 184 -0.446680 3 S dxz
87 -0.387377 1 Zn fyyz 89 -0.388226 1 Zn fzzz
190 0.368820 3 S dxz 56 -0.366971 1 Zn dxz
50 -0.309953 1 Zn dxz 38 -0.280217 1 Zn dxz
Vector 108 Occ=0.000000D+00 E= 2.041325D+00
MO Center= 6.1D-01, 1.6D-01, 5.8D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.546903 3 S dxy 189 -1.391801 3 S dxy
146 1.146651 2 S dxy 152 -1.031215 2 S dxy
37 -0.966628 1 Zn dxy 49 -0.918310 1 Zn dxy
31 0.890934 1 Zn dxy 55 -0.643701 1 Zn dxy
180 0.449867 3 S py 143 -0.406496 2 S py
Vector 109 Occ=0.000000D+00 E= 2.063103D+00
MO Center= 1.7D+00, 1.5D-01, -3.6D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.808886 3 S dxz 190 -1.613646 3 S dxz
38 -1.056606 1 Zn dxz 32 0.959058 1 Zn dxz
50 -0.938817 1 Zn dxz 147 0.557485 2 S dxz
153 -0.543167 2 S dxz 82 -0.512770 1 Zn fxxz
56 -0.507916 1 Zn dxz 181 0.399251 3 S pz
Vector 110 Occ=0.000000D+00 E= 2.084235D+00
MO Center= 1.7D-02, 1.6D-01, -1.3D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.678398 1 Zn dyz 34 -3.924006 1 Zn dyz
52 2.358957 1 Zn dyz 109 1.509840 1 Zn gxxyz
116 1.508783 1 Zn gyyyz 118 1.510170 1 Zn gyzzz
46 -1.369988 1 Zn dyz 58 -0.786674 1 Zn dyz
94 0.212867 1 Zn gxxyz 101 0.213409 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.084278D+00
MO Center= 1.7D-02, 1.6D-01, 1.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.347343 1 Zn dyy 41 -2.330976 1 Zn dzz
33 -1.966843 1 Zn dyy 35 1.957113 1 Zn dzz
51 1.176928 1 Zn dyy 53 -1.182089 1 Zn dzz
115 0.757630 1 Zn gyyyy 108 0.753352 1 Zn gxxyy
110 -0.756458 1 Zn gxxzz 119 -0.751810 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.160138D+00
MO Center= 3.9D-02, 1.6D-01, -1.8D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.809837 1 Zn dxy 31 -4.081786 1 Zn dxy
49 2.742742 1 Zn dxy 111 1.540990 1 Zn gxyyy
113 1.542667 1 Zn gxyzz 106 1.530454 1 Zn gxxxy
43 -1.411900 1 Zn dxy 55 -1.354672 1 Zn dxy
180 0.304592 3 S py 143 -0.298958 2 S py
Vector 113 Occ=0.000000D+00 E= 2.165253D+00
MO Center= 6.0D-02, 1.6D-01, 1.8D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.782311 1 Zn dxz 32 -4.057097 1 Zn dxz
50 2.720977 1 Zn dxz 112 1.530022 1 Zn gxyyz
114 1.531699 1 Zn gxzzz 107 1.521315 1 Zn gxxxz
44 -1.403598 1 Zn dxz 56 -1.367457 1 Zn dxz
184 0.320396 3 S dxz 181 0.316413 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.219178D+00
MO Center= -2.6D-02, 1.6D-01, 2.8D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.722135 1 Zn dxx 4 -3.708036 1 Zn s
5 -3.264400 1 Zn s 176 2.424026 3 S px
139 -2.404100 2 S px 162 -2.331798 3 S s
125 -2.215745 2 S s 36 2.151190 1 Zn dxx
35 1.840685 1 Zn dzz 33 1.821643 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.314089D+00
MO Center= 5.8D-02, 1.6D-01, 8.6D-11, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.329881 1 Zn px 162 -2.268117 3 S s
125 2.044529 2 S s 18 1.780530 1 Zn px
85 -1.787788 1 Zn fxzz 83 -1.777815 1 Zn fxyy
176 1.580368 3 S px 139 1.282264 2 S px
188 -1.262866 3 S dxx 161 1.109696 3 S s
Vector 116 Occ=0.000000D+00 E= 2.473856D+00
MO Center= 4.5D-02, 1.6D-01, -1.2D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.429953 3 S s 125 4.166802 2 S s
54 -3.899974 1 Zn dxx 36 2.437699 1 Zn dxx
30 -2.245643 1 Zn dxx 7 -2.231972 1 Zn s
169 1.810840 3 S s 161 -1.535774 3 S s
132 1.376261 2 S s 179 -1.381767 3 S px
Vector 117 Occ=0.000000D+00 E= 3.578163D+00
MO Center= -2.0D-01, 1.6D-01, -2.4D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.508663 2 S s 124 5.469394 2 S s
161 -4.933610 3 S s 162 -4.952923 3 S s
151 -2.559165 2 S dxx 154 -2.512302 2 S dyy
156 -2.512284 2 S dzz 188 2.319743 3 S dxx
191 2.267803 3 S dyy 193 2.263451 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.692103D+00
MO Center= 1.3D-01, 1.6D-01, -1.4D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.732621 3 S s 125 8.159360 2 S s
7 5.769356 1 Zn s 161 5.283959 3 S s
124 4.973993 2 S s 54 -3.926078 1 Zn dxx
188 -3.279921 3 S dxx 191 -3.116870 3 S dyy
193 -3.112407 3 S dzz 151 -3.091506 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.736657D+00
MO Center= 1.7D-02, 1.6D-01, 2.1D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.465420 1 Zn fxxy 76 1.413140 1 Zn fyyy
78 1.408540 1 Zn fyzz 13 -1.218686 1 Zn py
86 -0.937086 1 Zn fyyy 88 -0.935170 1 Zn fyzz
81 -0.923830 1 Zn fxxy 16 0.543856 1 Zn py
25 -0.510104 1 Zn py 22 -0.398870 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.739803D+00
MO Center= 1.7D-02, 1.6D-01, -1.9D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.465081 1 Zn fxxz 77 1.414889 1 Zn fyyz
79 1.410284 1 Zn fzzz 14 -1.217803 1 Zn pz
87 -0.938403 1 Zn fyyz 89 -0.936478 1 Zn fzzz
82 -0.925048 1 Zn fxxz 17 0.544333 1 Zn pz
26 -0.510015 1 Zn pz 23 -0.398275 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940639D+00
MO Center= 5.9D-02, 1.6D-01, 1.7D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.359217 1 Zn px 132 1.692874 2 S s
162 -1.646976 3 S s 169 -1.640465 3 S s
161 -1.589438 3 S s 73 -1.519746 1 Zn fxyy
75 -1.511319 1 Zn fxzz 70 -1.240841 1 Zn fxxx
124 1.240260 2 S s 125 1.241459 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192769D+00
MO Center= 9.6D-03, 1.6D-01, -6.9D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.477010 1 Zn s 3 14.641483 1 Zn s
48 11.370418 1 Zn dxx 51 11.008902 1 Zn dyy
53 11.008649 1 Zn dzz 6 -10.599912 1 Zn s
5 9.306482 1 Zn s 7 -6.327166 1 Zn s
54 6.209688 1 Zn dxx 57 6.139234 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665318D+00
MO Center= 1.7D-02, 1.6D-01, 1.4D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836240 1 Zn fyyz 87 -1.564347 1 Zn fyyz
79 -0.943941 1 Zn fzzz 89 0.525015 1 Zn fzzz
67 0.158602 1 Zn fyyz 69 -0.052947 1 Zn fzzz
20 -0.038669 1 Zn pz 17 0.034102 1 Zn pz
74 0.025479 1 Zn fxyz
Vector 124 Occ=0.000000D+00 E= 4.665318D+00
MO Center= 1.7D-02, 1.6D-01, 1.4D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.834641 1 Zn fyzz 88 -1.563108 1 Zn fyzz
76 -0.945540 1 Zn fyyy 86 0.526254 1 Zn fyyy
68 0.158626 1 Zn fyzz 66 -0.052924 1 Zn fyyy
19 -0.038839 1 Zn py 16 0.034696 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.675356D+00
MO Center= 1.7D-02, 1.6D-01, 9.3D-12, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635296 1 Zn fxyz 84 -2.583007 1 Zn fxyz
64 0.259641 1 Zn fxyz 192 0.083093 3 S dyz
155 -0.074359 2 S dyz 186 -0.044168 3 S dyz
149 0.040888 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675366D+00
MO Center= 1.7D-02, 1.6D-01, 2.9D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.319652 1 Zn fxyy 75 -2.315618 1 Zn fxzz
83 -1.295582 1 Zn fxyy 85 1.287434 1 Zn fxzz
63 0.129852 1 Zn fxyy 65 -0.129788 1 Zn fxzz
191 0.044114 3 S dyy 193 -0.038993 3 S dzz
154 -0.038505 2 S dyy 156 0.035867 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790551D+00
MO Center= 1.8D-02, 1.6D-01, -5.5D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.968962 1 Zn fxxy 81 -1.802114 1 Zn fxxy
78 -0.770054 1 Zn fyzz 76 -0.758235 1 Zn fyyy
88 0.561569 1 Zn fyzz 86 0.555004 1 Zn fyyy
189 -0.278525 3 S dxy 152 0.256464 2 S dxy
61 0.169466 1 Zn fxxy 177 0.140716 3 S py
Vector 128 Occ=0.000000D+00 E= 4.793585D+00
MO Center= 1.9D-02, 1.6D-01, 5.5D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.969116 1 Zn fxxz 82 -1.803279 1 Zn fxxz
79 -0.764108 1 Zn fzzz 77 -0.752651 1 Zn fyyz
89 0.558749 1 Zn fzzz 87 0.552387 1 Zn fyyz
190 -0.279920 3 S dxz 153 0.256350 2 S dxz
62 0.169524 1 Zn fxxz 178 0.141851 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092470D+00
MO Center= 1.6D-02, 1.6D-01, -1.7D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.977696 1 Zn fxyy 85 1.985085 1 Zn fxzz
75 -1.717846 1 Zn fxzz 73 -1.704997 1 Zn fxyy
70 1.469982 1 Zn fxxx 15 -1.189953 1 Zn px
24 1.181323 1 Zn px 169 -1.079209 3 S s
162 1.067895 3 S s 132 0.912685 2 S s
Vector 130 Occ=0.000000D+00 E= 5.992984D+00
MO Center= 1.7D-02, 1.6D-01, -2.6D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.289767 1 Zn dyz 40 -3.932305 1 Zn dyz
109 -3.377520 1 Zn gxxyz 116 -3.392699 1 Zn gyyyz
118 -3.388724 1 Zn gyzzz 46 1.671720 1 Zn dyz
52 -1.348069 1 Zn dyz 58 0.400146 1 Zn dyz
94 -0.064924 1 Zn gxxyz 103 -0.062748 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.992995D+00
MO Center= 1.7D-02, 1.6D-01, -9.0D-12, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.650314 1 Zn dyy 35 -2.639443 1 Zn dzz
39 -1.978169 1 Zn dyy 41 1.954136 1 Zn dzz
115 -1.704819 1 Zn gyyyy 108 -1.694386 1 Zn gxxyy
110 1.683100 1 Zn gxxzz 119 1.685879 1 Zn gzzzz
45 0.843790 1 Zn dyy 47 -0.827926 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051123D+00
MO Center= 1.6D-02, 1.6D-01, -2.4D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519220 1 Zn dxy 37 -4.160906 1 Zn dxy
111 -3.509180 1 Zn gxyyy 113 -3.504053 1 Zn gxyzz
106 -3.414448 1 Zn gxxxy 43 1.752814 1 Zn dxy
49 -1.619985 1 Zn dxy 55 0.663241 1 Zn dxy
180 -0.110822 3 S py 143 0.108563 2 S py
Vector 133 Occ=0.000000D+00 E= 6.054340D+00
MO Center= 1.6D-02, 1.6D-01, 2.4D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.520386 1 Zn dxz 38 -4.162074 1 Zn dxz
112 -3.511398 1 Zn gxyyz 114 -3.506266 1 Zn gxzzz
107 -3.415633 1 Zn gxxxz 44 1.753279 1 Zn dxz
50 -1.620745 1 Zn dxz 56 0.663483 1 Zn dxz
181 -0.110812 3 S pz 144 0.108668 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213406D+00
MO Center= 1.9D-02, 1.6D-01, -1.2D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.596119 1 Zn dxx 36 -2.869656 1 Zn dxx
54 2.280887 1 Zn dxx 162 -2.188019 3 S s
105 -2.104761 1 Zn gxxxx 117 2.107141 1 Zn gyyzz
125 -1.907091 2 S s 35 -1.806428 1 Zn dzz
33 -1.787471 1 Zn dyy 48 -1.519442 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082400D+00
MO Center= 1.7D-02, 1.6D-01, -1.2D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.910277 1 Zn gyyzz 115 -0.851783 1 Zn gyyyy
102 -0.713384 1 Zn gyyzz 119 -0.693490 1 Zn gzzzz
108 0.551042 1 Zn gxxyy 4 -0.460816 1 Zn s
110 -0.414997 1 Zn gxxzz 48 -0.170491 1 Zn dxx
51 -0.166857 1 Zn dyy 53 -0.167506 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082425D+00
MO Center= 1.7D-02, 1.6D-01, -1.4D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.387071 1 Zn gyyyz 118 -3.067580 1 Zn gyzzz
109 -0.974913 1 Zn gxxyz 101 -0.521610 1 Zn gyyyz
103 0.471460 1 Zn gyzzz 94 0.149592 1 Zn gxxyz
112 0.054361 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084417D+00
MO Center= 1.7D-02, 1.6D-01, -2.6D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.736089 1 Zn gxyzz 111 -2.454207 1 Zn gxyyy
98 -1.035178 1 Zn gxyzz 96 0.378865 1 Zn gxyyy
106 0.223365 1 Zn gxxxy 108 -0.037045 1 Zn gxxyy
91 -0.033006 1 Zn gxxxy 110 0.030329 1 Zn gxxzz
117 -0.030215 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084425D+00
MO Center= 1.7D-02, 1.6D-01, 1.9D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.027252 1 Zn gxyyz 114 -2.168498 1 Zn gxzzz
97 -1.082324 1 Zn gxyyz 99 0.332558 1 Zn gxzzz
107 -0.186578 1 Zn gxxxz 109 0.067255 1 Zn gxxyz
116 -0.031725 1 Zn gyyyz 92 0.027526 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085043D+00
MO Center= 1.8D-02, 1.6D-01, -1.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.695330 1 Zn gxxyy 110 -3.628699 1 Zn gxxzz
119 0.702969 1 Zn gzzzz 117 -0.659219 1 Zn gyyzz
93 -0.575820 1 Zn gxxyy 95 0.550281 1 Zn gxxzz
115 -0.512074 1 Zn gyyyy 104 -0.111831 1 Zn gzzzz
102 0.095058 1 Zn gyyzz 100 0.076137 1 Zn gyyyy
Vector 140 Occ=0.000000D+00 E= 7.085062D+00
MO Center= 1.8D-02, 1.6D-01, -7.4D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.323682 1 Zn gxxyz 118 -1.644009 1 Zn gyzzz
94 -1.126047 1 Zn gxxyz 116 -0.785971 1 Zn gyyyz
103 0.253944 1 Zn gyzzz 101 0.121974 1 Zn gyyyz
112 -0.077845 1 Zn gxyyz 107 0.032806 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.095812D+00
MO Center= 1.8D-02, 1.6D-01, 7.3D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548162 1 Zn gxxxy 113 -2.963457 1 Zn gxyzz
111 -2.388367 1 Zn gxyyy 91 -0.528814 1 Zn gxxxy
98 0.470502 1 Zn gxyzz 96 0.382096 1 Zn gxyyy
31 -0.145295 1 Zn dxy 37 0.123227 1 Zn dxy
49 0.092328 1 Zn dxy 189 0.083927 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098089D+00
MO Center= 1.8D-02, 1.6D-01, -6.6D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549908 1 Zn gxxxz 114 -2.654502 1 Zn gxzzz
112 -2.174641 1 Zn gxyyz 92 -0.529136 1 Zn gxxxz
99 0.422810 1 Zn gxzzz 97 0.349058 1 Zn gxyyz
32 -0.144506 1 Zn dxz 38 0.122778 1 Zn dxz
50 0.092303 1 Zn dxz 190 0.084300 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178700D+00
MO Center= 1.7D-02, 1.6D-01, 2.6D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.870317 1 Zn gxxzz 108 2.759919 1 Zn gxxyy
105 -1.511373 1 Zn gxxxx 117 -0.979076 1 Zn gyyzz
3 0.745153 1 Zn s 48 -0.668825 1 Zn dxx
4 0.645752 1 Zn s 5 0.645042 1 Zn s
95 -0.608843 1 Zn gxxzz 93 -0.591975 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045232D+00
MO Center= 1.8D-02, 1.6D-01, -3.2D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.384231 1 Zn s 3 27.334450 1 Zn s
6 -24.372142 1 Zn s 48 20.214222 1 Zn dxx
51 19.800363 1 Zn dyy 53 19.799879 1 Zn dzz
108 -17.454346 1 Zn gxxyy 110 -17.455846 1 Zn gxxzz
117 -17.449129 1 Zn gyyzz 39 -11.917560 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.202404D+01
MO Center= -9.0D-01, 1.6D-01, 7.3D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.308346 2 S s 125 3.222097 2 S s
161 -2.827958 3 S s 122 -2.668954 2 S s
145 -2.034896 2 S dxx 148 -2.026031 2 S dyy
150 -2.025688 2 S dzz 159 1.737394 3 S s
162 -1.692878 3 S s 154 -1.507866 2 S dyy
Vector 146 Occ=0.000000D+00 E= 1.208652D+01
MO Center= 8.8D-01, 1.5D-01, 2.7D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.388145 3 S s 161 4.237152 3 S s
125 3.250721 2 S s 124 2.742618 2 S s
159 -2.668908 3 S s 7 2.236837 1 Zn s
182 -2.085390 3 S dxx 185 -2.080213 3 S dyy
187 -2.081727 3 S dzz 122 -1.736863 2 S s
Vector 147 Occ=0.000000D+00 E= 1.542231D+01
MO Center= 1.6D-02, 1.6D-01, 4.0D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.530610 1 Zn gxxyy 115 1.515218 1 Zn gyyyy
119 -1.461563 1 Zn gzzzz 110 -1.445208 1 Zn gxxzz
39 1.354312 1 Zn dyy 41 -1.320316 1 Zn dzz
95 0.935384 1 Zn gxxzz 104 0.927633 1 Zn gzzzz
100 -0.922968 1 Zn gyyyy 93 -0.912267 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542232D+01
MO Center= 1.6D-02, 1.6D-01, 1.1D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.975893 1 Zn gxxyz 116 2.977083 1 Zn gyyyz
118 2.976625 1 Zn gyzzz 40 2.674689 1 Zn dyz
94 -1.847701 1 Zn gxxyz 101 -1.851278 1 Zn gyyyz
103 -1.850013 1 Zn gyzzz 34 -1.482614 1 Zn dyz
52 0.677142 1 Zn dyz 46 0.423854 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546406D+01
MO Center= -1.4D-01, 1.6D-01, 2.6D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.907437 1 Zn py 22 6.742526 1 Zn py
71 -5.485031 1 Zn fxxy 76 -5.467445 1 Zn fyyy
78 -5.466108 1 Zn fyzz 16 4.083826 1 Zn py
81 -3.575665 1 Zn fxxy 86 -3.582451 1 Zn fyyy
88 -3.582995 1 Zn fyzz 19 2.832797 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546613D+01
MO Center= -1.5D-01, 1.6D-01, -2.7D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.253371 1 Zn pz 23 7.037561 1 Zn pz
72 -5.726353 1 Zn fxxz 77 -5.707045 1 Zn fyyz
79 -5.705672 1 Zn fzzz 17 4.262510 1 Zn pz
82 -3.731687 1 Zn fxxz 87 -3.739060 1 Zn fyyz
89 -3.739623 1 Zn fzzz 20 2.956793 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.546768D+01
MO Center= 1.8D-01, 1.6D-01, 2.8D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.082223 1 Zn py 22 10.302621 1 Zn py
71 -8.391175 1 Zn fxxy 76 -8.351774 1 Zn fyyy
78 -8.349409 1 Zn fyzz 16 6.238646 1 Zn py
81 -5.462982 1 Zn fxxy 86 -5.473548 1 Zn fyyy
88 -5.474499 1 Zn fyzz 19 4.327668 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547020D+01
MO Center= 1.8D-01, 1.6D-01, -3.1D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.848197 1 Zn pz 23 10.103100 1 Zn pz
72 -8.230099 1 Zn fxxz 77 -8.190855 1 Zn fyyz
79 -8.188561 1 Zn fzzz 17 6.117762 1 Zn pz
82 -5.356565 1 Zn fxxz 87 -5.367190 1 Zn fyyz
89 -5.368119 1 Zn fzzz 20 4.243887 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556928D+01
MO Center= -3.6D-02, 1.6D-01, -3.9D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.048107 1 Zn px 21 12.067687 1 Zn px
73 -9.965147 1 Zn fxyy 75 -9.949451 1 Zn fxzz
70 -9.664292 1 Zn fxxx 15 7.192637 1 Zn px
80 -6.316802 1 Zn fxxx 83 -6.216109 1 Zn fxyy
85 -6.222568 1 Zn fxzz 18 4.890278 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558495D+01
MO Center= 4.3D-02, 1.6D-01, -3.2D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.239256 1 Zn gyyzz 48 -1.621418 1 Zn dxx
119 1.626897 1 Zn gzzzz 115 1.612477 1 Zn gyyyy
6 1.543184 1 Zn s 12 1.401213 1 Zn px
36 -1.390065 1 Zn dxx 41 1.382790 1 Zn dzz
39 1.369962 1 Zn dyy 35 -1.274757 1 Zn dzz
Vector 155 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.609982 1 Zn fyyz 77 -1.490490 1 Zn fyyz
69 -0.866787 1 Zn fzzz 87 0.623618 1 Zn fyyz
79 0.512835 1 Zn fzzz 89 -0.197368 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, -1.5D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.605123 1 Zn fyzz 78 -1.514936 1 Zn fyzz
66 -0.871645 1 Zn fyyy 88 0.605465 1 Zn fyzz
76 0.488388 1 Zn fyyy 86 -0.215520 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.8D-02, 1.6D-01, -3.2D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.137969 1 Zn fxyy 65 -2.120470 1 Zn fxzz
75 1.299886 1 Zn fxzz 73 -1.158974 1 Zn fxyy
83 0.557722 1 Zn fxyy 85 -0.457216 1 Zn fxzz
12 -0.106734 1 Zn px 21 -0.090455 1 Zn px
70 0.076061 1 Zn fxxx 15 -0.056112 1 Zn px
Vector 158 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.8D-02, 1.6D-01, -1.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258585 1 Zn fxyz 74 -2.458942 1 Zn fxyz
84 1.014971 1 Zn fxyz 192 -0.026409 3 S dyz
Vector 159 Occ=0.000000D+00 E= 1.564530D+01
MO Center= 4.3D-02, 1.6D-01, -1.9D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.712467 1 Zn gxxyy 110 7.727907 1 Zn gxxzz
117 7.272223 1 Zn gyyzz 6 7.119329 1 Zn s
4 -4.771076 1 Zn s 30 -4.107333 1 Zn dxx
105 4.089031 1 Zn gxxxx 33 -3.791836 1 Zn dyy
35 -3.800096 1 Zn dzz 51 -3.700794 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566906D+01
MO Center= 1.6D-02, 1.6D-01, 6.7D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.707015 1 Zn fxxy 71 -1.357867 1 Zn fxxy
81 0.867039 1 Zn fxxy 68 -0.668211 1 Zn fyzz
66 -0.659303 1 Zn fyyy 78 0.649193 1 Zn fyzz
76 0.644017 1 Zn fyyy 13 -0.337044 1 Zn py
22 -0.308744 1 Zn py 16 -0.155363 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.567114D+01
MO Center= 1.6D-02, 1.6D-01, -6.6D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707656 1 Zn fxxz 72 -1.348272 1 Zn fxxz
82 0.873661 1 Zn fxxz 69 -0.663171 1 Zn fzzz
67 -0.654633 1 Zn fyyz 79 0.656389 1 Zn fzzz
77 0.651429 1 Zn fyyz 14 -0.351171 1 Zn pz
23 -0.320830 1 Zn pz 17 -0.162725 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.584040D+01
MO Center= 1.8D-02, 1.6D-01, 2.8D-12, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.998405 1 Zn px 70 -2.689898 1 Zn fxxx
21 2.342935 1 Zn px 83 -2.046070 1 Zn fxyy
85 -2.050575 1 Zn fxzz 15 1.889054 1 Zn px
65 -1.734105 1 Zn fxzz 63 -1.715447 1 Zn fxyy
18 1.294274 1 Zn px 60 0.989254 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.703159D+01
MO Center= -1.0D+00, 1.6D-01, -1.2D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.172596 2 S py 127 -1.031919 2 S py
137 -0.810842 2 S py 167 -0.720927 3 S py
164 0.634793 3 S py 140 0.501632 2 S py
174 0.495641 3 S py 143 -0.343498 2 S py
177 -0.302737 3 S py 134 0.198269 2 S py
Vector 164 Occ=0.000000D+00 E= 1.703516D+01
MO Center= -1.8D+00, 1.7D-01, 8.6D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.310330 2 S pz 128 -1.152654 2 S pz
138 -0.907329 2 S pz 141 0.563960 2 S pz
168 -0.422726 3 S pz 144 -0.392579 2 S pz
165 0.372655 3 S pz 175 0.288557 3 S pz
135 0.235508 2 S pz 178 -0.171824 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.705708D+01
MO Center= 9.9D-01, 1.5D-01, 4.8D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.173830 3 S py 164 -1.031630 3 S py
174 -0.816568 3 S py 130 0.722200 2 S py
127 -0.634369 2 S py 177 0.516979 3 S py
137 -0.505074 2 S py 180 -0.376731 3 S py
140 0.323374 2 S py 171 0.252391 3 S py
Vector 166 Occ=0.000000D+00 E= 1.707400D+01
MO Center= 1.8D+00, 1.5D-01, -2.6D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.311181 3 S pz 165 -1.152538 3 S pz
175 -0.911335 3 S pz 178 0.574015 3 S pz
131 0.424281 2 S pz 181 -0.412281 3 S pz
128 -0.372166 2 S pz 138 -0.298861 2 S pz
172 0.267764 3 S pz 141 0.195491 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.725405D+01
MO Center= -5.0D-01, 1.6D-01, 1.7D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.098119 2 S px 24 1.049214 1 Zn px
169 -1.005146 3 S s 126 0.949706 2 S px
12 -0.890145 1 Zn px 166 -0.870947 3 S px
132 0.859227 2 S s 136 0.849042 2 S px
163 0.754754 3 S px 139 -0.713256 2 S px
Vector 168 Occ=0.000000D+00 E= 1.744252D+01
MO Center= 4.9D-01, 1.6D-01, 9.0D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.562627 3 S s 125 1.438803 2 S s
166 -1.111707 3 S px 54 -0.990066 1 Zn dxx
176 -0.962523 3 S px 163 0.950699 3 S px
173 0.919665 3 S px 129 0.884559 2 S px
139 0.786918 2 S px 126 -0.754902 2 S px
Vector 169 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, -1.2D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.748047 1 Zn gyyzz 117 -3.113121 1 Zn gyyzz
100 -0.988623 1 Zn gyyyy 104 -0.924980 1 Zn gzzzz
115 0.545423 1 Zn gyyyy 119 0.511168 1 Zn gzzzz
93 0.196505 1 Zn gxxyy 95 -0.187467 1 Zn gxxzz
110 0.117361 1 Zn gxxzz 108 -0.091943 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, -1.2D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.894255 1 Zn gyyyz 103 -3.767454 1 Zn gyzzz
116 -2.118995 1 Zn gyyyz 118 2.050748 1 Zn gyzzz
94 -0.382521 1 Zn gxxyz 109 0.208515 1 Zn gxxyz
97 0.055190 1 Zn gxyyz 112 -0.030034 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.935024D+01
MO Center= 1.7D-02, 1.6D-01, -2.0D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.932763 1 Zn gxyzz 113 -4.318295 1 Zn gxyzz
96 -2.892534 1 Zn gxyyy 111 1.573096 1 Zn gxyyy
91 0.249904 1 Zn gxxxy 106 -0.137475 1 Zn gxxxy
93 -0.042267 1 Zn gxxyy 95 0.035589 1 Zn gxxzz
102 -0.035169 1 Zn gyyzz
Vector 172 Occ=0.000000D+00 E= 1.935024D+01
MO Center= 1.7D-02, 1.6D-01, -1.7D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.276688 1 Zn gxyyz 112 -4.503434 1 Zn gxyyz
99 -2.555169 1 Zn gxzzz 114 1.391527 1 Zn gxzzz
92 -0.205173 1 Zn gxxxz 107 0.112911 1 Zn gxxxz
94 0.077025 1 Zn gxxyz 109 -0.041927 1 Zn gxxyz
101 -0.036833 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935145D+01
MO Center= 1.7D-02, 1.6D-01, -1.6D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.412561 1 Zn gxxyy 95 -4.273825 1 Zn gxxzz
108 -2.403258 1 Zn gxxyy 110 2.324769 1 Zn gxxzz
104 0.756873 1 Zn gzzzz 100 -0.689988 1 Zn gyyyy
119 -0.412846 1 Zn gzzzz 115 0.373981 1 Zn gyyyy
102 -0.271935 1 Zn gyyzz 117 0.145567 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935147D+01
MO Center= 1.7D-02, 1.6D-01, -6.0D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.687888 1 Zn gxxyz 109 -4.728845 1 Zn gxxyz
103 -1.615869 1 Zn gyzzz 101 -1.278351 1 Zn gyyyz
118 0.878825 1 Zn gyzzz 116 0.695102 1 Zn gyyyz
97 -0.095126 1 Zn gxyyz 112 0.051768 1 Zn gxyyz
92 0.038885 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935834D+01
MO Center= 1.7D-02, 1.6D-01, 8.6D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.098933 1 Zn gxxxy 98 -3.557660 1 Zn gxyzz
96 -2.897541 1 Zn gxyyy 106 -2.250517 1 Zn gxxxy
113 1.923351 1 Zn gxyzz 111 1.564032 1 Zn gxyyy
93 -0.093704 1 Zn gxxyy 108 0.050834 1 Zn gxxyy
37 -0.037333 1 Zn dxy 189 -0.035090 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.936012D+01
MO Center= 1.7D-02, 1.6D-01, 1.5D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.101757 1 Zn gxxxz 99 -3.200290 1 Zn gxzzz
97 -2.658350 1 Zn gxyyz 107 -2.251981 1 Zn gxxxz
114 1.729025 1 Zn gxzzz 112 1.434020 1 Zn gxyyz
94 -0.078859 1 Zn gxxyz 109 0.043067 1 Zn gxxyz
38 -0.037292 1 Zn dxz 190 -0.035155 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941196D+01
MO Center= 1.7D-02, 1.6D-01, 1.2D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.936807 1 Zn gxxzz 93 3.778764 1 Zn gxxyy
110 -2.205341 1 Zn gxxzz 108 -2.119238 1 Zn gxxyy
90 -1.323942 1 Zn gxxxx 102 -0.990200 1 Zn gyyzz
105 0.755017 1 Zn gxxxx 104 -0.509140 1 Zn gzzzz
48 0.497430 1 Zn dxx 100 -0.482870 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488828D+01
MO Center= 1.7D-02, 1.6D-01, -2.7D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073096 1 Zn py 71 -4.078253 1 Zn fxxy
76 -4.082819 1 Zn fyyy 78 -4.082832 1 Zn fyzz
61 -3.744934 1 Zn fxxy 66 -3.743183 1 Zn fyyy
68 -3.743204 1 Zn fyzz 22 2.948054 1 Zn py
10 1.761049 1 Zn py 16 1.751353 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.489006D+01
MO Center= 1.7D-02, 1.6D-01, 2.7D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073528 1 Zn pz 72 -4.078535 1 Zn fxxz
77 -4.083117 1 Zn fyyz 79 -4.083086 1 Zn fzzz
62 -3.744982 1 Zn fxxz 67 -3.743212 1 Zn fyyz
69 -3.743248 1 Zn fzzz 23 2.948366 1 Zn pz
11 1.761090 1 Zn pz 17 1.751543 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502977D+01
MO Center= 1.7D-02, 1.6D-01, -7.8D-14, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.259876 1 Zn px 70 -4.232862 1 Zn fxxx
73 -4.185425 1 Zn fxyy 75 -4.185411 1 Zn fxzz
60 -3.752612 1 Zn fxxx 63 -3.768024 1 Zn fxyy
65 -3.768068 1 Zn fxzz 21 3.084982 1 Zn px
15 1.865330 1 Zn px 9 1.775689 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134648D+01
MO Center= 1.7D-02, 1.6D-01, 2.4D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.347290 1 Zn dyy 47 -11.243470 1 Zn dzz
33 -8.634494 1 Zn dyy 35 8.549806 1 Zn dzz
95 -7.325696 1 Zn gxxzz 100 7.330959 1 Zn gyyyy
93 7.267297 1 Zn gxxyy 104 -7.262205 1 Zn gzzzz
110 -5.418716 1 Zn gxxzz 115 5.426119 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134649D+01
MO Center= 1.7D-02, 1.6D-01, 2.2D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591443 1 Zn dyz 34 -17.184820 1 Zn dyz
94 14.593434 1 Zn gxxyz 101 14.593591 1 Zn gyyyz
103 14.593620 1 Zn gyzzz 109 10.799004 1 Zn gxxyz
116 10.798889 1 Zn gyyyz 118 10.798866 1 Zn gyzzz
40 -9.562469 1 Zn dyz 52 0.297482 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136529D+01
MO Center= 1.7D-02, 1.6D-01, -3.0D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581889 1 Zn dxy 31 -17.237872 1 Zn dxy
91 14.593010 1 Zn gxxxy 96 14.595904 1 Zn gxyyy
98 14.595914 1 Zn gxyzz 106 10.828412 1 Zn gxxxy
111 10.824431 1 Zn gxyyy 113 10.824419 1 Zn gxyzz
37 -9.515983 1 Zn dxy 49 0.348069 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136705D+01
MO Center= 1.7D-02, 1.6D-01, 3.0D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582553 1 Zn dxz 32 -17.238383 1 Zn dxz
92 14.593442 1 Zn gxxxz 97 14.596354 1 Zn gxyyz
99 14.596365 1 Zn gxzzz 107 10.828725 1 Zn gxxxz
112 10.824733 1 Zn gxyyz 114 10.824721 1 Zn gxzzz
38 -9.516283 1 Zn dxz 50 0.348074 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140571D+01
MO Center= 1.7D-02, 1.6D-01, -5.4D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027280 1 Zn dxx 30 -10.009419 1 Zn dxx
102 -8.470089 1 Zn gyyzz 90 8.406237 1 Zn gxxxx
47 -6.591416 1 Zn dzz 45 -6.415672 1 Zn dyy
117 -6.348125 1 Zn gyyzz 105 6.268054 1 Zn gxxxx
36 -5.434298 1 Zn dxx 35 5.119150 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674084D+01
MO Center= 1.7D-02, 1.6D-01, 3.5D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978285 1 Zn gxxyy 110 27.979933 1 Zn gxxzz
117 27.973011 1 Zn gyyzz 30 -21.148978 1 Zn dxx
33 -21.147680 1 Zn dyy 35 -21.150287 1 Zn dzz
93 20.627848 1 Zn gxxyy 95 20.630051 1 Zn gxxzz
102 20.624332 1 Zn gyyzz 6 17.223762 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430590D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955796 1 Zn s 30 -26.473078 1 Zn dxx
33 -26.403903 1 Zn dyy 35 -26.403829 1 Zn dzz
108 25.679044 1 Zn gxxyy 110 25.678999 1 Zn gxxzz
117 25.651737 1 Zn gyyzz 3 20.813599 1 Zn s
6 20.206993 1 Zn s 5 -15.779061 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942705D+02
MO Center= -1.2D+00, 1.6D-01, 1.9D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.712705 2 S s 122 -1.526531 2 S s
120 -1.364871 2 S s 124 1.027692 2 S s
158 -0.931183 3 S s 159 0.829177 3 S s
125 0.809478 2 S s 123 0.752921 2 S s
157 0.742181 3 S s 161 -0.567255 3 S s
Vector 189 Occ=0.000000D+00 E= 1.943398D+02
MO Center= 1.2D+00, 1.5D-01, -3.1D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.713123 3 S s 159 -1.528820 3 S s
157 -1.364967 3 S s 162 1.051943 3 S s
161 1.013104 3 S s 121 0.931781 2 S s
122 -0.832307 2 S s 120 -0.742304 2 S s
160 0.740975 3 S s 125 0.697530 2 S s
Line search:
step= 1.00 grad=-4.8D-07 hess= 2.6D-07 energy= -2575.577855 mode=accept
new step= 1.00 predicted energy= -2575.577855
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Zn 30.0000 0.01699354 0.15832291 0.00000000
2 S 16.0000 -2.21604646 0.16774343 0.00000000
3 S 16.0000 2.19905292 0.14812720 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 260.8352977849
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4495838445 18.5261508800 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.54D-06 2.51D-06 2.51D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5778545142 7.44D-05 2.27D-05 67161.4
Total DFT energy = -2575.577854514244
One electron energy = -4088.048834538652
Coulomb energy = 1373.917678782540
Exchange-Corr. energy = -122.281996543048
Nuclear repulsion energy = 260.835297784916
Numeric. integr. density = 60.999999956577
Total iterative time = 13.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475182D+02
MO Center= 1.7D-02, 1.6D-01, -4.6D-16, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914749D+01
MO Center= -2.2D+00, 1.7D-01, 7.1D-15, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654166 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910383D+01
MO Center= 2.2D+00, 1.5D-01, 4.7D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654161 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246622D+01
MO Center= 1.7D-02, 1.6D-01, -3.0D-13, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986446 1 Zn s 3 -0.045041 1 Zn s
4 0.033503 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744369D+01
MO Center= 1.7D-02, 1.6D-01, -3.9D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998883 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744350D+01
MO Center= 1.7D-02, 1.6D-01, 3.9D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998892 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744202D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-14, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998860 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.227757D+00
MO Center= -2.2D+00, 1.7D-01, -4.9D-13, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588993 2 S s 122 0.522344 2 S s
121 -0.320713 2 S s 120 -0.119651 2 S s
124 0.026782 2 S s
Vector 9 Occ=1.000000D+00 E=-8.185323D+00
MO Center= 2.2D+00, 1.5D-01, 9.4D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590234 3 S s 159 0.521365 3 S s
158 -0.320583 3 S s 157 -0.119614 3 S s
161 0.026773 3 S s
Vector 10 Occ=1.000000D+00 E=-6.196600D+00
MO Center= -2.2D+00, 1.7D-01, 5.3D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.706900 2 S py 127 0.378460 2 S py
137 0.059699 2 S py
Vector 11 Occ=1.000000D+00 E=-6.190104D+00
MO Center= -2.2D+00, 1.7D-01, -2.2D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707053 2 S pz 128 0.378568 2 S pz
138 0.059196 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.182702D+00
MO Center= -2.2D+00, 1.7D-01, 1.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707029 2 S px 126 0.378464 2 S px
136 0.060146 2 S px
Vector 13 Occ=1.000000D+00 E=-6.145847D+00
MO Center= 2.2D+00, 1.5D-01, -9.2D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707386 3 S pz 165 0.378399 3 S pz
175 0.058861 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.143839D+00
MO Center= 2.2D+00, 1.5D-01, 8.8D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707211 3 S px 163 0.378177 3 S px
173 0.060480 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141831D+00
MO Center= 2.2D+00, 1.5D-01, -8.5D-13, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707911 3 S py 164 0.377514 3 S py
174 0.059433 3 S py
Vector 16 Occ=1.000000D+00 E=-5.099879D+00
MO Center= 1.6D-02, 1.6D-01, 5.0D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622059 1 Zn s 4 0.315081 1 Zn s
5 -0.146020 1 Zn s 30 0.145887 1 Zn dxx
33 0.145996 1 Zn dyy 35 0.145762 1 Zn dzz
6 0.087488 1 Zn s 48 0.069405 1 Zn dxx
51 0.069111 1 Zn dyy 53 0.069113 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.491291D+00
MO Center= 1.7D-02, 1.6D-01, -5.0D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984764 1 Zn py 19 -0.026559 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.490552D+00
MO Center= 1.7D-02, 1.6D-01, 4.6D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984897 1 Zn pz 20 -0.026607 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.488930D+00
MO Center= 1.7D-02, 1.6D-01, 5.1D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985633 1 Zn px 18 -0.028103 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.707667D-01
MO Center= -2.0D+00, 1.7D-01, 3.2D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714344 2 S s 123 -0.361422 2 S s
125 0.277055 2 S s 122 -0.220543 2 S s
30 0.136434 1 Zn dxx 121 0.102395 2 S s
154 0.063872 2 S dyy 33 -0.061164 1 Zn dyy
35 -0.061453 1 Zn dzz 139 0.056234 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947286D-01
MO Center= 1.8D+00, 1.5D-01, 2.2D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658229 3 S s 160 -0.341201 3 S s
162 0.296665 3 S s 159 -0.214080 3 S s
30 0.209538 1 Zn dxx 33 -0.101395 1 Zn dyy
124 -0.100784 2 S s 158 0.098785 3 S s
35 -0.098129 1 Zn dzz 188 0.069261 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715683D-01
MO Center= 1.2D-02, 1.6D-01, -6.7D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631389 1 Zn dxz 50 0.221752 1 Zn dxz
141 -0.042657 2 S pz 178 0.034306 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708262D-01
MO Center= 6.0D-03, 1.6D-01, 6.8D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631336 1 Zn dxy 49 0.224344 1 Zn dxy
140 -0.047884 2 S py 43 0.033789 1 Zn dxy
177 0.025422 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689522D-01
MO Center= 1.9D-02, 1.6D-01, -2.9D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884752 1 Zn dyy 35 -0.758531 1 Zn dzz
30 -0.120217 1 Zn dxx 51 0.111255 1 Zn dyy
53 -0.091267 1 Zn dzz 161 0.028218 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688588D-01
MO Center= 1.7D-02, 1.6D-01, -8.5D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658891 1 Zn dyz 52 0.204351 1 Zn dyz
46 0.035394 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641174D-01
MO Center= 1.0D-01, 1.6D-01, 1.3D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872926 1 Zn dxx 35 -0.565841 1 Zn dzz
33 -0.339042 1 Zn dyy 161 -0.197490 3 S s
124 -0.124003 2 S s 48 0.103820 1 Zn dxx
160 0.096392 3 S s 53 -0.084956 1 Zn dzz
139 0.082630 2 S px 159 0.062285 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842213D-01
MO Center= -1.2D+00, 1.6D-01, -5.8D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437644 2 S px 4 -0.337289 1 Zn s
136 0.217258 2 S px 125 -0.193374 2 S s
3 -0.164015 1 Zn s 35 0.162344 1 Zn dzz
33 0.153415 1 Zn dyy 129 -0.150961 2 S px
176 -0.144963 3 S px 162 -0.141914 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616373D-01
MO Center= -2.1D+00, 1.7D-01, 1.3D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631320 2 S py 137 0.304804 2 S py
143 0.249462 2 S py 130 -0.207473 2 S py
31 0.194417 1 Zn dxy 127 -0.109012 2 S py
134 -0.076908 2 S py 152 0.056016 2 S dxy
16 0.036982 1 Zn py 19 0.033699 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461520D-01
MO Center= -2.1D+00, 1.7D-01, -6.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620496 2 S pz 138 0.301332 2 S pz
144 0.259746 2 S pz 131 -0.204764 2 S pz
32 0.169469 1 Zn dxz 128 -0.107766 2 S pz
135 -0.079258 2 S pz 178 0.060586 3 S pz
153 0.053906 2 S dxz 181 0.042900 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.310050D-01
MO Center= 1.1D+00, 1.5D-01, -1.2D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454189 3 S px 139 0.288758 2 S px
173 0.234931 3 S px 179 0.171725 3 S px
166 -0.161501 3 S px 162 0.143723 3 S s
4 0.141987 1 Zn s 136 0.141262 2 S px
161 0.132485 3 S s 15 -0.116260 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900500D-01
MO Center= 2.0D+00, 1.5D-01, -6.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595669 3 S pz 175 0.291744 3 S pz
181 0.285730 3 S pz 32 -0.204536 1 Zn dxz
168 -0.198786 3 S pz 165 -0.105006 3 S pz
141 -0.083443 2 S pz 172 -0.079318 3 S pz
17 0.051728 1 Zn pz 190 -0.048461 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926668D-01
MO Center= 2.0D+00, 1.5D-01, 8.0D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556163 3 S py 180 0.331244 3 S py
174 0.268431 3 S py 167 -0.187037 3 S py
31 -0.178040 1 Zn dxy 164 -0.099198 3 S py
16 0.083331 1 Zn py 171 -0.083179 3 S py
19 0.073110 1 Zn py 140 -0.050930 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626888D-01
MO Center= -5.3D-02, 1.6D-01, 1.6D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474375 1 Zn s 139 0.322895 2 S px
176 -0.322943 3 S px 7 -0.320194 1 Zn s
30 -0.279268 1 Zn dxx 124 0.227865 2 S s
142 0.227229 2 S px 179 -0.207321 3 S px
161 0.192309 3 S s 173 -0.157978 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108382D-01
MO Center= -2.3D-02, 1.6D-01, 4.2D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585963 1 Zn pz 17 0.392205 1 Zn pz
20 0.329386 1 Zn pz 178 -0.191863 3 S pz
141 -0.178350 2 S pz 144 -0.162247 2 S pz
181 -0.161568 3 S pz 153 0.160595 2 S dxz
190 -0.130418 3 S dxz 175 -0.091177 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106420D-01
MO Center= 9.7D-03, 1.6D-01, -4.2D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587527 1 Zn py 16 0.391325 1 Zn py
19 0.327762 1 Zn py 177 -0.221586 3 S py
180 -0.193293 3 S py 140 -0.177501 2 S py
152 0.169517 2 S dxy 143 -0.167124 2 S py
189 -0.112674 3 S dxy 174 -0.103472 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293546D-01
MO Center= -1.4D+00, 1.6D-01, 1.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.397218 2 S s 7 -1.084369 1 Zn s
8 0.799308 1 Zn s 4 0.599547 1 Zn s
133 0.411357 2 S px 169 0.379322 3 S s
142 0.347207 2 S px 5 0.252416 1 Zn s
24 0.220682 1 Zn px 124 -0.213050 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169984D-01
MO Center= 9.0D-01, 1.5D-01, -2.4D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545840 1 Zn px 169 0.500192 3 S s
8 0.405173 1 Zn s 162 -0.370392 3 S s
24 0.323571 1 Zn px 7 -0.274752 1 Zn s
161 -0.230305 3 S s 4 0.222517 1 Zn s
125 0.221905 2 S s 124 0.217308 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021319D-02
MO Center= -8.2D-01, 1.6D-01, 5.3D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785655 1 Zn py 134 0.514863 2 S py
25 -0.319659 1 Zn py 16 -0.188252 1 Zn py
152 -0.165960 2 S dxy 19 -0.155732 1 Zn py
171 0.150283 3 S py 140 -0.121324 2 S py
55 0.103048 1 Zn dxy 189 0.083248 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.964915D-02
MO Center= -6.2D-01, 1.6D-01, -5.6D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804432 1 Zn pz 135 0.474831 2 S pz
26 -0.339395 1 Zn pz 17 -0.186461 1 Zn pz
172 0.185950 3 S pz 20 -0.154428 1 Zn pz
153 -0.150862 2 S dxz 141 -0.114627 2 S pz
190 0.098619 3 S dxz 178 -0.071508 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240676D-02
MO Center= -1.3D+00, 1.6D-01, -2.7D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675544 2 S px 132 1.467039 2 S s
169 -1.354398 3 S s 24 1.169575 1 Zn px
7 0.568305 1 Zn s 8 -0.513955 1 Zn s
179 0.488332 3 S px 59 -0.402596 1 Zn dzz
170 -0.388897 3 S px 57 -0.345329 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935321D-02
MO Center= 2.4D-01, 1.6D-01, -5.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230834 2 S pz 172 -1.005964 3 S pz
144 -0.307685 2 S pz 181 0.285485 3 S pz
29 -0.266834 1 Zn pz 56 0.194687 1 Zn dxz
141 -0.149992 2 S pz 178 0.144383 3 S pz
153 -0.093364 2 S dxz 138 -0.086216 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849783D-02
MO Center= 2.5D-01, 1.6D-01, 1.1D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274764 2 S py 171 -0.937322 3 S py
28 -0.381442 1 Zn py 143 -0.303006 2 S py
180 0.298213 3 S py 55 0.200677 1 Zn dxy
140 -0.149095 2 S py 177 0.147967 3 S py
152 -0.103124 2 S dxy 137 -0.086903 2 S py
Vector 43 Occ=0.000000D+00 E=-5.648108D-02
MO Center= 1.5D+00, 1.5D-01, -5.6D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.285772 2 S s 169 -4.806585 3 S s
24 4.199223 1 Zn px 170 2.531572 3 S px
133 1.767153 2 S px 142 0.798922 2 S px
27 0.558028 1 Zn px 8 -0.396094 1 Zn s
15 0.370630 1 Zn px 125 0.304914 2 S s
Vector 44 Occ=0.000000D+00 E=-4.261182D-02
MO Center= -1.1D-01, 1.6D-01, 3.9D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663972 1 Zn dyz 155 0.363866 2 S dyz
192 0.203379 3 S dyz 52 -0.166803 1 Zn dyz
40 -0.145954 1 Zn dyz 34 -0.115978 1 Zn dyz
149 0.088284 2 S dyz 116 -0.053950 1 Zn gyyyz
118 -0.053996 1 Zn gyzzz 186 0.053664 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208532D-02
MO Center= -1.3D-01, 1.6D-01, 5.3D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854491 1 Zn dyy 59 -0.799168 1 Zn dzz
132 -0.746863 2 S s 169 0.538446 3 S s
24 -0.485402 1 Zn px 133 -0.310175 2 S px
170 -0.255507 3 S px 156 -0.186587 2 S dzz
154 0.175454 2 S dyy 27 -0.101556 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475235D-02
MO Center= -6.3D-01, 1.6D-01, -1.6D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.404858 1 Zn s 8 -3.547474 1 Zn s
169 1.850146 3 S s 54 -1.608597 1 Zn dxx
59 -1.144657 1 Zn dzz 57 -1.120952 1 Zn dyy
133 -0.976710 2 S px 132 0.921579 2 S s
142 0.735481 2 S px 179 -0.724303 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138360D-02
MO Center= 6.0D-01, 1.6D-01, -3.3D-08, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.399535 3 S s 27 2.327320 1 Zn px
132 2.111840 2 S s 7 -1.263291 1 Zn s
125 -1.038223 2 S s 162 0.716060 3 S s
170 -0.687903 3 S px 8 0.669582 1 Zn s
54 0.434988 1 Zn dxx 179 0.356193 3 S px
Vector 48 Occ=0.000000D+00 E=-2.002053D-02
MO Center= 2.4D-01, 1.6D-01, 2.3D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961683 3 S pz 29 -1.630298 1 Zn pz
135 1.557379 2 S pz 181 -0.642205 3 S pz
26 -0.515209 1 Zn pz 144 -0.305306 2 S pz
56 0.206363 1 Zn dxz 153 -0.165813 2 S dxz
178 -0.126851 3 S pz 141 -0.096663 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894525D-02
MO Center= 3.7D-01, 1.5D-01, -1.9D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054936 3 S py 28 -1.610362 1 Zn py
134 1.449313 2 S py 180 -0.741042 3 S py
25 -0.501767 1 Zn py 55 0.278881 1 Zn dxy
143 -0.236995 2 S py 152 -0.185708 2 S dxy
177 -0.143159 3 S py 174 -0.092529 3 S py
Vector 50 Occ=0.000000D+00 E=-1.937903D-03
MO Center= 6.0D-02, 1.6D-01, 8.4D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.260140 1 Zn dxy 143 0.850048 2 S py
180 -0.797098 3 S py 134 -0.586571 2 S py
152 -0.481068 2 S dxy 189 -0.323826 3 S dxy
25 0.260492 1 Zn py 31 -0.196405 1 Zn dxy
28 0.175597 1 Zn py 146 -0.154591 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.619282D-03
MO Center= 4.3D-02, 1.6D-01, -8.2D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267787 1 Zn dxz 144 0.846718 2 S pz
181 -0.814920 3 S pz 135 -0.490016 2 S pz
153 -0.457042 2 S dxz 190 -0.368476 3 S dxz
32 -0.195701 1 Zn dxz 147 -0.149479 2 S dxz
29 0.136855 1 Zn pz 26 0.134061 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163618D-02
MO Center= -8.7D-02, 1.6D-01, 4.4D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.406627 1 Zn s 169 -9.898375 3 S s
132 -7.163115 2 S s 170 3.923653 3 S px
133 -3.794465 2 S px 8 -1.682553 1 Zn s
24 1.072314 1 Zn px 57 -1.007238 1 Zn dyy
59 -0.987770 1 Zn dzz 179 0.688491 3 S px
Vector 53 Occ=0.000000D+00 E= 3.517525D-02
MO Center= 3.1D-01, 1.6D-01, 1.7D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.334580 2 S s 24 5.117809 1 Zn px
7 -4.076240 1 Zn s 169 -3.866401 3 S s
142 1.872198 2 S px 179 1.698887 3 S px
27 1.463016 1 Zn px 125 1.094820 2 S s
170 -1.067828 3 S px 15 0.987656 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674761D-02
MO Center= 1.6D-02, 1.6D-01, -1.7D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677945 1 Zn py 16 -0.911381 1 Zn py
171 -0.753969 3 S py 19 -0.742716 1 Zn py
134 -0.665515 2 S py 28 -0.614418 1 Zn py
13 -0.304387 1 Zn py 88 0.278235 1 Zn fyzz
86 0.275599 1 Zn fyyy 81 0.236056 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.821383D-02
MO Center= 2.4D-02, 1.6D-01, 1.4D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684484 1 Zn pz 17 -0.910113 1 Zn pz
20 -0.741637 1 Zn pz 172 -0.741775 3 S pz
135 -0.689420 2 S pz 29 -0.603874 1 Zn pz
14 -0.304253 1 Zn pz 89 0.278257 1 Zn fzzz
87 0.275689 1 Zn fyyz 82 0.235578 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.411821D-02
MO Center= -1.7D+00, 1.7D-01, 1.4D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.283686 1 Zn px 132 14.271025 2 S s
169 -14.285983 3 S s 133 5.593404 2 S px
170 4.268945 3 S px 7 2.175993 1 Zn s
162 -1.328607 3 S s 179 1.243242 3 S px
59 -1.035665 1 Zn dzz 57 -1.000654 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864192D-02
MO Center= 1.8D+00, 1.5D-01, -2.6D-11, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.978586 3 S s 24 6.790421 1 Zn px
132 5.715838 2 S s 170 3.890394 3 S px
7 -2.996692 1 Zn s 162 2.446424 3 S s
125 2.349858 2 S s 57 2.280581 1 Zn dyy
59 2.284201 1 Zn dzz 142 2.104034 2 S px
Vector 58 Occ=0.000000D+00 E= 1.342968D-01
MO Center= -1.6D+00, 1.7D-01, -1.9D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451774 2 S dyz 58 -0.495796 1 Zn dyz
192 -0.438963 3 S dyz 149 0.332735 2 S dyz
84 -0.126799 1 Zn fxyz 186 -0.093442 3 S dyz
52 0.039686 1 Zn dyz 40 0.036345 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.349029D-01
MO Center= -1.7D+00, 1.7D-01, 5.9D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744907 2 S dyy 156 -0.708245 2 S dzz
7 0.539602 1 Zn s 57 -0.418002 1 Zn dyy
142 -0.255028 2 S px 169 -0.244042 3 S s
162 -0.234484 3 S s 193 0.228067 3 S dzz
179 0.220549 3 S px 4 -0.201151 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587688D-01
MO Center= -1.8D+00, 1.6D-01, -4.5D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758389 2 S py 134 -2.449978 2 S py
140 -0.815888 2 S py 180 -0.811440 3 S py
28 0.482560 1 Zn py 171 0.394732 3 S py
152 -0.391140 2 S dxy 177 0.332577 3 S py
49 0.147844 1 Zn dxy 25 0.132300 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619194D-01
MO Center= -1.4D+00, 1.6D-01, 4.3D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.640846 2 S pz 135 -2.268945 2 S pz
181 -1.201619 3 S pz 141 -0.791476 2 S pz
172 0.758561 3 S pz 178 0.421328 3 S pz
29 0.356284 1 Zn pz 153 -0.332944 2 S dxz
50 0.149461 1 Zn dxz 138 -0.124695 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755332D-01
MO Center= -4.4D-01, 1.6D-01, 2.6D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.616785 1 Zn s 54 -7.933437 1 Zn dxx
57 -3.917862 1 Zn dyy 59 -3.902335 1 Zn dzz
142 3.704663 2 S px 179 -3.157214 3 S px
8 -3.042841 1 Zn s 162 3.046106 3 S s
125 2.574962 2 S s 132 2.390707 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924525D-01
MO Center= 1.3D+00, 1.5D-01, -7.7D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575830 3 S pz 172 2.408965 3 S pz
135 1.282458 2 S pz 144 -1.011840 2 S pz
29 -0.852337 1 Zn pz 178 0.729933 3 S pz
190 -0.634386 3 S dxz 153 0.593840 2 S dxz
141 0.275464 2 S pz 56 0.219243 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988980D-01
MO Center= 1.6D+00, 1.5D-01, 4.7D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730383 3 S py 171 -2.443662 3 S py
134 -0.935941 2 S py 177 -0.797565 3 S py
28 0.779727 1 Zn py 189 0.616269 3 S dxy
152 -0.589633 2 S dxy 143 0.574082 2 S py
55 -0.370800 1 Zn dxy 25 0.183163 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234322D-01
MO Center= 1.7D+00, 1.5D-01, 1.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483550 3 S dyz 58 -0.664744 1 Zn dyz
155 0.409380 2 S dyz 186 0.328666 3 S dyz
149 0.101275 2 S dyz 84 0.092718 1 Zn fxyz
52 0.071568 1 Zn dyz 40 0.049254 1 Zn dyz
109 0.025739 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274253D-01
MO Center= 1.8D+00, 1.5D-01, 1.7D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.221038 3 S s 7 -0.938407 1 Zn s
24 -0.937457 1 Zn px 193 -0.755708 3 S dzz
191 0.723176 3 S dyy 132 -0.643674 2 S s
59 0.564494 1 Zn dzz 179 -0.508938 3 S px
142 -0.309353 2 S px 156 -0.195825 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400819D-01
MO Center= 4.3D-01, 1.6D-01, 8.8D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.585739 1 Zn px 169 -14.292379 3 S s
132 12.261538 2 S s 179 4.267090 3 S px
142 3.501725 2 S px 162 -1.851863 3 S s
27 1.677783 1 Zn px 170 1.574225 3 S px
133 1.307291 2 S px 54 0.999193 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.573068D-01
MO Center= -1.7D-01, 1.6D-01, -2.3D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683712 2 S pz 181 1.448469 3 S pz
172 -1.256147 3 S pz 135 -1.247740 2 S pz
153 0.987905 2 S dxz 190 -0.764047 3 S dxz
56 0.484603 1 Zn dxz 17 -0.479503 1 Zn pz
29 0.475263 1 Zn pz 178 -0.455979 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574864D-01
MO Center= -2.5D-01, 1.6D-01, 1.9D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770954 2 S py 180 1.376633 3 S py
134 -1.264065 2 S py 171 -1.260728 3 S py
152 1.029325 2 S dxy 55 0.774934 1 Zn dxy
189 -0.677751 3 S dxy 177 -0.487600 3 S py
28 0.482792 1 Zn py 16 -0.465215 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796542D-01
MO Center= -4.6D-01, 1.6D-01, -6.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.194299 1 Zn s 169 -9.692792 3 S s
125 4.893365 2 S s 24 4.835382 1 Zn px
132 -3.933268 2 S s 170 3.928808 3 S px
57 -2.592828 1 Zn dyy 59 -2.589492 1 Zn dzz
124 -1.660856 2 S s 133 -1.575184 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025165D-01
MO Center= 5.0D-01, 1.6D-01, -1.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.358727 1 Zn px 132 9.020685 2 S s
7 -8.269287 1 Zn s 162 -6.233043 3 S s
125 5.059150 2 S s 133 3.212106 2 S px
169 -2.206246 3 S s 161 1.958817 3 S s
188 1.600172 3 S dxx 57 1.315019 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679707D-01
MO Center= 3.5D-01, 1.6D-01, 7.6D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684624 1 Zn dxz 181 -1.785222 3 S pz
144 1.515108 2 S pz 50 -1.230343 1 Zn dxz
190 1.082505 3 S dxz 153 0.839274 2 S dxz
172 0.597161 3 S pz 32 0.564338 1 Zn dxz
135 -0.453448 2 S pz 38 -0.335474 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711907D-01
MO Center= 5.5D-01, 1.5D-01, -6.9D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624303 1 Zn dxy 180 -1.804639 3 S py
143 1.433310 2 S py 49 -1.250182 1 Zn dxy
189 1.148090 3 S dxy 152 0.746627 2 S dxy
171 0.616184 3 S py 31 0.577293 1 Zn dxy
134 -0.411249 2 S py 37 -0.336565 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.900999D-01
MO Center= -1.5D-01, 1.6D-01, -3.0D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.504088 1 Zn dxx 4 2.559322 1 Zn s
5 2.405419 1 Zn s 169 -2.129144 3 S s
132 -1.788797 2 S s 57 1.670569 1 Zn dyy
59 1.648459 1 Zn dzz 133 -1.258318 2 S px
170 1.237642 3 S px 162 -0.999421 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019513D-01
MO Center= 1.6D-02, 1.6D-01, -1.4D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709822 1 Zn dyz 58 -1.548052 1 Zn dyz
34 -1.363289 1 Zn dyz 40 0.659048 1 Zn dyz
109 0.275760 1 Zn gxxyz 116 0.275373 1 Zn gyyyz
118 0.275000 1 Zn gyzzz 46 -0.218604 1 Zn dyz
103 0.025126 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.020869D-01
MO Center= 1.6D-02, 1.6D-01, 5.0D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.369881 1 Zn dyy 53 -1.339512 1 Zn dzz
57 -0.811622 1 Zn dyy 59 0.736571 1 Zn dzz
35 0.697711 1 Zn dzz 33 -0.665206 1 Zn dyy
41 -0.338507 1 Zn dzz 39 0.320351 1 Zn dyy
162 -0.188748 3 S s 125 -0.145629 2 S s
Vector 77 Occ=0.000000D+00 E= 5.385762D-01
MO Center= -9.0D-01, 1.6D-01, 8.0D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.244536 2 S s 162 11.292288 3 S s
54 -8.292324 1 Zn dxx 4 6.056118 1 Zn s
142 4.884626 2 S px 5 4.618223 1 Zn s
179 -2.960679 3 S px 124 -2.920233 2 S s
59 2.147482 1 Zn dzz 57 2.125520 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.608977D-01
MO Center= 9.3D-01, 1.5D-01, 2.2D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.821051 3 S s 179 -3.770416 3 S px
4 3.620050 1 Zn s 5 3.370537 1 Zn s
7 -2.903256 1 Zn s 15 -2.866489 1 Zn px
57 2.277320 1 Zn dyy 59 2.277706 1 Zn dzz
18 -2.213693 1 Zn px 125 -2.219516 2 S s
Vector 79 Occ=0.000000D+00 E= 6.066773D-01
MO Center= 9.3D-02, 1.6D-01, -6.6D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792037 1 Zn dxy 31 -1.293840 1 Zn dxy
55 -1.229075 1 Zn dxy 189 0.801182 3 S dxy
152 0.650043 2 S dxy 37 0.623628 1 Zn dxy
111 0.261387 1 Zn gxyyy 113 0.260859 1 Zn gxyzz
106 0.250459 1 Zn gxxxy 171 0.230370 3 S py
Vector 80 Occ=0.000000D+00 E= 6.085921D-01
MO Center= 6.5D-02, 1.6D-01, 6.2D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.802773 1 Zn dxz 32 -1.297182 1 Zn dxz
56 -1.249948 1 Zn dxz 190 0.772478 3 S dxz
153 0.658505 2 S dxz 38 0.624579 1 Zn dxz
112 0.262391 1 Zn gxyyz 114 0.261857 1 Zn gxzzz
107 0.251573 1 Zn gxxxz 172 0.232966 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.250208D-01
MO Center= 2.1D-01, 1.6D-01, 9.9D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.548574 1 Zn s 54 -12.454656 1 Zn dxx
162 9.326188 3 S s 5 -8.197809 1 Zn s
57 -7.581362 1 Zn dyy 59 -7.585935 1 Zn dzz
125 6.946179 2 S s 4 -6.380789 1 Zn s
179 -3.477603 3 S px 3 -3.277424 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.512784D-01
MO Center= 1.7D-02, 1.6D-01, 3.5D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.567366 1 Zn fxxy 16 1.552668 1 Zn py
25 -1.391340 1 Zn py 86 -1.386676 1 Zn fyyy
88 -1.382426 1 Zn fyzz 19 0.972464 1 Zn py
13 0.877998 1 Zn py 171 0.384495 3 S py
134 0.363246 2 S py 22 -0.353391 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.552639D-01
MO Center= 1.6D-02, 1.6D-01, -3.2D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.567772 1 Zn fxxz 17 1.551936 1 Zn pz
26 -1.388331 1 Zn pz 87 -1.388340 1 Zn fyyz
89 -1.383463 1 Zn fzzz 20 0.971539 1 Zn pz
14 0.877597 1 Zn pz 172 0.382406 3 S pz
135 0.362991 2 S pz 23 -0.353339 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.113610D-01
MO Center= 7.8D-02, 1.6D-01, 2.1D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.527118 1 Zn px 169 -7.129596 3 S s
132 6.267121 2 S s 170 2.191430 3 S px
15 -1.991686 1 Zn px 133 1.864360 2 S px
80 1.705981 1 Zn fxxx 83 1.675331 1 Zn fxyy
85 1.669165 1 Zn fxzz 125 1.619080 2 S s
Vector 85 Occ=0.000000D+00 E= 9.794523D-01
MO Center= 2.4D-02, 1.6D-01, 3.6D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.883884 1 Zn s 5 4.323587 1 Zn s
54 3.459000 1 Zn dxx 132 -2.854144 2 S s
7 2.710274 1 Zn s 48 -2.474473 1 Zn dxx
125 2.479139 2 S s 162 2.437693 3 S s
169 -2.147838 3 S s 57 1.856311 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.264572D+00
MO Center= -4.8D-01, 1.6D-01, -4.2D-10, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.717961 2 S s 162 -6.476435 3 S s
24 3.153356 1 Zn px 151 -3.085332 2 S dxx
154 -3.053121 2 S dyy 156 -3.045608 2 S dzz
191 2.290519 3 S dyy 193 2.295059 3 S dzz
188 2.222819 3 S dxx 123 -1.220872 2 S s
Vector 87 Occ=0.000000D+00 E= 1.341281D+00
MO Center= -7.9D-01, 1.6D-01, -2.5D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.377714 2 S py 143 -1.315159 2 S py
81 1.290535 1 Zn fxxy 137 -1.238205 2 S py
134 0.882662 2 S py 180 -0.715450 3 S py
177 0.608953 3 S py 174 -0.584824 3 S py
171 0.554701 3 S py 86 -0.511326 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.345792D+00
MO Center= -5.2D-01, 1.6D-01, 2.8D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.329282 1 Zn fxxz 141 1.260173 2 S pz
144 -1.221921 2 S pz 138 -1.137985 2 S pz
135 0.834057 2 S pz 181 -0.836338 3 S pz
178 0.754406 3 S pz 175 -0.709125 3 S pz
172 0.622938 3 S pz 87 -0.546343 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.376341D+00
MO Center= 1.6D-02, 1.6D-01, 4.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.951179 1 Zn fxyz 74 -0.273821 1 Zn fxyz
149 0.243189 2 S dyz 186 -0.228736 3 S dyz
64 0.108672 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.376386D+00
MO Center= 1.6D-02, 1.6D-01, -2.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.987341 1 Zn fxyy 85 -1.963264 1 Zn fxzz
125 0.211229 2 S s 162 0.201610 3 S s
73 -0.137258 1 Zn fxyy 7 0.136307 1 Zn s
75 0.136496 1 Zn fxzz 150 -0.131196 2 S dzz
185 -0.121793 3 S dyy 54 -0.117627 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 1.384839D+00
MO Center= 1.7D-02, 1.6D-01, -7.4D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.458472 1 Zn fyzz 86 -0.822046 1 Zn fyyy
78 -0.166113 1 Zn fyzz 19 0.074290 1 Zn py
16 -0.069112 1 Zn py 68 0.067878 1 Zn fyzz
76 0.055289 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.384841D+00
MO Center= 1.7D-02, 1.6D-01, -5.9D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.447800 1 Zn fyyz 89 -0.832662 1 Zn fzzz
77 -0.167363 1 Zn fyyz 20 0.077667 1 Zn pz
67 0.067596 1 Zn fyyz 17 -0.064521 1 Zn pz
79 0.054036 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.432421D+00
MO Center= 4.7D-01, 1.6D-01, -2.0D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.223371 3 S s 125 12.032087 2 S s
7 6.902759 1 Zn s 54 -6.464951 1 Zn dxx
188 -4.011523 3 S dxx 191 -3.449293 3 S dyy
193 -3.456883 3 S dzz 151 -3.287726 2 S dxx
132 -2.831181 2 S s 154 -2.803664 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.442858D+00
MO Center= 1.8D-01, 1.6D-01, -6.5D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.453416 3 S pz 141 1.353292 2 S pz
175 1.304016 3 S pz 181 1.215382 3 S pz
138 -1.181305 2 S pz 144 -1.073890 2 S pz
172 -0.668484 3 S pz 135 0.564821 2 S pz
82 -0.423373 1 Zn fxxz 50 0.419676 1 Zn dxz
Vector 95 Occ=0.000000D+00 E= 1.445994D+00
MO Center= 2.5D-01, 1.6D-01, 5.5D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.422836 3 S py 140 -1.291821 2 S py
174 -1.295928 3 S py 180 -1.207442 3 S py
137 1.118400 2 S py 143 1.014086 2 S py
171 0.669550 3 S py 81 0.661391 1 Zn fxxy
134 -0.525635 2 S py 49 -0.397893 1 Zn dxy
Vector 96 Occ=0.000000D+00 E= 1.550146D+00
MO Center= -2.8D-01, 1.6D-01, -3.3D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.161909 1 Zn s 5 2.397308 1 Zn s
169 2.232513 3 S s 7 -2.109499 1 Zn s
24 -1.955298 1 Zn px 132 -1.763507 2 S s
54 1.664682 1 Zn dxx 142 -1.561950 2 S px
57 1.553819 1 Zn dyy 59 1.555064 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597708D+00
MO Center= 1.3D-01, 1.6D-01, 1.9D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.438070 1 Zn s 5 11.215932 1 Zn s
7 -9.442008 1 Zn s 54 8.784524 1 Zn dxx
57 7.416450 1 Zn dyy 59 7.415991 1 Zn dzz
3 6.973718 1 Zn s 48 5.966449 1 Zn dxx
51 5.175875 1 Zn dyy 53 5.173369 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.600669D+00
MO Center= 3.4D-01, 1.6D-01, -5.2D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.756113 1 Zn fxxz 178 -1.251547 3 S pz
175 1.020986 3 S pz 181 0.995888 3 S pz
141 -0.917547 2 S pz 144 0.771093 2 S pz
138 0.737140 2 S pz 172 -0.651499 3 S pz
135 -0.521813 2 S pz 89 -0.511076 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.602188D+00
MO Center= 5.3D-01, 1.6D-01, -4.5D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.711710 1 Zn fxxy 177 -1.344997 3 S py
174 1.110354 3 S py 180 1.067837 3 S py
140 -0.840697 2 S py 143 0.716701 2 S py
171 -0.692472 3 S py 137 0.670213 2 S py
88 -0.497759 1 Zn fyzz 86 -0.492423 1 Zn fyyy
Vector 100 Occ=0.000000D+00 E= 1.832278D+00
MO Center= -1.5D+00, 1.6D-01, -3.8D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.964700 1 Zn dxx 48 1.762256 1 Zn dxx
162 -1.629718 3 S s 139 -1.337784 2 S px
125 -1.288712 2 S s 4 1.280943 1 Zn s
176 1.210747 3 S px 3 0.913542 1 Zn s
148 0.864084 2 S dyy 169 -0.817648 3 S s
Vector 101 Occ=0.000000D+00 E= 1.834874D+00
MO Center= -2.2D+00, 1.7D-01, -2.1D-11, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.901460 2 S dyz 155 -1.221564 2 S dyz
84 -0.588484 1 Zn fxyz 58 0.147089 1 Zn dyz
186 -0.042595 3 S dyz
Vector 102 Occ=0.000000D+00 E= 1.839268D+00
MO Center= -9.7D-01, 1.6D-01, 3.9D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.420054 1 Zn dxx 48 2.297121 1 Zn dxx
162 -1.975052 3 S s 139 -1.748791 2 S px
176 1.596855 3 S px 4 1.532965 1 Zn s
125 -1.509917 2 S s 3 1.129354 1 Zn s
169 -1.025414 3 S s 136 0.911459 2 S px
Vector 103 Occ=0.000000D+00 E= 1.902606D+00
MO Center= 2.2D+00, 1.5D-01, 1.2D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.907015 3 S dyz 192 -1.217908 3 S dyz
84 0.530750 1 Zn fxyz 58 0.151302 1 Zn dyz
149 0.073570 2 S dyz 155 -0.055498 2 S dyz
Vector 104 Occ=0.000000D+00 E= 1.904227D+00
MO Center= 2.2D+00, 1.5D-01, -2.1D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.958375 3 S dzz 185 0.945569 3 S dyy
191 -0.608833 3 S dyy 193 0.607499 3 S dzz
83 0.369993 1 Zn fxyy 24 0.238567 1 Zn px
169 -0.234725 3 S s 85 -0.160106 1 Zn fxzz
132 0.149489 2 S s 139 -0.103890 2 S px
Vector 105 Occ=0.000000D+00 E= 1.961899D+00
MO Center= 4.0D-01, 1.6D-01, -2.6D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.041495 1 Zn px 169 -3.946648 3 S s
132 3.881866 2 S s 125 2.165696 2 S s
85 2.141484 1 Zn fxzz 83 2.118304 1 Zn fxyy
176 -1.843744 3 S px 15 -1.375621 1 Zn px
18 -1.031047 1 Zn px 188 1.002726 3 S dxx
Vector 106 Occ=0.000000D+00 E= 2.001055D+00
MO Center= -1.9D+00, 1.7D-01, 7.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.837037 2 S dxy 152 -1.578086 2 S dxy
81 0.900081 1 Zn fxxy 55 -0.456639 1 Zn dxy
49 -0.392839 1 Zn dxy 86 -0.366856 1 Zn fyyy
88 -0.367789 1 Zn fyzz 37 -0.357485 1 Zn dxy
31 0.345634 1 Zn dxy 143 -0.310517 2 S py
Vector 107 Occ=0.000000D+00 E= 2.010500D+00
MO Center= -1.9D+00, 1.7D-01, 1.3D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.820556 2 S dxz 153 -1.559737 2 S dxz
82 0.923261 1 Zn fxxz 56 -0.425452 1 Zn dxz
87 -0.376661 1 Zn fyyz 89 -0.377545 1 Zn fzzz
50 -0.362209 1 Zn dxz 38 -0.327402 1 Zn dxz
32 0.317734 1 Zn dxz 144 -0.291702 2 S pz
Vector 108 Occ=0.000000D+00 E= 2.055690D+00
MO Center= 1.8D+00, 1.5D-01, -3.6D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.842509 3 S dxz 190 -1.641329 3 S dxz
38 -0.949081 1 Zn dxz 32 0.865022 1 Zn dxz
50 -0.864873 1 Zn dxz 82 -0.595496 1 Zn fxxz
56 -0.502983 1 Zn dxz 153 -0.417529 2 S dxz
147 0.413503 2 S dxz 181 0.387945 3 S pz
Vector 109 Occ=0.000000D+00 E= 2.060847D+00
MO Center= 1.9D+00, 1.5D-01, 3.0D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.853037 3 S dxy 189 -1.646931 3 S dxy
37 -0.993616 1 Zn dxy 31 0.900668 1 Zn dxy
49 -0.881147 1 Zn dxy 81 -0.628300 1 Zn fxxy
55 -0.460702 1 Zn dxy 180 0.369094 3 S py
111 -0.354781 1 Zn gxyyy 113 -0.354955 1 Zn gxyzz
Vector 110 Occ=0.000000D+00 E= 2.085245D+00
MO Center= 1.7D-02, 1.6D-01, -1.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.677760 1 Zn dyz 34 -3.923598 1 Zn dyz
52 2.359019 1 Zn dyz 109 1.509266 1 Zn gxxyz
116 1.508137 1 Zn gyyyz 118 1.509628 1 Zn gyzzz
46 -1.369721 1 Zn dyz 58 -0.786528 1 Zn dyz
94 0.212953 1 Zn gxxyz 101 0.213384 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.085279D+00
MO Center= 1.7D-02, 1.6D-01, 1.9D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351110 1 Zn dyy 41 -2.326519 1 Zn dzz
33 -1.969305 1 Zn dyy 35 1.954198 1 Zn dzz
51 1.177090 1 Zn dyy 53 -1.181958 1 Zn dzz
115 0.759265 1 Zn gyyyy 108 0.753576 1 Zn gxxyy
110 -0.755644 1 Zn gxxzz 119 -0.749567 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.161318D+00
MO Center= 6.3D-02, 1.6D-01, -1.8D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.790177 1 Zn dxy 31 -4.064237 1 Zn dxy
49 2.726121 1 Zn dxy 111 1.533655 1 Zn gxyyy
113 1.535436 1 Zn gxyzz 106 1.524140 1 Zn gxxxy
43 -1.405968 1 Zn dxy 55 -1.359388 1 Zn dxy
183 0.318279 3 S dxy 180 0.313358 3 S py
Vector 113 Occ=0.000000D+00 E= 2.164347D+00
MO Center= 5.3D-02, 1.6D-01, 1.8D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.800044 1 Zn dxz 32 -4.073727 1 Zn dxz
50 2.736050 1 Zn dxz 112 1.535744 1 Zn gxyyz
114 1.537533 1 Zn gxzzz 107 1.526006 1 Zn gxxxz
44 -1.408707 1 Zn dxz 56 -1.354448 1 Zn dxz
181 0.308478 3 S pz 144 -0.295879 2 S pz
Vector 114 Occ=0.000000D+00 E= 2.215174D+00
MO Center= -2.6D-01, 1.6D-01, -2.3D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.660850 1 Zn dxx 4 -3.715781 1 Zn s
5 -3.275892 1 Zn s 139 -2.512443 2 S px
125 -2.393723 2 S s 176 2.283769 3 S px
162 -2.156371 3 S s 36 2.097451 1 Zn dxx
35 1.827275 1 Zn dzz 33 1.803899 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.309343D+00
MO Center= 1.5D-01, 1.6D-01, -5.7D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.323717 1 Zn px 162 -2.288591 3 S s
125 1.915279 2 S s 18 1.777257 1 Zn px
83 -1.780291 1 Zn fxyy 85 -1.781792 1 Zn fxzz
176 1.756154 3 S px 188 -1.366656 3 S dxx
124 -1.108054 2 S s 139 1.103084 2 S px
Vector 116 Occ=0.000000D+00 E= 2.472070D+00
MO Center= 2.0D-01, 1.6D-01, -3.8D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.539844 3 S s 125 3.952940 2 S s
54 -3.879128 1 Zn dxx 36 2.446310 1 Zn dxx
7 -2.266915 1 Zn s 30 -2.261717 1 Zn dxx
169 1.819643 3 S s 161 -1.574653 3 S s
179 -1.428361 3 S px 132 1.392333 2 S s
Vector 117 Occ=0.000000D+00 E= 3.564331D+00
MO Center= -8.6D-01, 1.6D-01, -8.0D-13, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.854479 2 S s 124 6.209222 2 S s
161 -4.017300 3 S s 162 -3.432929 3 S s
151 -3.038358 2 S dxx 154 -2.982780 2 S dyy
156 -2.980872 2 S dzz 123 -2.566025 2 S s
145 -2.312490 2 S dxx 148 -2.307040 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.687230D+00
MO Center= 7.8D-01, 1.5D-01, -1.1D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.380564 3 S s 125 7.205236 2 S s
161 5.993132 3 S s 7 5.655322 1 Zn s
124 4.026406 2 S s 54 -3.879854 1 Zn dxx
188 -3.609624 3 S dxx 191 -3.422499 3 S dyy
193 -3.424043 3 S dzz 160 -2.727820 3 S s
Vector 119 Occ=0.000000D+00 E= 3.737214D+00
MO Center= 1.7D-02, 1.6D-01, 1.8D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.464715 1 Zn fxxy 76 1.413003 1 Zn fyyy
78 1.408030 1 Zn fyzz 13 -1.218123 1 Zn py
86 -0.937381 1 Zn fyyy 88 -0.935529 1 Zn fyzz
81 -0.924303 1 Zn fxxy 16 0.544119 1 Zn py
25 -0.510057 1 Zn py 22 -0.398512 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.740223D+00
MO Center= 1.7D-02, 1.6D-01, -1.7D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464899 1 Zn fxxz 77 1.414289 1 Zn fyyz
79 1.409319 1 Zn fzzz 14 -1.216529 1 Zn pz
87 -0.939043 1 Zn fyyz 89 -0.937183 1 Zn fzzz
82 -0.925870 1 Zn fxxz 17 0.544985 1 Zn pz
26 -0.509985 1 Zn pz 23 -0.397470 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940155D+00
MO Center= 8.0D-02, 1.6D-01, 9.4D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.355621 1 Zn px 162 -1.791720 3 S s
132 1.732997 2 S s 161 -1.671608 3 S s
169 -1.600132 3 S s 73 -1.518111 1 Zn fxyy
75 -1.509750 1 Zn fxzz 70 -1.241752 1 Zn fxxx
12 1.180030 1 Zn px 124 1.122498 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192994D+00
MO Center= 1.0D-02, 1.6D-01, -3.1D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.478003 1 Zn s 3 14.642552 1 Zn s
48 11.370453 1 Zn dxx 51 11.010215 1 Zn dyy
53 11.009909 1 Zn dzz 6 -10.601159 1 Zn s
5 9.306886 1 Zn s 7 -6.328286 1 Zn s
54 6.212651 1 Zn dxx 57 6.139857 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665596D+00
MO Center= 1.7D-02, 1.6D-01, 1.6D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.833835 1 Zn fyzz 88 -1.563121 1 Zn fyzz
76 -0.946299 1 Zn fyyy 86 0.526870 1 Zn fyyy
68 0.158665 1 Zn fyzz 66 -0.052998 1 Zn fyyy
19 -0.038937 1 Zn py 16 0.034699 1 Zn py
Vector 124 Occ=0.000000D+00 E= 4.665596D+00
MO Center= 1.7D-02, 1.6D-01, 1.6D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.837000 1 Zn fyyz 87 -1.565289 1 Zn fyyz
79 -0.943135 1 Zn fzzz 89 0.524703 1 Zn fzzz
67 0.158735 1 Zn fyyz 69 -0.052928 1 Zn fzzz
20 -0.038599 1 Zn pz 17 0.034124 1 Zn pz
74 0.025674 1 Zn fxyz
Vector 125 Occ=0.000000D+00 E= 4.675131D+00
MO Center= 1.7D-02, 1.6D-01, 6.4D-12, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635175 1 Zn fxyz 84 -2.584049 1 Zn fxyz
64 0.259968 1 Zn fxyz 192 0.083361 3 S dyz
155 -0.073672 2 S dyz 186 -0.044340 3 S dyz
149 0.040443 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675141D+00
MO Center= 1.7D-02, 1.6D-01, 2.0D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.318857 1 Zn fxyy 75 -2.316297 1 Zn fxzz
83 -1.294804 1 Zn fxyy 85 1.289256 1 Zn fxzz
63 0.129918 1 Zn fxyy 65 -0.130050 1 Zn fxzz
191 0.042970 3 S dyy 193 -0.040457 3 S dzz
154 -0.038485 2 S dyy 156 0.035187 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790834D+00
MO Center= 1.9D-02, 1.6D-01, -5.5D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.969050 1 Zn fxxy 81 -1.802857 1 Zn fxxy
78 -0.773025 1 Zn fyzz 76 -0.757075 1 Zn fyyy
88 0.563238 1 Zn fyzz 86 0.554351 1 Zn fyyy
189 -0.280183 3 S dxy 152 0.254632 2 S dxy
61 0.169556 1 Zn fxxy 177 0.142160 3 S py
Vector 128 Occ=0.000000D+00 E= 4.792649D+00
MO Center= 1.9D-02, 1.6D-01, 5.5D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.968580 1 Zn fxxz 82 -1.803127 1 Zn fxxz
79 -0.765518 1 Zn fzzz 77 -0.749840 1 Zn fyyz
89 0.559239 1 Zn fzzz 87 0.550506 1 Zn fyyz
190 -0.279760 3 S dxz 153 0.255121 2 S dxz
62 0.169730 1 Zn fxxz 178 0.141731 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092064D+00
MO Center= 1.7D-02, 1.6D-01, -6.5D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.978637 1 Zn fxyy 85 1.984918 1 Zn fxzz
75 -1.717308 1 Zn fxzz 73 -1.706970 1 Zn fxyy
70 1.469452 1 Zn fxxx 15 -1.189800 1 Zn px
24 1.181985 1 Zn px 162 1.079392 3 S s
169 -1.082599 3 S s 132 0.909393 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993265D+00
MO Center= 1.7D-02, 1.6D-01, -1.7D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.290352 1 Zn dyz 40 -3.932915 1 Zn dyz
109 -3.378882 1 Zn gxxyz 116 -3.392419 1 Zn gyyyz
118 -3.388832 1 Zn gyzzz 46 1.671893 1 Zn dyz
52 -1.348252 1 Zn dyz 58 0.400156 1 Zn dyz
94 -0.064855 1 Zn gxxyz 103 -0.062954 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993272D+00
MO Center= 1.7D-02, 1.6D-01, 2.7D-12, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.652691 1 Zn dyy 35 -2.637623 1 Zn dzz
39 -1.979679 1 Zn dyy 41 1.953213 1 Zn dzz
115 -1.705955 1 Zn gyyyy 108 -1.693440 1 Zn gxxyy
110 1.685394 1 Zn gxxzz 119 1.684642 1 Zn gzzzz
45 0.844248 1 Zn dyy 47 -0.827631 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051438D+00
MO Center= 1.6D-02, 1.6D-01, -2.4D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519764 1 Zn dxy 37 -4.161485 1 Zn dxy
111 -3.508757 1 Zn gxyyy 113 -3.505260 1 Zn gxyzz
106 -3.414694 1 Zn gxxxy 43 1.752980 1 Zn dxy
49 -1.620076 1 Zn dxy 55 0.663166 1 Zn dxy
180 -0.110775 3 S py 143 0.108557 2 S py
Vector 133 Occ=0.000000D+00 E= 6.053527D+00
MO Center= 1.6D-02, 1.6D-01, 2.4D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.521136 1 Zn dxz 38 -4.163013 1 Zn dxz
112 -3.510045 1 Zn gxyyz 114 -3.506556 1 Zn gxzzz
107 -3.416122 1 Zn gxxxz 44 1.753468 1 Zn dxz
50 -1.620699 1 Zn dxz 56 0.663204 1 Zn dxz
181 -0.110778 3 S pz 144 0.108553 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213641D+00
MO Center= 1.9D-02, 1.6D-01, -8.1D-12, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.595120 1 Zn dxx 36 -2.868105 1 Zn dxx
54 2.279356 1 Zn dxx 162 -2.188344 3 S s
105 -2.103411 1 Zn gxxxx 117 2.109960 1 Zn gyyzz
125 -1.902300 2 S s 35 -1.810788 1 Zn dzz
33 -1.785815 1 Zn dyy 48 -1.521608 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082658D+00
MO Center= 1.7D-02, 1.6D-01, -1.2D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.879212 1 Zn gyyzz 115 -0.872090 1 Zn gyyyy
102 -0.709001 1 Zn gyyzz 108 0.698594 1 Zn gxxyy
119 -0.664579 1 Zn gzzzz 110 -0.561802 1 Zn gxxzz
4 -0.456574 1 Zn s 48 -0.169167 1 Zn dxx
51 -0.165173 1 Zn dyy 53 -0.165739 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082682D+00
MO Center= 1.7D-02, 1.6D-01, -1.4D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.416694 1 Zn gyyyz 118 -2.997272 1 Zn gyzzz
109 -1.273775 1 Zn gxxyz 101 -0.526069 1 Zn gyyyz
103 0.460561 1 Zn gyzzz 94 0.195487 1 Zn gxxyz
112 0.057808 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084467D+00
MO Center= 1.7D-02, 1.6D-01, -2.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.740040 1 Zn gxyzz 111 -2.450917 1 Zn gxyyy
98 -1.035547 1 Zn gxyzz 96 0.378150 1 Zn gxyyy
106 0.216951 1 Zn gxxxy 108 -0.036779 1 Zn gxxyy
91 -0.032136 1 Zn gxxxy 117 -0.030445 1 Zn gyyzz
110 0.030210 1 Zn gxxzz
Vector 138 Occ=0.000000D+00 E= 7.084474D+00
MO Center= 1.7D-02, 1.6D-01, 2.5D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.026678 1 Zn gxyyz 114 -2.169037 1 Zn gxzzz
97 -1.081814 1 Zn gxyyz 99 0.332614 1 Zn gxzzz
107 -0.184201 1 Zn gxxxz 109 0.067086 1 Zn gxxyz
116 -0.031852 1 Zn gyyyz 92 0.027255 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085163D+00
MO Center= 1.7D-02, 1.6D-01, -6.2D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.664831 1 Zn gxxyy 110 -3.613632 1 Zn gxxzz
117 -0.858720 1 Zn gyyzz 119 0.729674 1 Zn gzzzz
93 -0.573847 1 Zn gxxyy 95 0.544972 1 Zn gxxzz
115 -0.478501 1 Zn gyyyy 102 0.122817 1 Zn gyyzz
104 -0.117333 1 Zn gzzzz 4 0.092550 1 Zn s
Vector 140 Occ=0.000000D+00 E= 7.085181D+00
MO Center= 1.7D-02, 1.6D-01, -1.1D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.276856 1 Zn gxxyz 118 -1.768805 1 Zn gyzzz
94 -1.118570 1 Zn gxxyz 116 -0.647033 1 Zn gyyyz
103 0.272997 1 Zn gyzzz 101 0.100457 1 Zn gyyyz
112 -0.075361 1 Zn gxyyz 107 0.032573 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.096041D+00
MO Center= 1.8D-02, 1.6D-01, 7.2D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548353 1 Zn gxxxy 113 -2.952538 1 Zn gxyzz
111 -2.392446 1 Zn gxyyy 91 -0.528774 1 Zn gxxxy
98 0.468685 1 Zn gxyzz 96 0.382653 1 Zn gxyyy
31 -0.145104 1 Zn dxy 37 0.123071 1 Zn dxy
49 0.092279 1 Zn dxy 189 0.084280 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098109D+00
MO Center= 1.8D-02, 1.6D-01, -6.1D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549530 1 Zn gxxxz 114 -2.653718 1 Zn gxzzz
112 -2.178347 1 Zn gxyyz 92 -0.528928 1 Zn gxxxz
99 0.422472 1 Zn gxzzz 97 0.349473 1 Zn gxyyz
32 -0.143902 1 Zn dxz 38 0.122282 1 Zn dxz
50 0.091987 1 Zn dxz 190 0.084178 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178761D+00
MO Center= 1.7D-02, 1.6D-01, 3.6D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.868472 1 Zn gxxzz 108 2.765655 1 Zn gxxyy
105 -1.510418 1 Zn gxxxx 117 -0.977020 1 Zn gyyzz
3 0.741823 1 Zn s 48 -0.670648 1 Zn dxx
4 0.640959 1 Zn s 5 0.644016 1 Zn s
95 -0.607354 1 Zn gxxzz 93 -0.591754 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045952D+00
MO Center= 1.8D-02, 1.6D-01, 3.6D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.382809 1 Zn s 3 27.333821 1 Zn s
6 -24.371057 1 Zn s 48 20.212902 1 Zn dxx
51 19.799896 1 Zn dyy 53 19.799222 1 Zn dzz
108 -17.453954 1 Zn gxxyy 110 -17.454539 1 Zn gxxzz
117 -17.447993 1 Zn gyyzz 39 -11.916887 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200620D+01
MO Center= -1.6D+00, 1.6D-01, 1.8D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.751858 2 S s 125 3.792016 2 S s
122 -2.953673 2 S s 145 -2.261114 2 S dxx
148 -2.250465 2 S dyy 150 -2.250892 2 S dzz
161 -1.961293 3 S s 154 -1.707512 2 S dyy
156 -1.707323 2 S dzz 151 -1.677184 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.208854D+01
MO Center= 1.6D+00, 1.5D-01, 1.7D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.703029 3 S s 162 4.630388 3 S s
159 -2.952838 3 S s 125 2.572105 2 S s
182 -2.297967 3 S dxx 185 -2.293194 3 S dyy
187 -2.291613 3 S dzz 7 2.102210 1 Zn s
124 1.861800 2 S s 188 -1.865643 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542198D+01
MO Center= 1.7D-02, 1.6D-01, 2.9D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.519093 1 Zn gxxyy 115 1.510470 1 Zn gyyyy
119 -1.466474 1 Zn gzzzz 110 -1.457369 1 Zn gxxzz
39 1.351962 1 Zn dyy 41 -1.322905 1 Zn dzz
95 0.934201 1 Zn gxxzz 100 -0.924366 1 Zn gyyyy
104 0.926123 1 Zn gzzzz 93 -0.914075 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542199D+01
MO Center= 1.7D-02, 1.6D-01, 1.0D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.976525 1 Zn gxxyz 116 2.977160 1 Zn gyyyz
118 2.976851 1 Zn gyzzz 40 2.674920 1 Zn dyz
94 -1.848319 1 Zn gxxyz 101 -1.851058 1 Zn gyyyz
103 -1.849996 1 Zn gyzzz 34 -1.482940 1 Zn dyz
52 0.677202 1 Zn dyz 46 0.423780 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546371D+01
MO Center= -1.4D-01, 1.6D-01, 2.6D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.678183 1 Zn py 22 6.547172 1 Zn py
71 -5.324226 1 Zn fxxy 76 -5.309649 1 Zn fyyy
78 -5.307894 1 Zn fyzz 16 3.965504 1 Zn py
81 -3.472732 1 Zn fxxy 86 -3.478380 1 Zn fyyy
88 -3.479089 1 Zn fyzz 19 2.750705 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546467D+01
MO Center= -1.2D-01, 1.6D-01, -2.7D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.493213 1 Zn pz 23 5.536754 1 Zn pz
72 -4.501613 1 Zn fxxz 77 -4.491126 1 Zn fyyz
79 -4.489769 1 Zn fzzz 17 3.353623 1 Zn pz
82 -2.936804 1 Zn fxxz 87 -2.941322 1 Zn fyyz
89 -2.941874 1 Zn fzzz 107 2.714008 1 Zn gxxxz
Vector 151 Occ=0.000000D+00 E= 1.546759D+01
MO Center= 1.7D-01, 1.6D-01, 2.9D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.229274 1 Zn py 22 10.427966 1 Zn py
71 -8.493510 1 Zn fxxy 76 -8.453701 1 Zn fyyy
78 -8.449834 1 Zn fyzz 16 6.314556 1 Zn py
81 -5.529299 1 Zn fxxy 86 -5.540019 1 Zn fyyy
88 -5.541577 1 Zn fyzz 19 4.380312 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.546904D+01
MO Center= 1.6D-01, 1.6D-01, -3.1D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.897606 1 Zn pz 23 10.997972 1 Zn pz
72 -8.956443 1 Zn fxxz 77 -8.918156 1 Zn fyyz
79 -8.914173 1 Zn fzzz 17 6.659714 1 Zn pz
82 -5.831833 1 Zn fxxz 87 -5.841908 1 Zn fyyz
89 -5.843520 1 Zn fzzz 20 4.619821 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556863D+01
MO Center= -3.0D-02, 1.6D-01, -1.0D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.070046 1 Zn px 21 12.086489 1 Zn px
73 -9.986506 1 Zn fxyy 75 -9.959036 1 Zn fxzz
70 -9.679516 1 Zn fxxx 15 7.204031 1 Zn px
80 -6.326632 1 Zn fxxx 83 -6.223528 1 Zn fxyy
85 -6.234812 1 Zn fxzz 18 4.898047 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558465D+01
MO Center= 3.9D-02, 1.6D-01, 1.5D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.213733 1 Zn gyyzz 48 -1.609292 1 Zn dxx
119 1.615003 1 Zn gzzzz 115 1.598845 1 Zn gyyyy
6 1.515515 1 Zn s 36 -1.402337 1 Zn dxx
41 1.377394 1 Zn dzz 39 1.362965 1 Zn dyy
35 -1.261509 1 Zn dzz 33 -1.253189 1 Zn dyy
Vector 155 Occ=0.000000D+00 E= 1.560453D+01
MO Center= 1.7D-02, 1.6D-01, -1.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.601931 1 Zn fyzz 78 -1.519980 1 Zn fyzz
66 -0.874757 1 Zn fyyy 88 0.600315 1 Zn fyzz
76 0.483448 1 Zn fyyy 86 -0.220764 1 Zn fyyy
71 -0.030817 1 Zn fxxy 13 0.029266 1 Zn py
Vector 156 Occ=0.000000D+00 E= 1.560453D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.613099 1 Zn fyyz 77 -1.485591 1 Zn fyyz
69 -0.863590 1 Zn fzzz 87 0.628946 1 Zn fyyz
79 0.517838 1 Zn fzzz 89 -0.192133 1 Zn fzzz
72 0.030312 1 Zn fxxz 14 -0.028369 1 Zn pz
17 -0.026535 1 Zn pz 23 -0.025125 1 Zn pz
Vector 157 Occ=0.000000D+00 E= 1.561085D+01
MO Center= 1.7D-02, 1.6D-01, -1.5D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258574 1 Zn fxyz 74 -2.459340 1 Zn fxyz
84 1.015225 1 Zn fxyz 192 -0.026436 3 S dyz
Vector 158 Occ=0.000000D+00 E= 1.561086D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.132605 1 Zn fxyy 65 -2.125621 1 Zn fxzz
75 1.341296 1 Zn fxzz 73 -1.117847 1 Zn fxyy
83 0.578363 1 Zn fxyy 85 -0.436783 1 Zn fxzz
12 -0.158759 1 Zn px 21 -0.136195 1 Zn px
70 0.109678 1 Zn fxxx 15 -0.081583 1 Zn px
Vector 159 Occ=0.000000D+00 E= 1.564481D+01
MO Center= 4.0D-02, 1.6D-01, -8.9D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.718063 1 Zn gxxyy 110 7.729402 1 Zn gxxzz
117 7.283896 1 Zn gyyzz 6 7.126183 1 Zn s
4 -4.776741 1 Zn s 30 -4.106516 1 Zn dxx
105 4.086530 1 Zn gxxxx 33 -3.797354 1 Zn dyy
35 -3.803449 1 Zn dzz 51 -3.703036 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566863D+01
MO Center= 1.6D-02, 1.6D-01, 6.8D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706768 1 Zn fxxy 71 -1.361740 1 Zn fxxy
81 0.864613 1 Zn fxxy 68 -0.679150 1 Zn fyzz
66 -0.655884 1 Zn fyyy 78 0.651601 1 Zn fyzz
76 0.638169 1 Zn fyyy 13 -0.331580 1 Zn py
22 -0.304031 1 Zn py 16 -0.152459 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.566877D+01
MO Center= 1.6D-02, 1.6D-01, -6.8D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.706840 1 Zn fxxz 72 -1.364507 1 Zn fxxz
82 0.863149 1 Zn fxxz 69 -0.667622 1 Zn fzzz
67 -0.644494 1 Zn fyyz 79 0.642541 1 Zn fzzz
77 0.629190 1 Zn fyyz 14 -0.328137 1 Zn pz
23 -0.300991 1 Zn pz 17 -0.150752 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.583934D+01
MO Center= 1.8D-02, 1.6D-01, 2.1D-12, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.994991 1 Zn px 70 -2.687595 1 Zn fxxx
21 2.339966 1 Zn px 83 -2.046344 1 Zn fxyy
85 -2.047273 1 Zn fxzz 15 1.887241 1 Zn px
63 -1.723057 1 Zn fxyy 65 -1.726428 1 Zn fxzz
18 1.293027 1 Zn px 60 0.989425 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.700862D+01
MO Center= -2.1D+00, 1.7D-01, -7.2D-11, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.355897 2 S py 127 -1.192483 2 S py
137 -0.938453 2 S py 140 0.585248 2 S py
143 -0.411053 2 S py 134 0.251108 2 S py
167 -0.240413 3 S py 164 0.212458 3 S py
174 0.161932 3 S py 71 0.109083 1 Zn fxxy
Vector 164 Occ=0.000000D+00 E= 1.701504D+01
MO Center= -2.0D+00, 1.7D-01, 8.0D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.342767 2 S pz 128 -1.180852 2 S pz
138 -0.929316 2 S pz 141 0.578993 2 S pz
144 -0.405436 2 S pz 168 -0.305580 3 S pz
165 0.269651 3 S pz 135 0.246151 2 S pz
175 0.207112 3 S pz 178 -0.120568 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.706750D+01
MO Center= 2.0D+00, 1.5D-01, -6.5D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.343414 3 S pz 165 -1.180837 3 S pz
175 -0.933137 3 S pz 178 0.586968 3 S pz
181 -0.419701 3 S pz 131 0.307201 2 S pz
128 -0.269124 2 S pz 172 0.269731 3 S pz
138 -0.217559 2 S pz 72 0.163132 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707457D+01
MO Center= 2.1D+00, 1.5D-01, 9.1D-13, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.356227 3 S py 164 -1.192639 3 S py
174 -0.942259 3 S py 177 0.591985 3 S py
180 -0.422192 3 S py 171 0.269788 3 S py
130 0.242108 2 S py 127 -0.211906 2 S py
137 -0.172464 2 S py 71 0.157505 1 Zn fxxy
Vector 167 Occ=0.000000D+00 E= 1.725002D+01
MO Center= -6.2D-01, 1.6D-01, -1.3D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.122968 2 S px 24 1.047076 1 Zn px
169 -1.012545 3 S s 126 0.970871 2 S px
12 -0.885693 1 Zn px 136 0.869481 2 S px
132 0.848045 2 S s 166 -0.838813 3 S px
139 -0.735448 2 S px 163 0.727278 3 S px
Vector 168 Occ=0.000000D+00 E= 1.744135D+01
MO Center= 6.1D-01, 1.6D-01, -2.9D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.561215 3 S s 125 1.431459 2 S s
166 -1.136145 3 S px 54 -0.987990 1 Zn dxx
176 -0.978071 3 S px 163 0.971885 3 S px
173 0.938528 3 S px 129 0.852828 2 S px
139 0.766097 2 S px 7 -0.734350 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.934760D+01
MO Center= 1.7D-02, 1.6D-01, -1.2D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.701801 1 Zn gyyzz 117 -3.088267 1 Zn gyyzz
100 -1.045934 1 Zn gyyyy 104 -0.852680 1 Zn gzzzz
93 0.586329 1 Zn gxxyy 95 -0.575074 1 Zn gxxzz
115 0.576529 1 Zn gyyyy 119 0.471741 1 Zn gzzzz
110 0.328189 1 Zn gxxzz 108 -0.304302 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934760D+01
MO Center= 1.7D-02, 1.6D-01, -1.2D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.993340 1 Zn gyyyz 103 -3.607215 1 Zn gyzzz
116 -2.172991 1 Zn gyyyz 118 1.963622 1 Zn gyzzz
94 -1.160252 1 Zn gxxyz 109 0.631865 1 Zn gxxyz
97 0.065169 1 Zn gxyyz 112 -0.035466 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.934912D+01
MO Center= 1.7D-02, 1.6D-01, -2.1D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.993024 1 Zn gxyzz 113 -4.351098 1 Zn gxyzz
96 -2.842130 1 Zn gxyyy 111 1.546040 1 Zn gxyyy
91 0.178626 1 Zn gxxxy 106 -0.098267 1 Zn gxxxy
93 -0.040895 1 Zn gxxyy 102 -0.036560 1 Zn gyyzz
95 0.036094 1 Zn gxxzz
Vector 172 Occ=0.000000D+00 E= 1.934912D+01
MO Center= 1.7D-02, 1.6D-01, -2.1D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.251517 1 Zn gxyyz 112 -4.490202 1 Zn gxyyz
99 -2.585012 1 Zn gxzzz 114 1.407684 1 Zn gxzzz
92 -0.166270 1 Zn gxxxz 107 0.091483 1 Zn gxxxz
94 0.076756 1 Zn gxxyz 109 -0.041782 1 Zn gxxyz
101 -0.037547 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, -5.4D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.340006 1 Zn gxxyy 95 -4.277924 1 Zn gxxzz
108 -2.365015 1 Zn gxxyy 110 2.325978 1 Zn gxxzz
104 0.841717 1 Zn gzzzz 102 -0.776802 1 Zn gyyzz
100 -0.594005 1 Zn gyyyy 119 -0.459476 1 Zn gzzzz
117 0.419554 1 Zn gyyzz 115 0.321424 1 Zn gyyyy
Vector 174 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, -1.5D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.618390 1 Zn gxxyz 109 -4.691244 1 Zn gxxyz
103 -1.947540 1 Zn gyzzz 118 1.059465 1 Zn gyzzz
101 -0.924061 1 Zn gyyyz 116 0.502422 1 Zn gyyyz
97 -0.089966 1 Zn gxyyz 112 0.048963 1 Zn gxyyz
92 0.038486 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935804D+01
MO Center= 1.7D-02, 1.6D-01, 8.5D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.102655 1 Zn gxxxy 98 -3.419710 1 Zn gxyzz
96 -2.947235 1 Zn gxyyy 106 -2.252621 1 Zn gxxxy
113 1.848371 1 Zn gxyzz 111 1.591124 1 Zn gxyyy
93 -0.094323 1 Zn gxxyy 108 0.051171 1 Zn gxxyy
37 -0.037343 1 Zn dxy 189 -0.035161 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.935873D+01
MO Center= 1.7D-02, 1.6D-01, 6.9D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.103456 1 Zn gxxxz 99 -3.176174 1 Zn gxzzz
97 -2.736363 1 Zn gxyyz 107 -2.253054 1 Zn gxxxz
114 1.716064 1 Zn gxzzz 112 1.476593 1 Zn gxyyz
94 -0.079389 1 Zn gxxyz 109 0.043359 1 Zn gxxyz
38 -0.037190 1 Zn dxz 190 -0.035153 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941121D+01
MO Center= 1.7D-02, 1.6D-01, 4.1D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.894557 1 Zn gxxzz 93 3.822165 1 Zn gxxyy
110 -2.182171 1 Zn gxxzz 108 -2.142604 1 Zn gxxyy
90 -1.324117 1 Zn gxxxx 102 -0.990221 1 Zn gyyzz
105 0.755309 1 Zn gxxxx 104 -0.502124 1 Zn gzzzz
48 0.497309 1 Zn dxx 100 -0.489945 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488807D+01
MO Center= 1.7D-02, 1.6D-01, -2.7D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073215 1 Zn py 71 -4.078350 1 Zn fxxy
76 -4.082897 1 Zn fyyy 78 -4.082926 1 Zn fyzz
61 -3.744926 1 Zn fxxy 66 -3.743196 1 Zn fyyy
68 -3.743198 1 Zn fyzz 22 2.948150 1 Zn py
10 1.761054 1 Zn py 16 1.751409 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.488917D+01
MO Center= 1.7D-02, 1.6D-01, 2.7D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073809 1 Zn pz 72 -4.078750 1 Zn fxxz
77 -4.083298 1 Zn fyyz 79 -4.083282 1 Zn fzzz
62 -3.744958 1 Zn fxxz 67 -3.743246 1 Zn fyyz
69 -3.743263 1 Zn fzzz 23 2.948592 1 Zn pz
11 1.761101 1 Zn pz 17 1.751678 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502880D+01
MO Center= 1.7D-02, 1.6D-01, 2.0D-13, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.260161 1 Zn px 70 -4.233056 1 Zn fxxx
73 -4.185617 1 Zn fxyy 75 -4.185644 1 Zn fxzz
60 -3.752629 1 Zn fxxx 63 -3.768056 1 Zn fxyy
65 -3.768040 1 Zn fxzz 21 3.085220 1 Zn px
15 1.865461 1 Zn px 9 1.775699 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134603D+01
MO Center= 1.7D-02, 1.6D-01, 3.7D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.357710 1 Zn dyy 47 -11.232720 1 Zn dzz
33 -8.642032 1 Zn dyy 35 8.541988 1 Zn dzz
95 -7.333788 1 Zn gxxzz 100 7.337607 1 Zn gyyyy
93 7.259039 1 Zn gxxyy 104 -7.255333 1 Zn gzzzz
110 -5.425203 1 Zn gxxzz 115 5.430807 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134604D+01
MO Center= 1.7D-02, 1.6D-01, 2.2D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591448 1 Zn dyz 34 -17.184795 1 Zn dyz
94 14.593485 1 Zn gxxyz 101 14.593577 1 Zn gyyyz
103 14.593620 1 Zn gyzzz 109 10.798955 1 Zn gxxyz
116 10.798883 1 Zn gyyyz 118 10.798850 1 Zn gyzzz
40 -9.562487 1 Zn dyz 52 0.297472 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136481D+01
MO Center= 1.7D-02, 1.6D-01, -3.0D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581896 1 Zn dxy 31 -17.237842 1 Zn dxy
91 14.593012 1 Zn gxxxy 96 14.595889 1 Zn gxyyy
98 14.595961 1 Zn gxyzz 106 10.828394 1 Zn gxxxy
111 10.824425 1 Zn gxyyy 113 10.824371 1 Zn gxyzz
37 -9.516003 1 Zn dxy 49 0.348053 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136510D+01
MO Center= 1.7D-02, 1.6D-01, 2.9D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582573 1 Zn dxz 32 -17.238281 1 Zn dxz
92 14.593467 1 Zn gxxxz 97 14.596315 1 Zn gxyyz
99 14.596387 1 Zn gxzzz 107 10.828647 1 Zn gxxxz
112 10.824698 1 Zn gxyyz 114 10.824644 1 Zn gxzzz
38 -9.516361 1 Zn dxz 50 0.348031 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140531D+01
MO Center= 1.7D-02, 1.6D-01, -5.7D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027410 1 Zn dxx 30 -10.009849 1 Zn dxx
102 -8.469339 1 Zn gyyzz 90 8.406429 1 Zn gxxxx
47 -6.610365 1 Zn dzz 45 -6.395913 1 Zn dyy
117 -6.347145 1 Zn gyyzz 105 6.268379 1 Zn gxxxx
36 -5.434348 1 Zn dxx 35 5.133184 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674055D+01
MO Center= 1.7D-02, 1.6D-01, 2.1D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978133 1 Zn gxxyy 110 27.979227 1 Zn gxxzz
117 27.972873 1 Zn gyyzz 30 -21.148323 1 Zn dxx
33 -21.147938 1 Zn dyy 35 -21.149669 1 Zn dzz
93 20.627894 1 Zn gxxyy 95 20.629350 1 Zn gxxzz
102 20.624407 1 Zn gyyzz 6 17.223460 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430592D+01
MO Center= 1.7D-02, 1.6D-01, -3.1D-14, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955935 1 Zn s 30 -26.473419 1 Zn dxx
33 -26.404154 1 Zn dyy 35 -26.404177 1 Zn dzz
108 25.679434 1 Zn gxxyy 110 25.679471 1 Zn gxxzz
117 25.652128 1 Zn gyyzz 3 20.813645 1 Zn s
6 20.207238 1 Zn s 5 -15.779183 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942636D+02
MO Center= -1.5D+00, 1.6D-01, 1.7D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.773323 2 S s 122 -1.580682 2 S s
120 -1.413180 2 S s 124 1.062992 2 S s
125 0.856026 2 S s 158 -0.809841 3 S s
123 0.778605 2 S s 159 0.720895 3 S s
157 0.645496 3 S s 145 -0.535087 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943405D+02
MO Center= 1.4D+00, 1.5D-01, 1.0D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.773717 3 S s 159 -1.582771 3 S s
157 -1.413256 3 S s 162 1.071070 3 S s
161 1.050115 3 S s 121 0.810459 2 S s
160 0.768112 3 S s 122 -0.724166 2 S s
120 -0.645630 2 S s 125 0.639575 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475183D+02
MO Center= 1.7D-02, 1.6D-01, 1.6D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913723D+01
MO Center= -2.2D+00, 1.7D-01, 9.0D-16, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654159 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910727D+01
MO Center= 2.2D+00, 1.5D-01, 6.7D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654163 3 S s 157 0.410920 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246545D+01
MO Center= 1.7D-02, 1.6D-01, -2.4D-13, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986481 1 Zn s 3 -0.045023 1 Zn s
4 0.033533 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744350D+01
MO Center= 1.7D-02, 1.6D-01, -3.9D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998881 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744274D+01
MO Center= 1.7D-02, 1.6D-01, 3.9D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998887 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744119D+01
MO Center= 1.7D-02, 1.6D-01, -1.4D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998855 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.218483D+00
MO Center= -2.2D+00, 1.7D-01, -1.6D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590850 2 S s 122 0.520974 2 S s
121 -0.320536 2 S s 120 -0.119600 2 S s
124 0.026667 2 S s
Vector 9 Occ=1.000000D+00 E=-8.188510D+00
MO Center= 2.2D+00, 1.5D-01, 1.4D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589596 3 S s 159 0.521817 3 S s
158 -0.320638 3 S s 157 -0.119630 3 S s
161 0.026834 3 S s
Vector 10 Occ=1.000000D+00 E=-6.176642D+00
MO Center= -2.2D+00, 1.7D-01, 4.0D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707351 2 S px 126 0.378186 2 S px
136 0.060153 2 S px
Vector 11 Occ=1.000000D+00 E=-6.175324D+00
MO Center= -2.2D+00, 1.7D-01, -6.6D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.708025 2 S py 127 0.377474 2 S py
137 0.059292 2 S py
Vector 12 Occ=1.000000D+00 E=-6.173862D+00
MO Center= -2.2D+00, 1.7D-01, 3.2D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707911 2 S pz 128 0.377809 2 S pz
138 0.058913 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.159051D+00
MO Center= 2.2D+00, 1.5D-01, -5.4D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707001 3 S py 164 0.378303 3 S py
174 0.059794 3 S py
Vector 14 Occ=1.000000D+00 E=-6.146010D+00
MO Center= 2.2D+00, 1.5D-01, -8.8D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707094 3 S px 163 0.378273 3 S px
173 0.060480 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141309D+00
MO Center= 2.2D+00, 1.5D-01, 8.4D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707593 3 S pz 165 0.378178 3 S pz
175 0.058827 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.098655D+00
MO Center= 1.6D-02, 1.6D-01, 6.2D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621994 1 Zn s 4 0.314985 1 Zn s
5 -0.145996 1 Zn s 30 0.145822 1 Zn dxx
33 0.146255 1 Zn dyy 35 0.145720 1 Zn dzz
6 0.087476 1 Zn s 48 0.069400 1 Zn dxx
51 0.069082 1 Zn dyy 53 0.069096 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.490920D+00
MO Center= 1.7D-02, 1.6D-01, -5.4D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984682 1 Zn py 19 -0.026564 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.488864D+00
MO Center= 1.7D-02, 1.6D-01, 5.7D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984794 1 Zn pz 20 -0.026582 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.487141D+00
MO Center= 1.7D-02, 1.6D-01, 8.7D-13, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985570 1 Zn px 18 -0.028057 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.250199D-01
MO Center= 1.5D+00, 1.5D-01, 1.3D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638146 3 S s 160 -0.328551 3 S s
162 0.275966 3 S s 30 0.225926 1 Zn dxx
159 -0.202842 3 S s 124 0.192842 2 S s
35 -0.105468 1 Zn dzz 33 -0.104389 1 Zn dyy
123 -0.101405 2 S s 125 0.098791 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951746D-01
MO Center= -1.5D+00, 1.6D-01, 4.5D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632129 2 S s 123 -0.326909 2 S s
125 0.281968 2 S s 161 -0.252735 3 S s
122 -0.208594 2 S s 160 0.127658 3 S s
30 0.124263 1 Zn dxx 121 0.095913 2 S s
162 -0.089956 3 S s 159 0.079353 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703204D-01
MO Center= 2.4D-02, 1.6D-01, 1.0D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631734 1 Zn dxy 49 0.226221 1 Zn dxy
177 0.043121 3 S py 43 0.033911 1 Zn dxy
140 -0.025692 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684929D-01
MO Center= 1.6D-02, 1.6D-01, -2.5D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.869001 1 Zn dyy 35 -0.782430 1 Zn dzz
51 0.109373 1 Zn dyy 53 -0.095384 1 Zn dzz
30 -0.082039 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684374D-01
MO Center= 1.7D-02, 1.6D-01, -6.8D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658627 1 Zn dyz 52 0.205658 1 Zn dyz
46 0.035561 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665260D-01
MO Center= 1.7D-02, 1.6D-01, -9.9D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632935 1 Zn dxz 50 0.226950 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033184 3 S pz
141 -0.030389 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620923D-01
MO Center= -1.0D-02, 1.6D-01, 1.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875880 1 Zn dxx 35 -0.533370 1 Zn dzz
33 -0.379199 1 Zn dyy 124 -0.176195 2 S s
161 -0.163052 3 S s 48 0.105986 1 Zn dxx
123 0.086178 2 S s 53 -0.082402 1 Zn dzz
160 0.077834 3 S s 176 -0.065614 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738978D-01
MO Center= -3.1D-01, 1.6D-01, -2.3D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356560 1 Zn s 139 -0.321744 2 S px
176 0.262042 3 S px 3 0.176609 1 Zn s
125 0.170690 2 S s 136 -0.169977 2 S px
35 -0.158908 1 Zn dzz 162 0.157117 3 S s
33 -0.151759 1 Zn dyy 173 0.135219 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294957D-01
MO Center= 2.7D-01, 1.6D-01, 2.4D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418550 3 S px 139 0.366422 2 S px
173 0.209271 3 S px 136 0.190282 2 S px
142 0.152854 2 S px 179 0.149198 3 S px
166 -0.144668 3 S px 15 -0.129545 1 Zn px
162 0.130148 3 S s 129 -0.129187 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269726D-01
MO Center= 2.0D+00, 1.5D-01, -4.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616231 3 S py 174 0.296492 3 S py
180 0.262516 3 S py 167 -0.203056 3 S py
31 -0.186347 1 Zn dxy 164 -0.106844 3 S py
171 -0.079781 3 S py 189 -0.058830 3 S dxy
16 0.051411 1 Zn py 19 0.046279 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669147D-01
MO Center= 5.1D-01, 1.6D-01, -2.2D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452114 3 S pz 141 0.337893 2 S pz
181 0.242393 3 S pz 175 0.218102 3 S pz
144 0.198140 2 S pz 138 0.164440 2 S pz
168 -0.150797 3 S pz 131 -0.113658 2 S pz
17 0.095812 1 Zn pz 20 0.084885 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248480D-01
MO Center= -5.4D-01, 1.6D-01, -1.6D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466541 2 S pz 178 -0.369446 3 S pz
32 0.256776 1 Zn dxz 144 0.255613 2 S pz
138 0.227889 2 S pz 181 -0.184030 3 S pz
175 -0.179090 3 S pz 131 -0.156325 2 S pz
168 0.122892 3 S pz 128 -0.082922 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099659D-01
MO Center= -2.0D+00, 1.7D-01, 3.7D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563803 2 S py 143 0.334585 2 S py
137 0.274034 2 S py 130 -0.189682 2 S py
31 0.185401 1 Zn dxy 127 -0.100703 2 S py
134 -0.085186 2 S py 16 0.069040 1 Zn py
177 -0.067211 3 S py 19 0.060604 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593570D-01
MO Center= -4.3D-02, 1.6D-01, 4.4D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484370 1 Zn s 7 -0.363517 1 Zn s
139 0.325981 2 S px 176 -0.320471 3 S px
30 -0.290680 1 Zn dxx 142 0.240266 2 S px
124 0.214038 2 S s 179 -0.206923 3 S px
161 0.203304 3 S s 136 0.157911 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115984D-01
MO Center= -4.2D-02, 1.6D-01, -4.6D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587115 1 Zn py 16 0.397326 1 Zn py
19 0.332842 1 Zn py 140 -0.212656 2 S py
143 -0.206607 2 S py 177 -0.186914 3 S py
180 -0.163492 3 S py 189 -0.145525 3 S dxy
152 0.126870 2 S dxy 137 -0.099831 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055816D-01
MO Center= -3.2D-02, 1.6D-01, 4.1D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601122 1 Zn pz 17 0.392499 1 Zn pz
20 0.329122 1 Zn pz 144 -0.212696 2 S pz
141 -0.208943 2 S pz 178 -0.207814 3 S pz
181 -0.188442 3 S pz 153 0.133888 2 S dxz
190 -0.122454 3 S dxz 138 -0.098360 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264778D-01
MO Center= -8.7D-01, 1.6D-01, 6.0D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096714 2 S s 7 -0.977115 1 Zn s
8 0.889339 1 Zn s 4 0.605459 1 Zn s
169 0.563789 3 S s 133 0.348616 2 S px
142 0.291972 2 S px 5 0.236093 1 Zn s
179 -0.237098 3 S px 170 -0.230423 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164401D-01
MO Center= 5.0D-01, 1.6D-01, 3.5D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572343 1 Zn px 169 0.566026 3 S s
162 -0.347302 3 S s 125 0.270581 2 S s
132 -0.256313 2 S s 8 0.246381 1 Zn s
161 -0.244440 3 S s 24 0.236732 1 Zn px
124 0.216336 2 S s 7 -0.210779 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917823D-02
MO Center= -1.5D-01, 1.6D-01, 4.7D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828761 1 Zn py 134 0.370812 2 S py
25 -0.303082 1 Zn py 171 0.253541 3 S py
16 -0.194322 1 Zn py 19 -0.160894 1 Zn py
189 0.121861 3 S dxy 152 -0.109203 2 S dxy
140 -0.102437 2 S py 177 -0.083814 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850367D-02
MO Center= -4.4D-01, 1.6D-01, -8.8D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841928 1 Zn pz 135 0.422045 2 S pz
26 -0.308739 1 Zn pz 17 -0.191406 1 Zn pz
172 0.186154 3 S pz 20 -0.158668 1 Zn pz
153 -0.118324 2 S dxz 141 -0.106168 2 S pz
190 0.095838 3 S dxz 178 -0.072302 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.145955D-02
MO Center= -9.7D-01, 1.6D-01, 1.4D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.590483 2 S px 132 0.960106 2 S s
169 -0.918324 3 S s 24 0.753020 1 Zn px
170 -0.608933 3 S px 179 0.444069 3 S px
7 0.403332 1 Zn s 8 -0.380744 1 Zn s
59 -0.372801 1 Zn dzz 57 -0.348155 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813169D-02
MO Center= 5.5D-02, 1.6D-01, 3.8D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216463 2 S py 171 -1.096342 3 S py
143 -0.375214 2 S py 180 0.283631 3 S py
55 0.199433 1 Zn dxy 140 -0.156842 2 S py
177 0.144530 3 S py 189 -0.102158 3 S dxy
137 -0.088104 2 S py 174 0.081833 3 S py
Vector 42 Occ=0.000000D+00 E=-5.607815D-02
MO Center= 1.0D-01, 1.6D-01, -1.5D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.300893 2 S pz 172 -1.039505 3 S pz
144 -0.398500 2 S pz 181 0.321862 3 S pz
29 -0.220249 1 Zn pz 56 0.185761 1 Zn dxz
141 -0.153060 2 S pz 178 0.141037 3 S pz
138 -0.088542 2 S pz 190 -0.082806 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.507646D-02
MO Center= 1.1D+00, 1.5D-01, 1.1D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.327693 2 S s 169 -5.181289 3 S s
24 4.404386 1 Zn px 170 2.492375 3 S px
133 2.105660 2 S px 142 0.641304 2 S px
27 0.499731 1 Zn px 179 0.424090 3 S px
15 0.365490 1 Zn px 59 0.208929 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984833D-02
MO Center= 5.1D-02, 1.6D-01, -5.3D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697278 1 Zn dyz 192 0.260777 3 S dyz
155 0.216204 2 S dyz 52 -0.164282 1 Zn dyz
40 -0.146309 1 Zn dyz 34 -0.121625 1 Zn dyz
186 0.066110 3 S dyz 149 0.054407 2 S dyz
116 -0.053987 1 Zn gyyyz 118 -0.054019 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947614D-02
MO Center= 5.2D-02, 1.6D-01, -4.1D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.174891 2 S s 59 -0.985677 1 Zn dzz
7 0.912669 1 Zn s 24 0.696507 1 Zn px
8 -0.681067 1 Zn s 57 0.659279 1 Zn dyy
169 -0.602211 3 S s 170 0.518475 3 S px
54 -0.295173 1 Zn dxx 133 0.235732 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314855D-02
MO Center= -3.8D-01, 1.6D-01, 6.5D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129682 1 Zn s 8 -3.532354 1 Zn s
54 -1.616947 1 Zn dxx 132 1.594744 2 S s
169 1.421187 3 S s 57 -1.248952 1 Zn dyy
59 -0.915491 1 Zn dzz 142 0.794744 2 S px
179 -0.728057 3 S px 133 -0.565090 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944969D-02
MO Center= 7.4D-02, 1.6D-01, -1.2D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.829988 3 S py 134 1.783241 2 S py
28 -1.641944 1 Zn py 25 -0.557733 1 Zn py
180 -0.497758 3 S py 143 -0.493795 2 S py
189 0.126860 3 S dxy 177 -0.116966 3 S py
152 -0.115710 2 S dxy 140 -0.113451 2 S py
Vector 48 Occ=0.000000D+00 E=-1.899540D-02
MO Center= 3.7D-01, 1.6D-01, -6.7D-08, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366755 1 Zn px 169 -2.355086 3 S s
132 2.038515 2 S s 125 -0.985519 2 S s
162 0.787168 3 S s 170 -0.613002 3 S px
7 -0.522282 1 Zn s 133 -0.391526 2 S px
8 0.362939 1 Zn s 179 0.265257 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794233D-02
MO Center= 2.6D-01, 1.6D-01, 1.6D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979329 3 S pz 135 1.692980 2 S pz
29 -1.634132 1 Zn pz 181 -0.618949 3 S pz
26 -0.556914 1 Zn pz 144 -0.437969 2 S pz
178 -0.122470 3 S pz 153 -0.120522 2 S dxz
190 0.107095 3 S dxz 141 -0.102613 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.237873D-04
MO Center= 3.6D-02, 1.6D-01, 8.2D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317463 1 Zn dxy 180 -0.866290 3 S py
143 0.853120 2 S py 189 -0.425989 3 S dxy
152 -0.367464 2 S dxy 171 0.338383 3 S py
134 -0.290011 2 S py 31 -0.201890 1 Zn dxy
183 -0.145245 3 S dxy 146 -0.129423 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.888313D-03
MO Center= 3.0D-02, 1.6D-01, -1.1D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367983 1 Zn dxz 181 -0.888866 3 S pz
144 0.879896 2 S pz 153 -0.396672 2 S dxz
135 -0.379547 2 S pz 190 -0.364983 3 S dxz
172 0.245477 3 S pz 32 -0.195707 1 Zn dxz
147 -0.136253 2 S dxz 184 -0.131663 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.193569D-02
MO Center= -1.9D-01, 1.6D-01, 4.0D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.539047 1 Zn s 169 -9.323220 3 S s
132 -7.782407 2 S s 133 -3.972018 2 S px
170 3.786284 3 S px 8 -1.730209 1 Zn s
59 -1.021482 1 Zn dzz 57 -0.997971 1 Zn dyy
179 0.646989 3 S px 24 0.550246 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.852519D-02
MO Center= 3.4D-01, 1.6D-01, 2.2D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.109511 2 S s 24 5.901695 1 Zn px
169 -4.586480 3 S s 7 -3.323612 1 Zn s
142 1.909808 2 S px 179 1.798757 3 S px
27 1.500795 1 Zn px 162 -1.042479 3 S s
125 1.026116 2 S s 15 1.011026 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.640040D-02
MO Center= 4.7D-02, 1.6D-01, -1.7D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679776 1 Zn py 16 -0.906766 1 Zn py
19 -0.739108 1 Zn py 134 -0.702737 2 S py
171 -0.698765 3 S py 28 -0.625504 1 Zn py
13 -0.303394 1 Zn py 88 0.276547 1 Zn fyzz
86 0.274432 1 Zn fyyy 81 0.233396 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.843367D-02
MO Center= 3.1D-02, 1.6D-01, 1.4D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680283 1 Zn pz 17 -0.912860 1 Zn pz
20 -0.744104 1 Zn pz 172 -0.722005 3 S pz
135 -0.690865 2 S pz 29 -0.620487 1 Zn pz
14 -0.304983 1 Zn pz 89 0.277300 1 Zn fzzz
87 0.275182 1 Zn fyyz 82 0.236143 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.752225D-02
MO Center= -7.1D-01, 1.6D-01, 4.5D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.239649 1 Zn px 169 -15.852680 3 S s
132 14.416572 2 S s 133 5.395303 2 S px
170 5.265163 3 S px 7 2.384374 1 Zn s
18 -0.972008 1 Zn px 179 0.758882 3 S px
27 0.733586 1 Zn px 162 -0.728374 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758653D-02
MO Center= 7.8D-01, 1.5D-01, 6.3D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.679056 3 S s 7 3.660365 1 Zn s
24 -3.281669 1 Zn px 170 -2.725758 3 S px
162 -2.631707 3 S s 125 -2.594832 2 S s
59 -2.533106 1 Zn dzz 132 -2.528955 2 S s
57 -2.479274 1 Zn dyy 142 -2.310732 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679768D-01
MO Center= 5.7D-01, 1.5D-01, -4.2D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323453 3 S py 171 -1.899660 3 S py
143 -1.754626 2 S py 134 1.278204 2 S py
177 -0.711246 3 S py 140 0.593853 2 S py
189 0.248811 3 S dxy 49 -0.163215 1 Zn dxy
28 0.144065 1 Zn py 174 -0.110974 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747868D-01
MO Center= -7.7D-01, 1.6D-01, 6.6D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.420797 2 S pz 135 -1.951108 2 S pz
181 -1.644925 3 S pz 172 1.176091 3 S pz
141 -0.776043 2 S pz 178 0.550358 3 S pz
153 -0.231798 2 S dxz 29 0.179642 1 Zn pz
50 0.165033 1 Zn dxz 138 -0.115378 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761449D-01
MO Center= -1.6D-01, 1.6D-01, -6.0D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.882730 1 Zn s 54 -7.410479 1 Zn dxx
59 -3.616416 1 Zn dzz 57 -3.537734 1 Zn dyy
142 3.497905 2 S px 179 -3.077841 3 S px
8 -2.829569 1 Zn s 162 2.781924 3 S s
125 2.698562 2 S s 132 2.522838 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775136D-01
MO Center= 8.0D-01, 1.5D-01, 7.0D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291349 3 S dyz 155 -0.842318 2 S dyz
186 0.285814 3 S dyz 58 -0.206005 1 Zn dyz
149 -0.181981 2 S dyz 84 0.161481 1 Zn fxyz
52 0.025956 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795746D-01
MO Center= 5.6D-01, 1.6D-01, -4.1D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.095693 1 Zn s 54 -2.958113 1 Zn dxx
57 -1.832935 1 Zn dyy 59 -1.655317 1 Zn dzz
142 1.320360 2 S px 8 -1.217597 1 Zn s
162 0.930980 3 S s 125 0.921627 2 S s
179 -0.811471 3 S px 133 -0.697684 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933235D-01
MO Center= -5.8D-01, 1.6D-01, 9.1D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280668 2 S py 134 2.208882 2 S py
171 1.773784 3 S py 180 -1.625752 3 S py
28 -0.914501 1 Zn py 140 0.666210 2 S py
152 0.614920 2 S dxy 189 -0.598338 3 S dxy
177 0.449508 3 S py 25 -0.231515 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.024994D-01
MO Center= 7.2D-01, 1.5D-01, -5.3D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393346 3 S pz 172 2.295545 3 S pz
135 1.713345 2 S pz 144 -1.611671 2 S pz
29 -0.910012 1 Zn pz 178 0.694072 3 S pz
190 -0.582428 3 S dxz 153 0.552831 2 S dxz
141 0.462478 2 S pz 26 -0.232510 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262716D-01
MO Center= -8.6D-01, 1.6D-01, -2.6D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293817 2 S dyz 192 0.831914 3 S dyz
58 -0.724222 1 Zn dyz 149 0.289772 2 S dyz
186 0.190843 3 S dyz 52 0.071594 1 Zn dyz
40 0.052579 1 Zn dyz 84 -0.031758 1 Zn fxyz
109 0.027647 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271275D-01
MO Center= -8.3D-01, 1.6D-01, 2.7D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.130379 3 S s 7 -0.852470 1 Zn s
24 -0.781434 1 Zn px 156 0.645815 2 S dzz
154 -0.639340 2 S dyy 57 0.519027 1 Zn dyy
132 -0.465695 2 S s 179 -0.446668 3 S px
191 -0.420364 3 S dyy 193 0.409656 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409507D-01
MO Center= 4.4D-01, 1.6D-01, -2.9D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561308 1 Zn px 169 -14.174351 3 S s
132 12.311088 2 S s 179 4.247050 3 S px
142 3.515621 2 S px 162 -1.770277 3 S s
27 1.673422 1 Zn px 170 1.531453 3 S px
133 1.339126 2 S px 125 1.031383 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621470D-01
MO Center= 5.9D-02, 1.6D-01, 2.9D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.594948 3 S py 143 1.430212 2 S py
171 -1.220755 3 S py 134 -1.151832 2 S py
189 -0.935137 3 S dxy 152 0.880101 2 S dxy
16 -0.477689 1 Zn py 28 0.449127 1 Zn py
140 -0.421535 2 S py 177 -0.412763 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745332D-01
MO Center= -1.2D-01, 1.6D-01, -7.1D-08, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469062 2 S pz 181 1.359412 3 S pz
172 -1.096042 3 S pz 135 -1.081429 2 S pz
153 1.000634 2 S dxz 190 -0.871064 3 S dxz
17 -0.467579 1 Zn pz 178 -0.410137 3 S pz
29 0.406907 1 Zn pz 141 -0.383945 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864879D-01
MO Center= -2.9D-01, 1.6D-01, 3.8D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.455504 1 Zn s 169 -8.632042 3 S s
132 -6.333122 2 S s 170 3.526064 3 S px
125 3.412312 2 S s 59 -2.742767 1 Zn dzz
57 -2.716932 1 Zn dyy 133 -2.466252 2 S px
24 2.006360 1 Zn px 124 -1.288287 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016150D-01
MO Center= 2.3D-01, 1.6D-01, 4.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.216769 1 Zn px 132 7.544899 2 S s
162 -6.483742 3 S s 125 5.987064 2 S s
169 -4.629705 3 S s 7 -3.767387 1 Zn s
133 2.727180 2 S px 161 1.927854 3 S s
124 -1.548592 2 S s 188 1.536653 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682078D-01
MO Center= -9.8D-02, 1.6D-01, -7.7D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699436 1 Zn dxy 180 -1.672601 3 S py
143 1.627980 2 S py 49 -1.256826 1 Zn dxy
152 1.015416 2 S dxy 189 0.916163 3 S dxy
31 0.577301 1 Zn dxy 171 0.526557 3 S py
134 -0.519452 2 S py 37 -0.340882 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778710D-01
MO Center= 1.9D-01, 1.6D-01, 7.0D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680440 1 Zn dxz 181 -1.724120 3 S pz
144 1.532408 2 S pz 50 -1.297039 1 Zn dxz
190 1.020306 3 S dxz 153 0.901737 2 S dxz
32 0.599201 1 Zn dxz 172 0.558007 3 S pz
135 -0.463870 2 S pz 38 -0.347069 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966228D-01
MO Center= 1.7D-02, 1.6D-01, 1.3D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.782014 1 Zn dxx 4 2.594735 1 Zn s
5 2.494635 1 Zn s 169 -2.037688 3 S s
59 1.805843 1 Zn dzz 57 1.793200 1 Zn dyy
132 -1.640402 2 S s 170 1.241029 3 S px
133 -1.069987 2 S px 162 -0.906038 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002321D-01
MO Center= 1.6D-02, 1.6D-01, -3.1D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710171 1 Zn dyz 58 -1.551054 1 Zn dyz
34 -1.364295 1 Zn dyz 40 0.659602 1 Zn dyz
109 0.275798 1 Zn gxxyz 116 0.275307 1 Zn gyyyz
118 0.274988 1 Zn gyzzz 46 -0.218782 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.003600D-01
MO Center= 1.6D-02, 1.6D-01, 4.1D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.367462 1 Zn dyy 53 -1.342280 1 Zn dzz
57 -0.828260 1 Zn dyy 59 0.722961 1 Zn dzz
35 0.701935 1 Zn dzz 33 -0.662004 1 Zn dyy
41 -0.340909 1 Zn dzz 39 0.318520 1 Zn dyy
162 -0.196788 3 S s 108 0.144551 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.435731D-01
MO Center= -4.3D-01, 1.6D-01, 3.2D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.538267 2 S s 162 12.608854 3 S s
54 -7.966710 1 Zn dxx 4 6.785673 1 Zn s
5 5.359644 1 Zn s 142 4.369253 2 S px
179 -3.638521 3 S px 59 2.702324 1 Zn dzz
124 -2.711693 2 S s 57 2.685717 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.639962D-01
MO Center= 3.6D-01, 1.6D-01, 1.1D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.044208 3 S s 125 -4.568243 2 S s
179 -3.312189 3 S px 15 -3.070853 1 Zn px
142 -2.563716 2 S px 18 -2.371881 1 Zn px
24 -1.879810 1 Zn px 4 1.719616 1 Zn s
161 -1.701083 3 S s 5 1.630487 1 Zn s
Vector 79 Occ=0.000000D+00 E= 6.054932D-01
MO Center= 9.0D-03, 1.6D-01, -7.7D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792206 1 Zn dxy 31 -1.293948 1 Zn dxy
55 -1.225509 1 Zn dxy 189 0.748159 3 S dxy
152 0.710403 2 S dxy 37 0.622422 1 Zn dxy
111 0.260696 1 Zn gxyyy 113 0.260261 1 Zn gxyzz
106 0.249728 1 Zn gxxxy 171 0.240266 3 S py
Vector 80 Occ=0.000000D+00 E= 6.139280D-01
MO Center= 4.5D-02, 1.6D-01, 6.5D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.770433 1 Zn dxz 32 -1.280222 1 Zn dxz
56 -1.179788 1 Zn dxz 190 0.788913 3 S dxz
153 0.704362 2 S dxz 38 0.613700 1 Zn dxz
112 0.257757 1 Zn gxyyz 114 0.257320 1 Zn gxzzz
107 0.246253 1 Zn gxxxz 172 0.240822 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.248218D-01
MO Center= 1.2D-01, 1.6D-01, 5.6D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.692486 1 Zn s 54 -12.593392 1 Zn dxx
162 8.973291 3 S s 5 -8.256109 1 Zn s
57 -7.642261 1 Zn dyy 59 -7.642066 1 Zn dzz
125 7.577640 2 S s 4 -6.419041 1 Zn s
3 -3.304906 1 Zn s 179 -3.310493 3 S px
Vector 82 Occ=0.000000D+00 E= 7.502108D-01
MO Center= 1.5D-02, 1.6D-01, 3.7D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.569265 1 Zn fxxy 16 1.553230 1 Zn py
25 -1.392680 1 Zn py 86 -1.386267 1 Zn fyyy
88 -1.382584 1 Zn fyzz 19 0.972832 1 Zn py
13 0.877991 1 Zn py 171 0.380949 3 S py
134 0.366825 2 S py 22 -0.353471 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.538697D-01
MO Center= 1.5D-02, 1.6D-01, -3.7D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.569260 1 Zn fxxz 17 1.552933 1 Zn pz
26 -1.390652 1 Zn pz 87 -1.388098 1 Zn fyyz
89 -1.383815 1 Zn fzzz 20 0.972303 1 Zn pz
14 0.877837 1 Zn pz 172 0.382850 3 S pz
135 0.365725 2 S pz 23 -0.353459 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.124885D-01
MO Center= 4.0D-02, 1.6D-01, 4.8D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.533093 1 Zn px 169 -7.121939 3 S s
132 6.284334 2 S s 170 2.181943 3 S px
15 -1.973323 1 Zn px 133 1.857127 2 S px
80 1.698687 1 Zn fxxx 83 1.667881 1 Zn fxyy
85 1.669649 1 Zn fxzz 125 1.620675 2 S s
Vector 85 Occ=0.000000D+00 E= 9.812646D-01
MO Center= 2.5D-02, 1.6D-01, 5.8D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.927072 1 Zn s 5 4.362787 1 Zn s
54 3.503010 1 Zn dxx 132 -2.811133 2 S s
7 2.636544 1 Zn s 162 2.503973 3 S s
48 -2.470049 1 Zn dxx 125 2.312848 2 S s
169 -2.150191 3 S s 57 1.886571 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.273475D+00
MO Center= -1.6D-01, 1.6D-01, 4.0D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.539207 2 S s 162 -7.707297 3 S s
24 3.152897 1 Zn px 151 -2.782239 2 S dxx
154 -2.784657 2 S dyy 156 -2.784374 2 S dzz
191 2.586642 3 S dyy 188 2.566185 3 S dxx
193 2.570365 3 S dzz 123 -1.137859 2 S s
Vector 87 Occ=0.000000D+00 E= 1.349216D+00
MO Center= 2.4D-01, 1.6D-01, -3.2D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.400378 1 Zn fxxy 180 -1.106715 3 S py
177 1.086898 3 S py 174 -1.001760 3 S py
143 -0.910781 2 S py 140 0.877576 2 S py
137 -0.814667 2 S py 171 0.767439 3 S py
134 0.660957 2 S py 86 -0.549966 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.361523D+00
MO Center= -1.5D-01, 1.6D-01, 3.3D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.446868 1 Zn fxxz 141 1.042419 2 S pz
144 -1.038575 2 S pz 138 -0.961597 2 S pz
181 -0.924464 3 S pz 178 0.866450 3 S pz
175 -0.817509 3 S pz 135 0.726134 2 S pz
172 0.663494 3 S pz 87 -0.596690 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.374638D+00
MO Center= 2.3D-02, 1.6D-01, -1.0D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.956576 1 Zn fxyz 74 -0.275114 1 Zn fxyz
186 -0.235160 3 S dyz 149 0.220550 2 S dyz
64 0.108762 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.374681D+00
MO Center= 2.3D-02, 1.6D-01, 1.5D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.988501 1 Zn fxyy 85 -1.967498 1 Zn fxzz
125 -0.237206 2 S s 7 -0.146762 1 Zn s
162 -0.142581 3 S s 73 -0.137373 1 Zn fxyy
75 0.137669 1 Zn fxzz 54 0.131765 1 Zn dxx
148 0.122005 2 S dyy 187 0.120700 3 S dzz
Vector 91 Occ=0.000000D+00 E= 1.382925D+00
MO Center= 1.7D-02, 1.6D-01, -3.1D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.460341 1 Zn fyzz 86 -0.820623 1 Zn fyyy
78 -0.166866 1 Zn fyzz 19 0.073768 1 Zn py
16 -0.069557 1 Zn py 68 0.067895 1 Zn fyzz
76 0.055328 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.382928D+00
MO Center= 1.7D-02, 1.6D-01, -3.5D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.443928 1 Zn fyyz 89 -0.836728 1 Zn fzzz
77 -0.167810 1 Zn fyyz 20 0.079019 1 Zn pz
67 0.067498 1 Zn fyyz 17 -0.063308 1 Zn pz
79 0.054363 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.436043D+00
MO Center= 7.7D-02, 1.6D-01, 1.8D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.663534 3 S s 125 12.675823 2 S s
7 6.878050 1 Zn s 54 -6.459240 1 Zn dxx
188 -3.805978 3 S dxx 151 -3.525901 2 S dxx
191 -3.268871 3 S dyy 193 -3.245427 3 S dzz
154 -3.018580 2 S dyy 156 -3.017475 2 S dzz
Vector 94 Occ=0.000000D+00 E= 1.448289D+00
MO Center= -1.5D-01, 1.6D-01, -2.7D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.462014 2 S py 177 -1.394365 3 S py
137 -1.307762 2 S py 174 1.224431 3 S py
143 -1.192781 2 S py 180 1.121585 3 S py
134 0.650789 2 S py 171 -0.597140 3 S py
49 0.432886 1 Zn dxy 55 -0.366189 1 Zn dxy
Vector 95 Occ=0.000000D+00 E= 1.465807D+00
MO Center= -3.2D-02, 1.6D-01, -6.6D-10, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.434281 2 S pz 178 -1.412222 3 S pz
138 -1.269759 2 S pz 175 1.262303 3 S pz
144 -1.147848 2 S pz 181 1.153384 3 S pz
172 -0.622500 3 S pz 135 0.616975 2 S pz
50 0.421873 1 Zn dxz 56 -0.365819 1 Zn dxz
Vector 96 Occ=0.000000D+00 E= 1.554514D+00
MO Center= -1.4D-01, 1.6D-01, 1.6D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.799945 1 Zn s 169 2.213139 3 S s
5 2.142451 1 Zn s 7 -2.032716 1 Zn s
24 -1.915942 1 Zn px 54 1.747272 1 Zn dxx
132 -1.701141 2 S s 142 -1.605516 2 S px
57 1.416031 1 Zn dyy 59 1.413966 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597471D+00
MO Center= 1.2D-01, 1.6D-01, -1.3D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.496713 1 Zn s 5 11.267543 1 Zn s
7 -9.499387 1 Zn s 54 8.786150 1 Zn dxx
57 7.446987 1 Zn dyy 59 7.449079 1 Zn dzz
3 6.988941 1 Zn s 48 5.954532 1 Zn dxx
51 5.187150 1 Zn dyy 53 5.184439 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.598965D+00
MO Center= -9.7D-02, 1.6D-01, 6.4D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.748135 1 Zn fxxy 140 -1.133288 2 S py
177 -1.072721 3 S py 137 0.932629 2 S py
143 0.932372 2 S py 174 0.861770 3 S py
180 0.865881 3 S py 134 -0.612772 2 S py
171 -0.582778 3 S py 88 -0.511011 1 Zn fyzz
Vector 99 Occ=0.000000D+00 E= 1.611622D+00
MO Center= 1.8D-01, 1.6D-01, 4.2D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.715865 1 Zn fxxz 178 -1.218208 3 S pz
141 -1.028592 2 S pz 175 0.995165 3 S pz
181 0.974187 3 S pz 144 0.855871 2 S pz
138 0.839850 2 S pz 172 -0.644390 3 S pz
135 -0.573451 2 S pz 89 -0.497833 1 Zn fzzz
Vector 100 Occ=0.000000D+00 E= 1.842337D+00
MO Center= -7.3D-02, 1.6D-01, -1.1D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.091035 1 Zn dxx 48 2.914769 1 Zn dxx
162 -2.499152 3 S s 139 -2.149162 2 S px
176 2.054535 3 S px 4 2.014256 1 Zn s
125 -1.943091 2 S s 3 1.459082 1 Zn s
136 1.137009 2 S px 173 -1.087127 3 S px
Vector 101 Occ=0.000000D+00 E= 1.879974D+00
MO Center= -1.7D+00, 1.7D-01, -4.4D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.794742 2 S dyz 155 -1.139060 2 S dyz
84 -0.678425 1 Zn fxyz 186 -0.619185 3 S dyz
192 0.390050 3 S dyz 58 0.090875 1 Zn dyz
Vector 102 Occ=0.000000D+00 E= 1.880359D+00
MO Center= -1.8D+00, 1.7D-01, -6.6D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.922124 2 S dyy 150 -0.900904 2 S dzz
154 -0.617204 2 S dyy 156 0.540445 2 S dzz
85 0.384322 1 Zn fxzz 83 -0.272442 1 Zn fxyy
185 -0.263757 3 S dyy 187 0.257362 3 S dzz
193 -0.181729 3 S dzz 169 -0.164722 3 S s
Vector 103 Occ=0.000000D+00 E= 1.887251D+00
MO Center= 1.7D+00, 1.5D-01, -1.8D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.802587 3 S dyz 192 -1.157188 3 S dyz
149 0.647338 2 S dyz 155 -0.419295 2 S dyz
84 0.358365 1 Zn fxyz 58 0.188536 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.888562D+00
MO Center= 1.7D+00, 1.5D-01, 1.4D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.911320 3 S dyy 187 -0.880325 3 S dzz
193 0.630190 3 S dzz 169 0.579274 3 S s
191 -0.519614 3 S dyy 24 -0.478489 1 Zn px
48 -0.449333 1 Zn dxx 139 0.445157 2 S px
85 -0.399241 1 Zn fxzz 7 -0.394986 1 Zn s
Vector 105 Occ=0.000000D+00 E= 1.962150D+00
MO Center= 2.6D-01, 1.6D-01, -1.0D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.087138 1 Zn px 169 -4.050959 3 S s
132 3.840544 2 S s 83 2.170387 1 Zn fxyy
125 2.160096 2 S s 85 2.133917 1 Zn fxzz
176 -1.738067 3 S px 15 -1.395318 1 Zn px
18 -1.046238 1 Zn px 142 0.976915 2 S px
Vector 106 Occ=0.000000D+00 E= 2.023235D+00
MO Center= -6.3D-01, 1.6D-01, -1.7D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.479014 2 S dxy 152 -1.238673 2 S dxy
81 1.075761 1 Zn fxxy 183 -1.045152 3 S dxy
189 0.904388 3 S dxy 86 -0.441434 1 Zn fyyy
88 -0.442473 1 Zn fyzz 16 0.248393 1 Zn py
19 0.231066 1 Zn py 177 -0.154934 3 S py
Vector 107 Occ=0.000000D+00 E= 2.029022D+00
MO Center= -1.7D+00, 1.7D-01, 4.5D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.785072 2 S dxz 153 -1.518033 2 S dxz
82 0.946474 1 Zn fxxz 184 -0.446680 3 S dxz
87 -0.387377 1 Zn fyyz 89 -0.388226 1 Zn fzzz
190 0.368820 3 S dxz 56 -0.366971 1 Zn dxz
50 -0.309953 1 Zn dxz 38 -0.280217 1 Zn dxz
Vector 108 Occ=0.000000D+00 E= 2.041325D+00
MO Center= 6.1D-01, 1.6D-01, 5.8D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.546903 3 S dxy 189 -1.391801 3 S dxy
146 1.146651 2 S dxy 152 -1.031215 2 S dxy
37 -0.966628 1 Zn dxy 49 -0.918310 1 Zn dxy
31 0.890934 1 Zn dxy 55 -0.643701 1 Zn dxy
180 0.449867 3 S py 143 -0.406496 2 S py
Vector 109 Occ=0.000000D+00 E= 2.063103D+00
MO Center= 1.7D+00, 1.5D-01, -3.6D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.808886 3 S dxz 190 -1.613646 3 S dxz
38 -1.056606 1 Zn dxz 32 0.959058 1 Zn dxz
50 -0.938817 1 Zn dxz 147 0.557485 2 S dxz
153 -0.543167 2 S dxz 82 -0.512770 1 Zn fxxz
56 -0.507916 1 Zn dxz 181 0.399251 3 S pz
Vector 110 Occ=0.000000D+00 E= 2.084235D+00
MO Center= 1.7D-02, 1.6D-01, -1.3D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.678398 1 Zn dyz 34 -3.924006 1 Zn dyz
52 2.358957 1 Zn dyz 109 1.509840 1 Zn gxxyz
116 1.508783 1 Zn gyyyz 118 1.510170 1 Zn gyzzz
46 -1.369988 1 Zn dyz 58 -0.786674 1 Zn dyz
94 0.212867 1 Zn gxxyz 101 0.213409 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.084278D+00
MO Center= 1.7D-02, 1.6D-01, 1.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.347343 1 Zn dyy 41 -2.330976 1 Zn dzz
33 -1.966843 1 Zn dyy 35 1.957113 1 Zn dzz
51 1.176928 1 Zn dyy 53 -1.182089 1 Zn dzz
115 0.757630 1 Zn gyyyy 108 0.753352 1 Zn gxxyy
110 -0.756458 1 Zn gxxzz 119 -0.751810 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.160138D+00
MO Center= 3.9D-02, 1.6D-01, -1.8D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.809837 1 Zn dxy 31 -4.081786 1 Zn dxy
49 2.742742 1 Zn dxy 111 1.540990 1 Zn gxyyy
113 1.542667 1 Zn gxyzz 106 1.530454 1 Zn gxxxy
43 -1.411900 1 Zn dxy 55 -1.354672 1 Zn dxy
180 0.304592 3 S py 143 -0.298958 2 S py
Vector 113 Occ=0.000000D+00 E= 2.165253D+00
MO Center= 6.0D-02, 1.6D-01, 1.8D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.782311 1 Zn dxz 32 -4.057097 1 Zn dxz
50 2.720977 1 Zn dxz 112 1.530022 1 Zn gxyyz
114 1.531699 1 Zn gxzzz 107 1.521315 1 Zn gxxxz
44 -1.403598 1 Zn dxz 56 -1.367457 1 Zn dxz
184 0.320396 3 S dxz 181 0.316413 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.219178D+00
MO Center= -2.6D-02, 1.6D-01, 2.8D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.722135 1 Zn dxx 4 -3.708036 1 Zn s
5 -3.264400 1 Zn s 176 2.424026 3 S px
139 -2.404100 2 S px 162 -2.331798 3 S s
125 -2.215745 2 S s 36 2.151190 1 Zn dxx
35 1.840685 1 Zn dzz 33 1.821643 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.314089D+00
MO Center= 5.8D-02, 1.6D-01, 8.6D-11, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.329881 1 Zn px 162 -2.268117 3 S s
125 2.044529 2 S s 18 1.780530 1 Zn px
85 -1.787788 1 Zn fxzz 83 -1.777815 1 Zn fxyy
176 1.580368 3 S px 139 1.282264 2 S px
188 -1.262866 3 S dxx 161 1.109696 3 S s
Vector 116 Occ=0.000000D+00 E= 2.473856D+00
MO Center= 4.5D-02, 1.6D-01, -1.2D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.429953 3 S s 125 4.166802 2 S s
54 -3.899974 1 Zn dxx 36 2.437699 1 Zn dxx
30 -2.245643 1 Zn dxx 7 -2.231972 1 Zn s
169 1.810840 3 S s 161 -1.535774 3 S s
132 1.376261 2 S s 179 -1.381767 3 S px
Vector 117 Occ=0.000000D+00 E= 3.578163D+00
MO Center= -2.0D-01, 1.6D-01, -2.4D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.508663 2 S s 124 5.469394 2 S s
161 -4.933610 3 S s 162 -4.952923 3 S s
151 -2.559165 2 S dxx 154 -2.512302 2 S dyy
156 -2.512284 2 S dzz 188 2.319743 3 S dxx
191 2.267803 3 S dyy 193 2.263451 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.692103D+00
MO Center= 1.3D-01, 1.6D-01, -1.4D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.732621 3 S s 125 8.159360 2 S s
7 5.769356 1 Zn s 161 5.283959 3 S s
124 4.973993 2 S s 54 -3.926078 1 Zn dxx
188 -3.279921 3 S dxx 191 -3.116870 3 S dyy
193 -3.112407 3 S dzz 151 -3.091506 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.736657D+00
MO Center= 1.7D-02, 1.6D-01, 2.1D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.465420 1 Zn fxxy 76 1.413140 1 Zn fyyy
78 1.408540 1 Zn fyzz 13 -1.218686 1 Zn py
86 -0.937086 1 Zn fyyy 88 -0.935170 1 Zn fyzz
81 -0.923830 1 Zn fxxy 16 0.543856 1 Zn py
25 -0.510104 1 Zn py 22 -0.398870 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.739803D+00
MO Center= 1.7D-02, 1.6D-01, -1.9D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.465081 1 Zn fxxz 77 1.414889 1 Zn fyyz
79 1.410284 1 Zn fzzz 14 -1.217803 1 Zn pz
87 -0.938403 1 Zn fyyz 89 -0.936478 1 Zn fzzz
82 -0.925048 1 Zn fxxz 17 0.544333 1 Zn pz
26 -0.510015 1 Zn pz 23 -0.398275 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940639D+00
MO Center= 5.9D-02, 1.6D-01, 1.7D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.359217 1 Zn px 132 1.692874 2 S s
162 -1.646976 3 S s 169 -1.640465 3 S s
161 -1.589438 3 S s 73 -1.519746 1 Zn fxyy
75 -1.511319 1 Zn fxzz 70 -1.240841 1 Zn fxxx
124 1.240260 2 S s 125 1.241459 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192769D+00
MO Center= 9.6D-03, 1.6D-01, -6.9D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.477010 1 Zn s 3 14.641483 1 Zn s
48 11.370418 1 Zn dxx 51 11.008902 1 Zn dyy
53 11.008649 1 Zn dzz 6 -10.599912 1 Zn s
5 9.306482 1 Zn s 7 -6.327166 1 Zn s
54 6.209688 1 Zn dxx 57 6.139234 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665318D+00
MO Center= 1.7D-02, 1.6D-01, 1.4D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836240 1 Zn fyyz 87 -1.564347 1 Zn fyyz
79 -0.943941 1 Zn fzzz 89 0.525015 1 Zn fzzz
67 0.158602 1 Zn fyyz 69 -0.052947 1 Zn fzzz
20 -0.038669 1 Zn pz 17 0.034102 1 Zn pz
74 0.025479 1 Zn fxyz
Vector 124 Occ=0.000000D+00 E= 4.665318D+00
MO Center= 1.7D-02, 1.6D-01, 1.4D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.834641 1 Zn fyzz 88 -1.563108 1 Zn fyzz
76 -0.945540 1 Zn fyyy 86 0.526254 1 Zn fyyy
68 0.158626 1 Zn fyzz 66 -0.052924 1 Zn fyyy
19 -0.038839 1 Zn py 16 0.034696 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.675356D+00
MO Center= 1.7D-02, 1.6D-01, 9.3D-12, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635296 1 Zn fxyz 84 -2.583007 1 Zn fxyz
64 0.259641 1 Zn fxyz 192 0.083093 3 S dyz
155 -0.074359 2 S dyz 186 -0.044168 3 S dyz
149 0.040888 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675366D+00
MO Center= 1.7D-02, 1.6D-01, 2.9D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.319652 1 Zn fxyy 75 -2.315618 1 Zn fxzz
83 -1.295582 1 Zn fxyy 85 1.287434 1 Zn fxzz
63 0.129852 1 Zn fxyy 65 -0.129788 1 Zn fxzz
191 0.044114 3 S dyy 193 -0.038993 3 S dzz
154 -0.038505 2 S dyy 156 0.035867 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790551D+00
MO Center= 1.8D-02, 1.6D-01, -5.5D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.968962 1 Zn fxxy 81 -1.802114 1 Zn fxxy
78 -0.770054 1 Zn fyzz 76 -0.758235 1 Zn fyyy
88 0.561569 1 Zn fyzz 86 0.555004 1 Zn fyyy
189 -0.278525 3 S dxy 152 0.256464 2 S dxy
61 0.169466 1 Zn fxxy 177 0.140716 3 S py
Vector 128 Occ=0.000000D+00 E= 4.793585D+00
MO Center= 1.9D-02, 1.6D-01, 5.5D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.969116 1 Zn fxxz 82 -1.803279 1 Zn fxxz
79 -0.764108 1 Zn fzzz 77 -0.752651 1 Zn fyyz
89 0.558749 1 Zn fzzz 87 0.552387 1 Zn fyyz
190 -0.279920 3 S dxz 153 0.256350 2 S dxz
62 0.169524 1 Zn fxxz 178 0.141851 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092470D+00
MO Center= 1.6D-02, 1.6D-01, -1.7D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.977696 1 Zn fxyy 85 1.985085 1 Zn fxzz
75 -1.717846 1 Zn fxzz 73 -1.704997 1 Zn fxyy
70 1.469982 1 Zn fxxx 15 -1.189953 1 Zn px
24 1.181323 1 Zn px 169 -1.079209 3 S s
162 1.067895 3 S s 132 0.912685 2 S s
Vector 130 Occ=0.000000D+00 E= 5.992984D+00
MO Center= 1.7D-02, 1.6D-01, -2.6D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.289767 1 Zn dyz 40 -3.932305 1 Zn dyz
109 -3.377520 1 Zn gxxyz 116 -3.392699 1 Zn gyyyz
118 -3.388724 1 Zn gyzzz 46 1.671720 1 Zn dyz
52 -1.348069 1 Zn dyz 58 0.400146 1 Zn dyz
94 -0.064924 1 Zn gxxyz 103 -0.062748 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.992995D+00
MO Center= 1.7D-02, 1.6D-01, -9.0D-12, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.650314 1 Zn dyy 35 -2.639443 1 Zn dzz
39 -1.978169 1 Zn dyy 41 1.954136 1 Zn dzz
115 -1.704819 1 Zn gyyyy 108 -1.694386 1 Zn gxxyy
110 1.683100 1 Zn gxxzz 119 1.685879 1 Zn gzzzz
45 0.843790 1 Zn dyy 47 -0.827926 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051123D+00
MO Center= 1.6D-02, 1.6D-01, -2.4D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519220 1 Zn dxy 37 -4.160906 1 Zn dxy
111 -3.509180 1 Zn gxyyy 113 -3.504053 1 Zn gxyzz
106 -3.414448 1 Zn gxxxy 43 1.752814 1 Zn dxy
49 -1.619985 1 Zn dxy 55 0.663241 1 Zn dxy
180 -0.110822 3 S py 143 0.108563 2 S py
Vector 133 Occ=0.000000D+00 E= 6.054340D+00
MO Center= 1.6D-02, 1.6D-01, 2.4D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.520386 1 Zn dxz 38 -4.162074 1 Zn dxz
112 -3.511398 1 Zn gxyyz 114 -3.506266 1 Zn gxzzz
107 -3.415633 1 Zn gxxxz 44 1.753279 1 Zn dxz
50 -1.620745 1 Zn dxz 56 0.663483 1 Zn dxz
181 -0.110812 3 S pz 144 0.108668 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213406D+00
MO Center= 1.9D-02, 1.6D-01, -1.2D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.596119 1 Zn dxx 36 -2.869656 1 Zn dxx
54 2.280887 1 Zn dxx 162 -2.188019 3 S s
105 -2.104761 1 Zn gxxxx 117 2.107141 1 Zn gyyzz
125 -1.907091 2 S s 35 -1.806428 1 Zn dzz
33 -1.787471 1 Zn dyy 48 -1.519442 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082400D+00
MO Center= 1.7D-02, 1.6D-01, -1.2D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.910277 1 Zn gyyzz 115 -0.851783 1 Zn gyyyy
102 -0.713384 1 Zn gyyzz 119 -0.693490 1 Zn gzzzz
108 0.551042 1 Zn gxxyy 4 -0.460816 1 Zn s
110 -0.414997 1 Zn gxxzz 48 -0.170491 1 Zn dxx
51 -0.166857 1 Zn dyy 53 -0.167506 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082425D+00
MO Center= 1.7D-02, 1.6D-01, -1.4D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.387071 1 Zn gyyyz 118 -3.067580 1 Zn gyzzz
109 -0.974913 1 Zn gxxyz 101 -0.521610 1 Zn gyyyz
103 0.471460 1 Zn gyzzz 94 0.149592 1 Zn gxxyz
112 0.054361 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084417D+00
MO Center= 1.7D-02, 1.6D-01, -2.6D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.736089 1 Zn gxyzz 111 -2.454207 1 Zn gxyyy
98 -1.035178 1 Zn gxyzz 96 0.378865 1 Zn gxyyy
106 0.223365 1 Zn gxxxy 108 -0.037045 1 Zn gxxyy
91 -0.033006 1 Zn gxxxy 110 0.030329 1 Zn gxxzz
117 -0.030215 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084425D+00
MO Center= 1.7D-02, 1.6D-01, 1.9D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.027252 1 Zn gxyyz 114 -2.168498 1 Zn gxzzz
97 -1.082324 1 Zn gxyyz 99 0.332558 1 Zn gxzzz
107 -0.186578 1 Zn gxxxz 109 0.067255 1 Zn gxxyz
116 -0.031725 1 Zn gyyyz 92 0.027526 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085043D+00
MO Center= 1.8D-02, 1.6D-01, -1.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.695330 1 Zn gxxyy 110 -3.628699 1 Zn gxxzz
119 0.702969 1 Zn gzzzz 117 -0.659219 1 Zn gyyzz
93 -0.575820 1 Zn gxxyy 95 0.550281 1 Zn gxxzz
115 -0.512074 1 Zn gyyyy 104 -0.111831 1 Zn gzzzz
102 0.095058 1 Zn gyyzz 100 0.076137 1 Zn gyyyy
Vector 140 Occ=0.000000D+00 E= 7.085062D+00
MO Center= 1.8D-02, 1.6D-01, -7.4D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.323682 1 Zn gxxyz 118 -1.644009 1 Zn gyzzz
94 -1.126047 1 Zn gxxyz 116 -0.785971 1 Zn gyyyz
103 0.253944 1 Zn gyzzz 101 0.121974 1 Zn gyyyz
112 -0.077845 1 Zn gxyyz 107 0.032806 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.095812D+00
MO Center= 1.8D-02, 1.6D-01, 7.3D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548162 1 Zn gxxxy 113 -2.963457 1 Zn gxyzz
111 -2.388367 1 Zn gxyyy 91 -0.528814 1 Zn gxxxy
98 0.470502 1 Zn gxyzz 96 0.382096 1 Zn gxyyy
31 -0.145295 1 Zn dxy 37 0.123227 1 Zn dxy
49 0.092328 1 Zn dxy 189 0.083927 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098089D+00
MO Center= 1.8D-02, 1.6D-01, -6.6D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549908 1 Zn gxxxz 114 -2.654502 1 Zn gxzzz
112 -2.174641 1 Zn gxyyz 92 -0.529136 1 Zn gxxxz
99 0.422810 1 Zn gxzzz 97 0.349058 1 Zn gxyyz
32 -0.144506 1 Zn dxz 38 0.122778 1 Zn dxz
50 0.092303 1 Zn dxz 190 0.084300 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178700D+00
MO Center= 1.7D-02, 1.6D-01, 2.6D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.870317 1 Zn gxxzz 108 2.759919 1 Zn gxxyy
105 -1.511373 1 Zn gxxxx 117 -0.979076 1 Zn gyyzz
3 0.745153 1 Zn s 48 -0.668825 1 Zn dxx
4 0.645752 1 Zn s 5 0.645042 1 Zn s
95 -0.608843 1 Zn gxxzz 93 -0.591975 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045232D+00
MO Center= 1.8D-02, 1.6D-01, -3.2D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.384231 1 Zn s 3 27.334450 1 Zn s
6 -24.372142 1 Zn s 48 20.214222 1 Zn dxx
51 19.800363 1 Zn dyy 53 19.799879 1 Zn dzz
108 -17.454346 1 Zn gxxyy 110 -17.455846 1 Zn gxxzz
117 -17.449129 1 Zn gyyzz 39 -11.917560 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.202404D+01
MO Center= -9.0D-01, 1.6D-01, 7.3D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.308346 2 S s 125 3.222097 2 S s
161 -2.827958 3 S s 122 -2.668954 2 S s
145 -2.034896 2 S dxx 148 -2.026031 2 S dyy
150 -2.025688 2 S dzz 159 1.737394 3 S s
162 -1.692878 3 S s 154 -1.507866 2 S dyy
Vector 146 Occ=0.000000D+00 E= 1.208652D+01
MO Center= 8.8D-01, 1.5D-01, 2.7D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.388145 3 S s 161 4.237152 3 S s
125 3.250721 2 S s 124 2.742618 2 S s
159 -2.668908 3 S s 7 2.236837 1 Zn s
182 -2.085390 3 S dxx 185 -2.080213 3 S dyy
187 -2.081727 3 S dzz 122 -1.736863 2 S s
Vector 147 Occ=0.000000D+00 E= 1.542231D+01
MO Center= 1.6D-02, 1.6D-01, 4.0D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.530610 1 Zn gxxyy 115 1.515218 1 Zn gyyyy
119 -1.461563 1 Zn gzzzz 110 -1.445208 1 Zn gxxzz
39 1.354312 1 Zn dyy 41 -1.320316 1 Zn dzz
95 0.935384 1 Zn gxxzz 104 0.927633 1 Zn gzzzz
100 -0.922968 1 Zn gyyyy 93 -0.912267 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542232D+01
MO Center= 1.6D-02, 1.6D-01, 1.1D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.975893 1 Zn gxxyz 116 2.977083 1 Zn gyyyz
118 2.976625 1 Zn gyzzz 40 2.674689 1 Zn dyz
94 -1.847701 1 Zn gxxyz 101 -1.851278 1 Zn gyyyz
103 -1.850013 1 Zn gyzzz 34 -1.482614 1 Zn dyz
52 0.677142 1 Zn dyz 46 0.423854 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546406D+01
MO Center= -1.4D-01, 1.6D-01, 2.6D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.907437 1 Zn py 22 6.742526 1 Zn py
71 -5.485031 1 Zn fxxy 76 -5.467445 1 Zn fyyy
78 -5.466108 1 Zn fyzz 16 4.083826 1 Zn py
81 -3.575665 1 Zn fxxy 86 -3.582451 1 Zn fyyy
88 -3.582995 1 Zn fyzz 19 2.832797 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546613D+01
MO Center= -1.5D-01, 1.6D-01, -2.7D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.253371 1 Zn pz 23 7.037561 1 Zn pz
72 -5.726353 1 Zn fxxz 77 -5.707045 1 Zn fyyz
79 -5.705672 1 Zn fzzz 17 4.262510 1 Zn pz
82 -3.731687 1 Zn fxxz 87 -3.739060 1 Zn fyyz
89 -3.739623 1 Zn fzzz 20 2.956793 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.546768D+01
MO Center= 1.8D-01, 1.6D-01, 2.8D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.082223 1 Zn py 22 10.302621 1 Zn py
71 -8.391175 1 Zn fxxy 76 -8.351774 1 Zn fyyy
78 -8.349409 1 Zn fyzz 16 6.238646 1 Zn py
81 -5.462982 1 Zn fxxy 86 -5.473548 1 Zn fyyy
88 -5.474499 1 Zn fyzz 19 4.327668 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547020D+01
MO Center= 1.8D-01, 1.6D-01, -3.1D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.848197 1 Zn pz 23 10.103100 1 Zn pz
72 -8.230099 1 Zn fxxz 77 -8.190855 1 Zn fyyz
79 -8.188561 1 Zn fzzz 17 6.117762 1 Zn pz
82 -5.356565 1 Zn fxxz 87 -5.367190 1 Zn fyyz
89 -5.368119 1 Zn fzzz 20 4.243887 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556928D+01
MO Center= -3.6D-02, 1.6D-01, -3.9D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.048107 1 Zn px 21 12.067687 1 Zn px
73 -9.965147 1 Zn fxyy 75 -9.949451 1 Zn fxzz
70 -9.664292 1 Zn fxxx 15 7.192637 1 Zn px
80 -6.316802 1 Zn fxxx 83 -6.216109 1 Zn fxyy
85 -6.222568 1 Zn fxzz 18 4.890278 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558495D+01
MO Center= 4.3D-02, 1.6D-01, -3.2D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.239256 1 Zn gyyzz 48 -1.621418 1 Zn dxx
119 1.626897 1 Zn gzzzz 115 1.612477 1 Zn gyyyy
6 1.543184 1 Zn s 12 1.401213 1 Zn px
36 -1.390065 1 Zn dxx 41 1.382790 1 Zn dzz
39 1.369962 1 Zn dyy 35 -1.274757 1 Zn dzz
Vector 155 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.609982 1 Zn fyyz 77 -1.490490 1 Zn fyyz
69 -0.866787 1 Zn fzzz 87 0.623618 1 Zn fyyz
79 0.512835 1 Zn fzzz 89 -0.197368 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, -1.5D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.605123 1 Zn fyzz 78 -1.514936 1 Zn fyzz
66 -0.871645 1 Zn fyyy 88 0.605465 1 Zn fyzz
76 0.488388 1 Zn fyyy 86 -0.215520 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.8D-02, 1.6D-01, -3.2D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.137969 1 Zn fxyy 65 -2.120470 1 Zn fxzz
75 1.299886 1 Zn fxzz 73 -1.158974 1 Zn fxyy
83 0.557722 1 Zn fxyy 85 -0.457216 1 Zn fxzz
12 -0.106734 1 Zn px 21 -0.090455 1 Zn px
70 0.076061 1 Zn fxxx 15 -0.056112 1 Zn px
Vector 158 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.8D-02, 1.6D-01, -1.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258585 1 Zn fxyz 74 -2.458942 1 Zn fxyz
84 1.014971 1 Zn fxyz 192 -0.026409 3 S dyz
Vector 159 Occ=0.000000D+00 E= 1.564530D+01
MO Center= 4.3D-02, 1.6D-01, -1.9D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.712467 1 Zn gxxyy 110 7.727907 1 Zn gxxzz
117 7.272223 1 Zn gyyzz 6 7.119329 1 Zn s
4 -4.771076 1 Zn s 30 -4.107333 1 Zn dxx
105 4.089031 1 Zn gxxxx 33 -3.791836 1 Zn dyy
35 -3.800096 1 Zn dzz 51 -3.700794 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566906D+01
MO Center= 1.6D-02, 1.6D-01, 6.7D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.707015 1 Zn fxxy 71 -1.357867 1 Zn fxxy
81 0.867039 1 Zn fxxy 68 -0.668211 1 Zn fyzz
66 -0.659303 1 Zn fyyy 78 0.649193 1 Zn fyzz
76 0.644017 1 Zn fyyy 13 -0.337044 1 Zn py
22 -0.308744 1 Zn py 16 -0.155363 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.567114D+01
MO Center= 1.6D-02, 1.6D-01, -6.6D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707656 1 Zn fxxz 72 -1.348272 1 Zn fxxz
82 0.873661 1 Zn fxxz 69 -0.663171 1 Zn fzzz
67 -0.654633 1 Zn fyyz 79 0.656389 1 Zn fzzz
77 0.651429 1 Zn fyyz 14 -0.351171 1 Zn pz
23 -0.320830 1 Zn pz 17 -0.162725 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.584040D+01
MO Center= 1.8D-02, 1.6D-01, 2.8D-12, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.998405 1 Zn px 70 -2.689898 1 Zn fxxx
21 2.342935 1 Zn px 83 -2.046070 1 Zn fxyy
85 -2.050575 1 Zn fxzz 15 1.889054 1 Zn px
65 -1.734105 1 Zn fxzz 63 -1.715447 1 Zn fxyy
18 1.294274 1 Zn px 60 0.989254 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.703159D+01
MO Center= -1.0D+00, 1.6D-01, -1.2D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.172596 2 S py 127 -1.031919 2 S py
137 -0.810842 2 S py 167 -0.720927 3 S py
164 0.634793 3 S py 140 0.501632 2 S py
174 0.495641 3 S py 143 -0.343498 2 S py
177 -0.302737 3 S py 134 0.198269 2 S py
Vector 164 Occ=0.000000D+00 E= 1.703516D+01
MO Center= -1.8D+00, 1.7D-01, 8.6D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.310330 2 S pz 128 -1.152654 2 S pz
138 -0.907329 2 S pz 141 0.563960 2 S pz
168 -0.422726 3 S pz 144 -0.392579 2 S pz
165 0.372655 3 S pz 175 0.288557 3 S pz
135 0.235508 2 S pz 178 -0.171824 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.705708D+01
MO Center= 9.9D-01, 1.5D-01, 4.8D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.173830 3 S py 164 -1.031630 3 S py
174 -0.816568 3 S py 130 0.722200 2 S py
127 -0.634369 2 S py 177 0.516979 3 S py
137 -0.505074 2 S py 180 -0.376731 3 S py
140 0.323374 2 S py 171 0.252391 3 S py
Vector 166 Occ=0.000000D+00 E= 1.707400D+01
MO Center= 1.8D+00, 1.5D-01, -2.6D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.311181 3 S pz 165 -1.152538 3 S pz
175 -0.911335 3 S pz 178 0.574015 3 S pz
131 0.424281 2 S pz 181 -0.412281 3 S pz
128 -0.372166 2 S pz 138 -0.298861 2 S pz
172 0.267764 3 S pz 141 0.195491 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.725405D+01
MO Center= -5.0D-01, 1.6D-01, 1.7D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.098119 2 S px 24 1.049214 1 Zn px
169 -1.005146 3 S s 126 0.949706 2 S px
12 -0.890145 1 Zn px 166 -0.870947 3 S px
132 0.859227 2 S s 136 0.849042 2 S px
163 0.754754 3 S px 139 -0.713256 2 S px
Vector 168 Occ=0.000000D+00 E= 1.744252D+01
MO Center= 4.9D-01, 1.6D-01, 9.0D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.562627 3 S s 125 1.438803 2 S s
166 -1.111707 3 S px 54 -0.990066 1 Zn dxx
176 -0.962523 3 S px 163 0.950699 3 S px
173 0.919665 3 S px 129 0.884559 2 S px
139 0.786918 2 S px 126 -0.754902 2 S px
Vector 169 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, -1.2D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.748047 1 Zn gyyzz 117 -3.113121 1 Zn gyyzz
100 -0.988623 1 Zn gyyyy 104 -0.924980 1 Zn gzzzz
115 0.545423 1 Zn gyyyy 119 0.511168 1 Zn gzzzz
93 0.196505 1 Zn gxxyy 95 -0.187467 1 Zn gxxzz
110 0.117361 1 Zn gxxzz 108 -0.091943 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, -1.2D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.894255 1 Zn gyyyz 103 -3.767454 1 Zn gyzzz
116 -2.118995 1 Zn gyyyz 118 2.050748 1 Zn gyzzz
94 -0.382521 1 Zn gxxyz 109 0.208515 1 Zn gxxyz
97 0.055190 1 Zn gxyyz 112 -0.030034 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.935024D+01
MO Center= 1.7D-02, 1.6D-01, -2.0D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.932763 1 Zn gxyzz 113 -4.318295 1 Zn gxyzz
96 -2.892534 1 Zn gxyyy 111 1.573096 1 Zn gxyyy
91 0.249904 1 Zn gxxxy 106 -0.137475 1 Zn gxxxy
93 -0.042267 1 Zn gxxyy 95 0.035589 1 Zn gxxzz
102 -0.035169 1 Zn gyyzz
Vector 172 Occ=0.000000D+00 E= 1.935024D+01
MO Center= 1.7D-02, 1.6D-01, -1.7D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.276688 1 Zn gxyyz 112 -4.503434 1 Zn gxyyz
99 -2.555169 1 Zn gxzzz 114 1.391527 1 Zn gxzzz
92 -0.205173 1 Zn gxxxz 107 0.112911 1 Zn gxxxz
94 0.077025 1 Zn gxxyz 109 -0.041927 1 Zn gxxyz
101 -0.036833 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935145D+01
MO Center= 1.7D-02, 1.6D-01, -1.6D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.412561 1 Zn gxxyy 95 -4.273825 1 Zn gxxzz
108 -2.403258 1 Zn gxxyy 110 2.324769 1 Zn gxxzz
104 0.756873 1 Zn gzzzz 100 -0.689988 1 Zn gyyyy
119 -0.412846 1 Zn gzzzz 115 0.373981 1 Zn gyyyy
102 -0.271935 1 Zn gyyzz 117 0.145567 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935147D+01
MO Center= 1.7D-02, 1.6D-01, -6.0D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.687888 1 Zn gxxyz 109 -4.728845 1 Zn gxxyz
103 -1.615869 1 Zn gyzzz 101 -1.278351 1 Zn gyyyz
118 0.878825 1 Zn gyzzz 116 0.695102 1 Zn gyyyz
97 -0.095126 1 Zn gxyyz 112 0.051768 1 Zn gxyyz
92 0.038885 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935834D+01
MO Center= 1.7D-02, 1.6D-01, 8.6D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.098933 1 Zn gxxxy 98 -3.557660 1 Zn gxyzz
96 -2.897541 1 Zn gxyyy 106 -2.250517 1 Zn gxxxy
113 1.923351 1 Zn gxyzz 111 1.564032 1 Zn gxyyy
93 -0.093704 1 Zn gxxyy 108 0.050834 1 Zn gxxyy
37 -0.037333 1 Zn dxy 189 -0.035090 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.936012D+01
MO Center= 1.7D-02, 1.6D-01, 1.5D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.101757 1 Zn gxxxz 99 -3.200290 1 Zn gxzzz
97 -2.658350 1 Zn gxyyz 107 -2.251981 1 Zn gxxxz
114 1.729025 1 Zn gxzzz 112 1.434020 1 Zn gxyyz
94 -0.078859 1 Zn gxxyz 109 0.043067 1 Zn gxxyz
38 -0.037292 1 Zn dxz 190 -0.035155 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941196D+01
MO Center= 1.7D-02, 1.6D-01, 1.2D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.936807 1 Zn gxxzz 93 3.778764 1 Zn gxxyy
110 -2.205341 1 Zn gxxzz 108 -2.119238 1 Zn gxxyy
90 -1.323942 1 Zn gxxxx 102 -0.990200 1 Zn gyyzz
105 0.755017 1 Zn gxxxx 104 -0.509140 1 Zn gzzzz
48 0.497430 1 Zn dxx 100 -0.482870 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488828D+01
MO Center= 1.7D-02, 1.6D-01, -2.7D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073096 1 Zn py 71 -4.078253 1 Zn fxxy
76 -4.082819 1 Zn fyyy 78 -4.082832 1 Zn fyzz
61 -3.744934 1 Zn fxxy 66 -3.743183 1 Zn fyyy
68 -3.743204 1 Zn fyzz 22 2.948054 1 Zn py
10 1.761049 1 Zn py 16 1.751353 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.489006D+01
MO Center= 1.7D-02, 1.6D-01, 2.7D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073528 1 Zn pz 72 -4.078535 1 Zn fxxz
77 -4.083117 1 Zn fyyz 79 -4.083086 1 Zn fzzz
62 -3.744982 1 Zn fxxz 67 -3.743212 1 Zn fyyz
69 -3.743248 1 Zn fzzz 23 2.948366 1 Zn pz
11 1.761090 1 Zn pz 17 1.751543 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502977D+01
MO Center= 1.7D-02, 1.6D-01, -7.8D-14, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.259876 1 Zn px 70 -4.232862 1 Zn fxxx
73 -4.185425 1 Zn fxyy 75 -4.185411 1 Zn fxzz
60 -3.752612 1 Zn fxxx 63 -3.768024 1 Zn fxyy
65 -3.768068 1 Zn fxzz 21 3.084982 1 Zn px
15 1.865330 1 Zn px 9 1.775689 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134648D+01
MO Center= 1.7D-02, 1.6D-01, 2.4D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.347290 1 Zn dyy 47 -11.243470 1 Zn dzz
33 -8.634494 1 Zn dyy 35 8.549806 1 Zn dzz
95 -7.325696 1 Zn gxxzz 100 7.330959 1 Zn gyyyy
93 7.267297 1 Zn gxxyy 104 -7.262205 1 Zn gzzzz
110 -5.418716 1 Zn gxxzz 115 5.426119 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134649D+01
MO Center= 1.7D-02, 1.6D-01, 2.2D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591443 1 Zn dyz 34 -17.184820 1 Zn dyz
94 14.593434 1 Zn gxxyz 101 14.593591 1 Zn gyyyz
103 14.593620 1 Zn gyzzz 109 10.799004 1 Zn gxxyz
116 10.798889 1 Zn gyyyz 118 10.798866 1 Zn gyzzz
40 -9.562469 1 Zn dyz 52 0.297482 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136529D+01
MO Center= 1.7D-02, 1.6D-01, -3.0D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581889 1 Zn dxy 31 -17.237872 1 Zn dxy
91 14.593010 1 Zn gxxxy 96 14.595904 1 Zn gxyyy
98 14.595914 1 Zn gxyzz 106 10.828412 1 Zn gxxxy
111 10.824431 1 Zn gxyyy 113 10.824419 1 Zn gxyzz
37 -9.515983 1 Zn dxy 49 0.348069 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136705D+01
MO Center= 1.7D-02, 1.6D-01, 3.0D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582553 1 Zn dxz 32 -17.238383 1 Zn dxz
92 14.593442 1 Zn gxxxz 97 14.596354 1 Zn gxyyz
99 14.596365 1 Zn gxzzz 107 10.828725 1 Zn gxxxz
112 10.824733 1 Zn gxyyz 114 10.824721 1 Zn gxzzz
38 -9.516283 1 Zn dxz 50 0.348074 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140571D+01
MO Center= 1.7D-02, 1.6D-01, -5.4D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027280 1 Zn dxx 30 -10.009419 1 Zn dxx
102 -8.470089 1 Zn gyyzz 90 8.406237 1 Zn gxxxx
47 -6.591416 1 Zn dzz 45 -6.415672 1 Zn dyy
117 -6.348125 1 Zn gyyzz 105 6.268054 1 Zn gxxxx
36 -5.434298 1 Zn dxx 35 5.119150 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674084D+01
MO Center= 1.7D-02, 1.6D-01, 3.5D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978285 1 Zn gxxyy 110 27.979933 1 Zn gxxzz
117 27.973011 1 Zn gyyzz 30 -21.148978 1 Zn dxx
33 -21.147680 1 Zn dyy 35 -21.150287 1 Zn dzz
93 20.627848 1 Zn gxxyy 95 20.630051 1 Zn gxxzz
102 20.624332 1 Zn gyyzz 6 17.223762 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430590D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955796 1 Zn s 30 -26.473078 1 Zn dxx
33 -26.403903 1 Zn dyy 35 -26.403829 1 Zn dzz
108 25.679044 1 Zn gxxyy 110 25.678999 1 Zn gxxzz
117 25.651737 1 Zn gyyzz 3 20.813599 1 Zn s
6 20.206993 1 Zn s 5 -15.779061 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942705D+02
MO Center= -1.2D+00, 1.6D-01, 1.9D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.712705 2 S s 122 -1.526531 2 S s
120 -1.364871 2 S s 124 1.027692 2 S s
158 -0.931183 3 S s 159 0.829177 3 S s
125 0.809478 2 S s 123 0.752921 2 S s
157 0.742181 3 S s 161 -0.567255 3 S s
Vector 189 Occ=0.000000D+00 E= 1.943398D+02
MO Center= 1.2D+00, 1.5D-01, -3.1D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.713123 3 S s 159 -1.528820 3 S s
157 -1.364967 3 S s 162 1.051943 3 S s
161 1.013104 3 S s 121 0.931781 2 S s
122 -0.832307 2 S s 120 -0.742304 2 S s
160 0.740975 3 S s 125 0.697530 2 S s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032113 0.299187 0.000000 0.000021 -0.000002 -0.000000
2 S -4.187721 0.316989 0.000000 -0.000010 0.000002 -0.000000
3 S 4.155607 0.279920 0.000000 -0.000011 -0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 23.15 |
----------------------------------------
| WALL | 0.04 | 24.80 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -2575.57785451 -2.2D-07 0.00001 0.00001 0.00160 0.00390 70799.5
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.23306 0.00001
2 Stretch 1 3 2.18208 -0.00001
3 Bend 2 1 3 179.97400 0.00000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.54D-06 2.51D-06 2.51D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5778545136 1.03D-04 2.34D-05 67206.6
Total DFT energy = -2575.577854513638
One electron energy = -4088.048199462335
Coulomb energy = 1373.917354732115
Exchange-Corr. energy = -122.281994150183
Nuclear repulsion energy = 260.834984366765
Numeric. integr. density = 60.999999956548
Total iterative time = 13.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475182D+02
MO Center= 1.7D-02, 1.6D-01, -3.3D-16, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914750D+01
MO Center= -2.2D+00, 1.7D-01, 7.7D-15, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654166 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910382D+01
MO Center= 2.2D+00, 1.5D-01, 3.6D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654161 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246622D+01
MO Center= 1.7D-02, 1.6D-01, -2.0D-13, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986446 1 Zn s 3 -0.045041 1 Zn s
4 0.033503 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744369D+01
MO Center= 1.7D-02, 1.6D-01, -4.9D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998883 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744350D+01
MO Center= 1.7D-02, 1.6D-01, 4.8D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998892 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744202D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-14, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998860 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.227764D+00
MO Center= -2.2D+00, 1.7D-01, 1.7D-13, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588993 2 S s 122 0.522344 2 S s
121 -0.320713 2 S s 120 -0.119651 2 S s
124 0.026782 2 S s
Vector 9 Occ=1.000000D+00 E=-8.185314D+00
MO Center= 2.2D+00, 1.5D-01, 9.8D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590234 3 S s 159 0.521365 3 S s
158 -0.320583 3 S s 157 -0.119614 3 S s
161 0.026773 3 S s
Vector 10 Occ=1.000000D+00 E=-6.196608D+00
MO Center= -2.2D+00, 1.7D-01, 5.6D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.706900 2 S py 127 0.378460 2 S py
137 0.059699 2 S py
Vector 11 Occ=1.000000D+00 E=-6.190112D+00
MO Center= -2.2D+00, 1.7D-01, -2.3D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707053 2 S pz 128 0.378568 2 S pz
138 0.059196 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.182710D+00
MO Center= -2.2D+00, 1.7D-01, 1.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707029 2 S px 126 0.378464 2 S px
136 0.060146 2 S px
Vector 13 Occ=1.000000D+00 E=-6.145839D+00
MO Center= 2.2D+00, 1.5D-01, -9.0D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707386 3 S pz 165 0.378399 3 S pz
175 0.058861 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.143830D+00
MO Center= 2.2D+00, 1.5D-01, 8.2D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707211 3 S px 163 0.378177 3 S px
173 0.060480 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141822D+00
MO Center= 2.2D+00, 1.5D-01, 2.9D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707911 3 S py 164 0.377513 3 S py
174 0.059433 3 S py
Vector 16 Occ=1.000000D+00 E=-5.099880D+00
MO Center= 1.6D-02, 1.6D-01, 7.6D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622059 1 Zn s 4 0.315081 1 Zn s
5 -0.146020 1 Zn s 30 0.145887 1 Zn dxx
33 0.145996 1 Zn dyy 35 0.145762 1 Zn dzz
6 0.087488 1 Zn s 48 0.069405 1 Zn dxx
51 0.069111 1 Zn dyy 53 0.069113 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.491292D+00
MO Center= 1.7D-02, 1.6D-01, -6.3D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984764 1 Zn py 19 -0.026559 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.490552D+00
MO Center= 1.7D-02, 1.6D-01, 5.9D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984897 1 Zn pz 20 -0.026607 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.488931D+00
MO Center= 1.7D-02, 1.6D-01, 5.8D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985633 1 Zn px 18 -0.028103 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.707772D-01
MO Center= -2.0D+00, 1.7D-01, 4.9D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714341 2 S s 123 -0.361420 2 S s
125 0.277052 2 S s 122 -0.220542 2 S s
30 0.136440 1 Zn dxx 121 0.102395 2 S s
154 0.063872 2 S dyy 33 -0.061168 1 Zn dyy
35 -0.061457 1 Zn dzz 139 0.056242 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947159D-01
MO Center= 1.8D+00, 1.5D-01, 4.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658239 3 S s 160 -0.341206 3 S s
162 0.296671 3 S s 159 -0.214083 3 S s
30 0.209528 1 Zn dxx 33 -0.101390 1 Zn dyy
124 -0.100765 2 S s 158 0.098786 3 S s
35 -0.098123 1 Zn dzz 188 0.069261 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715689D-01
MO Center= 1.2D-02, 1.6D-01, -7.3D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631388 1 Zn dxz 50 0.221752 1 Zn dxz
141 -0.042665 2 S pz 178 0.034299 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708271D-01
MO Center= 6.0D-03, 1.6D-01, 7.5D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631333 1 Zn dxy 49 0.224344 1 Zn dxy
140 -0.047894 2 S py 43 0.033789 1 Zn dxy
177 0.025421 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689530D-01
MO Center= 1.9D-02, 1.6D-01, -3.0D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884757 1 Zn dyy 35 -0.758522 1 Zn dzz
30 -0.120230 1 Zn dxx 51 0.111256 1 Zn dyy
53 -0.091265 1 Zn dzz 161 0.028219 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688596D-01
MO Center= 1.7D-02, 1.6D-01, -9.2D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658891 1 Zn dyz 52 0.204351 1 Zn dyz
46 0.035394 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641188D-01
MO Center= 1.0D-01, 1.6D-01, 1.3D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872924 1 Zn dxx 35 -0.565852 1 Zn dzz
33 -0.339028 1 Zn dyy 161 -0.197475 3 S s
124 -0.124020 2 S s 48 0.103820 1 Zn dxx
160 0.096385 3 S s 53 -0.084958 1 Zn dzz
139 0.082640 2 S px 159 0.062281 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842269D-01
MO Center= -1.2D+00, 1.6D-01, -5.7D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437673 2 S px 4 -0.337273 1 Zn s
136 0.217272 2 S px 125 -0.193387 2 S s
3 -0.164008 1 Zn s 35 0.162345 1 Zn dzz
33 0.153417 1 Zn dyy 129 -0.150972 2 S px
176 -0.144912 3 S px 162 -0.141893 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616440D-01
MO Center= -2.1D+00, 1.7D-01, -8.7D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631318 2 S py 137 0.304803 2 S py
143 0.249461 2 S py 130 -0.207473 2 S py
31 0.194452 1 Zn dxy 127 -0.109011 2 S py
134 -0.076908 2 S py 152 0.056016 2 S dxy
16 0.036982 1 Zn py 19 0.033699 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461584D-01
MO Center= -2.1D+00, 1.7D-01, -3.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620497 2 S pz 138 0.301332 2 S pz
144 0.259746 2 S pz 131 -0.204764 2 S pz
32 0.169509 1 Zn dxz 128 -0.107766 2 S pz
135 -0.079257 2 S pz 178 0.060571 3 S pz
153 0.053905 2 S dxz 181 0.042893 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.309997D-01
MO Center= 1.1D+00, 1.5D-01, -1.1D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454209 3 S px 139 0.288706 2 S px
173 0.234942 3 S px 179 0.171729 3 S px
166 -0.161508 3 S px 162 0.143732 3 S s
4 0.142024 1 Zn s 136 0.141236 2 S px
161 0.132480 3 S s 15 -0.116256 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900428D-01
MO Center= 2.0D+00, 1.5D-01, -7.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595672 3 S pz 175 0.291745 3 S pz
181 0.285732 3 S pz 32 -0.204506 1 Zn dxz
168 -0.198787 3 S pz 165 -0.105006 3 S pz
141 -0.083426 2 S pz 172 -0.079319 3 S pz
17 0.051730 1 Zn pz 190 -0.048462 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926591D-01
MO Center= 2.0D+00, 1.5D-01, 1.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556163 3 S py 180 0.331253 3 S py
174 0.268431 3 S py 167 -0.187037 3 S py
31 -0.178031 1 Zn dxy 164 -0.099198 3 S py
16 0.083327 1 Zn py 171 -0.083180 3 S py
19 0.073107 1 Zn py 140 -0.050930 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626883D-01
MO Center= -5.3D-02, 1.6D-01, 1.3D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474382 1 Zn s 139 0.322891 2 S px
176 -0.322949 3 S px 7 -0.320205 1 Zn s
30 -0.279270 1 Zn dxx 124 0.227871 2 S s
142 0.227219 2 S px 179 -0.207332 3 S px
161 0.192305 3 S s 173 -0.157981 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108391D-01
MO Center= -2.3D-02, 1.6D-01, 4.9D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585961 1 Zn pz 17 0.392207 1 Zn pz
20 0.329387 1 Zn pz 178 -0.191856 3 S pz
141 -0.178357 2 S pz 144 -0.162263 2 S pz
181 -0.161554 3 S pz 153 0.160604 2 S dxz
190 -0.130410 3 S dxz 175 -0.091174 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106433D-01
MO Center= 9.7D-03, 1.6D-01, -4.9D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587522 1 Zn py 16 0.391327 1 Zn py
19 0.327764 1 Zn py 177 -0.221576 3 S py
180 -0.193278 3 S py 140 -0.177508 2 S py
152 0.169527 2 S dxy 143 -0.167140 2 S py
189 -0.112667 3 S dxy 174 -0.103468 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293559D-01
MO Center= -1.4D+00, 1.6D-01, 1.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.397251 2 S s 7 -1.084371 1 Zn s
8 0.799257 1 Zn s 4 0.599530 1 Zn s
133 0.411356 2 S px 169 0.379297 3 S s
142 0.347200 2 S px 5 0.252406 1 Zn s
24 0.220587 1 Zn px 124 -0.213075 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169974D-01
MO Center= 9.0D-01, 1.5D-01, -2.5D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545832 1 Zn px 169 0.500218 3 S s
8 0.405274 1 Zn s 162 -0.370377 3 S s
24 0.323587 1 Zn px 7 -0.274925 1 Zn s
161 -0.230297 3 S s 4 0.222584 1 Zn s
125 0.221908 2 S s 124 0.217290 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021405D-02
MO Center= -8.2D-01, 1.6D-01, 5.1D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785634 1 Zn py 134 0.514910 2 S py
25 -0.319655 1 Zn py 16 -0.188250 1 Zn py
152 -0.165980 2 S dxy 19 -0.155730 1 Zn py
171 0.150244 3 S py 140 -0.121332 2 S py
55 0.103081 1 Zn dxy 189 0.083234 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.964982D-02
MO Center= -6.2D-01, 1.6D-01, -5.4D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804417 1 Zn pz 135 0.474880 2 S pz
26 -0.339392 1 Zn pz 17 -0.186459 1 Zn pz
172 0.185905 3 S pz 20 -0.154427 1 Zn pz
153 -0.150881 2 S dxz 141 -0.114635 2 S pz
190 0.098603 3 S dxz 178 -0.071502 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240780D-02
MO Center= -1.3D+00, 1.6D-01, -2.8D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675691 2 S px 132 1.467533 2 S s
169 -1.354602 3 S s 24 1.169793 1 Zn px
7 0.568097 1 Zn s 8 -0.513998 1 Zn s
179 0.488360 3 S px 59 -0.402604 1 Zn dzz
170 -0.388738 3 S px 57 -0.345326 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935291D-02
MO Center= 2.4D-01, 1.6D-01, -5.9D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230838 2 S pz 172 -1.005945 3 S pz
144 -0.307679 2 S pz 181 0.285492 3 S pz
29 -0.266920 1 Zn pz 56 0.194679 1 Zn dxz
141 -0.149991 2 S pz 178 0.144381 3 S pz
153 -0.093361 2 S dxz 138 -0.086216 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849746D-02
MO Center= 2.5D-01, 1.6D-01, 1.2D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274762 2 S py 171 -0.937303 3 S py
28 -0.381527 1 Zn py 143 -0.302999 2 S py
180 0.298221 3 S py 55 0.200668 1 Zn dxy
140 -0.149094 2 S py 177 0.147967 3 S py
152 -0.103120 2 S dxy 137 -0.086903 2 S py
Vector 43 Occ=0.000000D+00 E=-5.648065D-02
MO Center= 1.5D+00, 1.5D-01, -6.1D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.286140 2 S s 169 -4.805925 3 S s
24 4.199140 1 Zn px 170 2.531479 3 S px
133 1.767083 2 S px 142 0.798996 2 S px
27 0.558022 1 Zn px 8 -0.396115 1 Zn s
15 0.370635 1 Zn px 125 0.304988 2 S s
Vector 44 Occ=0.000000D+00 E=-4.261303D-02
MO Center= -1.1D-01, 1.6D-01, 2.9D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663962 1 Zn dyz 155 0.363900 2 S dyz
192 0.203355 3 S dyz 52 -0.166801 1 Zn dyz
40 -0.145953 1 Zn dyz 34 -0.115979 1 Zn dyz
149 0.088293 2 S dyz 116 -0.053950 1 Zn gyyyz
118 -0.053995 1 Zn gyzzz 186 0.053658 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208657D-02
MO Center= -1.3D-01, 1.6D-01, 5.9D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854488 1 Zn dyy 59 -0.799161 1 Zn dzz
132 -0.746936 2 S s 169 0.538412 3 S s
24 -0.485424 1 Zn px 133 -0.310193 2 S px
170 -0.255508 3 S px 156 -0.186603 2 S dzz
154 0.175473 2 S dyy 27 -0.101550 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475251D-02
MO Center= -6.3D-01, 1.6D-01, -1.8D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.404907 1 Zn s 8 -3.547408 1 Zn s
169 1.850227 3 S s 54 -1.608554 1 Zn dxx
59 -1.144633 1 Zn dzz 57 -1.120931 1 Zn dyy
133 -0.976900 2 S px 132 0.921271 2 S s
142 0.735451 2 S px 179 -0.724278 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138356D-02
MO Center= 6.0D-01, 1.6D-01, -3.7D-08, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.399767 3 S s 27 2.327277 1 Zn px
132 2.111750 2 S s 7 -1.263721 1 Zn s
125 -1.038187 2 S s 162 0.716159 3 S s
170 -0.687778 3 S px 8 0.669877 1 Zn s
54 0.435069 1 Zn dxx 179 0.356216 3 S px
Vector 48 Occ=0.000000D+00 E=-2.002057D-02
MO Center= 2.4D-01, 1.6D-01, 2.6D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961684 3 S pz 29 -1.630284 1 Zn pz
135 1.557339 2 S pz 181 -0.642249 3 S pz
26 -0.515196 1 Zn pz 144 -0.305246 2 S pz
56 0.206449 1 Zn dxz 153 -0.165835 2 S dxz
178 -0.126854 3 S pz 141 -0.096659 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894524D-02
MO Center= 3.7D-01, 1.5D-01, -2.1D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054930 3 S py 28 -1.610343 1 Zn py
134 1.449262 2 S py 180 -0.741088 3 S py
25 -0.501746 1 Zn py 55 0.278973 1 Zn dxy
143 -0.236930 2 S py 152 -0.185733 2 S dxy
177 -0.143164 3 S py 174 -0.092532 3 S py
Vector 50 Occ=0.000000D+00 E=-1.937972D-03
MO Center= 6.0D-02, 1.6D-01, 9.5D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.260111 1 Zn dxy 143 0.850126 2 S py
180 -0.796978 3 S py 134 -0.586723 2 S py
152 -0.481061 2 S dxy 189 -0.323823 3 S dxy
25 0.260592 1 Zn py 31 -0.196407 1 Zn dxy
28 0.175659 1 Zn py 146 -0.154592 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.619316D-03
MO Center= 4.3D-02, 1.6D-01, -9.3D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267770 1 Zn dxz 144 0.846802 2 S pz
181 -0.814811 3 S pz 135 -0.490166 2 S pz
153 -0.457038 2 S dxz 190 -0.368474 3 S dxz
32 -0.195702 1 Zn dxz 147 -0.149480 2 S dxz
29 0.136914 1 Zn pz 26 0.134167 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163683D-02
MO Center= -8.6D-02, 1.6D-01, 5.1D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.407960 1 Zn s 169 -9.895855 3 S s
132 -7.166341 2 S s 170 3.923798 3 S px
133 -3.794775 2 S px 8 -1.682775 1 Zn s
24 1.069765 1 Zn px 57 -1.007389 1 Zn dyy
59 -0.987949 1 Zn dzz 179 0.687788 3 S px
Vector 53 Occ=0.000000D+00 E= 3.517313D-02
MO Center= 3.1D-01, 1.6D-01, 1.9D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.332186 2 S s 24 5.118173 1 Zn px
7 -4.068971 1 Zn s 169 -3.869894 3 S s
142 1.872169 2 S px 179 1.699134 3 S px
27 1.463165 1 Zn px 125 1.094935 2 S s
170 -1.066370 3 S px 15 0.987754 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674738D-02
MO Center= 1.6D-02, 1.5D-01, -1.9D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677936 1 Zn py 16 -0.911379 1 Zn py
171 -0.753917 3 S py 19 -0.742715 1 Zn py
134 -0.665550 2 S py 28 -0.614421 1 Zn py
13 -0.304386 1 Zn py 88 0.278234 1 Zn fyzz
86 0.275598 1 Zn fyyy 81 0.236055 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.821356D-02
MO Center= 2.4D-02, 1.6D-01, 1.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684478 1 Zn pz 17 -0.910113 1 Zn pz
20 -0.741637 1 Zn pz 172 -0.741730 3 S pz
135 -0.689455 2 S pz 29 -0.603876 1 Zn pz
14 -0.304253 1 Zn pz 89 0.278257 1 Zn fzzz
87 0.275688 1 Zn fyyz 82 0.235578 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.411574D-02
MO Center= -1.7D+00, 1.7D-01, 1.6D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.282639 1 Zn px 132 14.271659 2 S s
169 -14.283409 3 S s 133 5.593615 2 S px
170 4.268082 3 S px 7 2.174193 1 Zn s
162 -1.328519 3 S s 179 1.243316 3 S px
59 -1.036154 1 Zn dzz 57 -1.001139 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864411D-02
MO Center= 1.8D+00, 1.5D-01, -2.0D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.979948 3 S s 24 6.792794 1 Zn px
132 5.718710 2 S s 170 3.890786 3 S px
7 -2.997536 1 Zn s 162 2.446255 3 S s
125 2.350076 2 S s 57 2.280357 1 Zn dyy
59 2.283981 1 Zn dzz 142 2.104130 2 S px
Vector 58 Occ=0.000000D+00 E= 1.342948D-01
MO Center= -1.6D+00, 1.7D-01, -2.1D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451775 2 S dyz 58 -0.495889 1 Zn dyz
192 -0.438935 3 S dyz 149 0.332737 2 S dyz
84 -0.126802 1 Zn fxyz 186 -0.093436 3 S dyz
52 0.039713 1 Zn dyz 40 0.036355 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.349010D-01
MO Center= -1.7D+00, 1.7D-01, 5.8D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744909 2 S dyy 156 -0.708243 2 S dzz
7 0.539594 1 Zn s 57 -0.418051 1 Zn dyy
142 -0.255044 2 S px 169 -0.243936 3 S s
162 -0.234452 3 S s 193 0.228052 3 S dzz
179 0.220528 3 S px 4 -0.201150 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587663D-01
MO Center= -1.8D+00, 1.6D-01, -5.2D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758418 2 S py 134 -2.450054 2 S py
140 -0.815891 2 S py 180 -0.811278 3 S py
28 0.482634 1 Zn py 171 0.394596 3 S py
152 -0.391164 2 S dxy 177 0.332538 3 S py
49 0.147850 1 Zn dxy 25 0.132275 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619175D-01
MO Center= -1.4D+00, 1.6D-01, 5.0D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.640937 2 S pz 135 -2.269081 2 S pz
181 -1.201378 3 S pz 141 -0.791495 2 S pz
172 0.758340 3 S pz 178 0.421268 3 S pz
29 0.356392 1 Zn pz 153 -0.332991 2 S dxz
50 0.149464 1 Zn dxz 138 -0.124698 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755333D-01
MO Center= -4.4D-01, 1.6D-01, 3.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.616565 1 Zn s 54 -7.933452 1 Zn dxx
57 -3.917860 1 Zn dyy 59 -3.902333 1 Zn dzz
142 3.704639 2 S px 179 -3.157253 3 S px
8 -3.042835 1 Zn s 162 3.045950 3 S s
125 2.575112 2 S s 132 2.390156 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924550D-01
MO Center= 1.3D+00, 1.5D-01, -8.8D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575946 3 S pz 172 2.409003 3 S pz
135 1.282264 2 S pz 144 -1.011575 2 S pz
29 -0.852293 1 Zn pz 178 0.729975 3 S pz
190 -0.634389 3 S dxz 153 0.593810 2 S dxz
141 0.275393 2 S pz 56 0.219309 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.989015D-01
MO Center= 1.6D+00, 1.5D-01, 5.3D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730429 3 S py 171 -2.443648 3 S py
134 -0.935808 2 S py 177 -0.797591 3 S py
28 0.779682 1 Zn py 189 0.616268 3 S dxy
152 -0.589614 2 S dxy 143 0.573894 2 S py
55 -0.370864 1 Zn dxy 25 0.183170 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234354D-01
MO Center= 1.7D+00, 1.5D-01, 1.0D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483561 3 S dyz 58 -0.664694 1 Zn dyz
155 0.409351 2 S dyz 186 0.328667 3 S dyz
149 0.101269 2 S dyz 84 0.092708 1 Zn fxyz
52 0.071546 1 Zn dyz 40 0.049247 1 Zn dyz
109 0.025736 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274286D-01
MO Center= 1.8D+00, 1.5D-01, 1.4D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.220951 3 S s 7 -0.938340 1 Zn s
24 -0.937410 1 Zn px 193 -0.755709 3 S dzz
191 0.723184 3 S dyy 132 -0.643682 2 S s
59 0.564482 1 Zn dzz 179 -0.508933 3 S px
142 -0.309346 2 S px 156 -0.195815 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400816D-01
MO Center= 4.3D-01, 1.6D-01, 1.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.585654 1 Zn px 169 -14.290248 3 S s
132 12.263429 2 S s 179 4.266998 3 S px
142 3.501854 2 S px 162 -1.851748 3 S s
27 1.677796 1 Zn px 170 1.573626 3 S px
133 1.307791 2 S px 54 0.998827 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.573068D-01
MO Center= -1.7D-01, 1.6D-01, -2.7D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683755 2 S pz 181 1.448459 3 S pz
172 -1.256127 3 S pz 135 -1.247778 2 S pz
153 0.987902 2 S dxz 190 -0.764047 3 S dxz
56 0.484589 1 Zn dxz 17 -0.479513 1 Zn pz
29 0.475266 1 Zn pz 178 -0.455979 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574864D-01
MO Center= -2.5D-01, 1.6D-01, 2.2D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.771005 2 S py 180 1.376636 3 S py
134 -1.264103 2 S py 171 -1.260717 3 S py
152 1.029321 2 S dxy 55 0.774916 1 Zn dxy
189 -0.677748 3 S dxy 177 -0.487603 3 S py
28 0.482797 1 Zn py 16 -0.465233 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796559D-01
MO Center= -4.6D-01, 1.6D-01, -6.8D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.194392 1 Zn s 169 -9.693084 3 S s
125 4.893158 2 S s 24 4.836025 1 Zn px
132 -3.932566 2 S s 170 3.928750 3 S px
57 -2.593046 1 Zn dyy 59 -2.589707 1 Zn dzz
124 -1.660823 2 S s 133 -1.575213 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025151D-01
MO Center= 5.0D-01, 1.6D-01, -1.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.358447 1 Zn px 132 9.020970 2 S s
7 -8.269236 1 Zn s 162 -6.233117 3 S s
125 5.059390 2 S s 133 3.212200 2 S px
169 -2.205493 3 S s 161 1.958811 3 S s
188 1.600189 3 S dxx 57 1.314567 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679708D-01
MO Center= 3.5D-01, 1.6D-01, 8.6D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684619 1 Zn dxz 181 -1.785089 3 S pz
144 1.515219 2 S pz 50 -1.230344 1 Zn dxz
190 1.082528 3 S dxz 153 0.839252 2 S dxz
172 0.597085 3 S pz 32 0.564335 1 Zn dxz
135 -0.453511 2 S pz 38 -0.335475 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711910D-01
MO Center= 5.5D-01, 1.5D-01, -7.8D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624298 1 Zn dxy 180 -1.804501 3 S py
143 1.433416 2 S py 49 -1.250183 1 Zn dxy
189 1.148116 3 S dxy 152 0.746603 2 S dxy
171 0.616109 3 S py 31 0.577289 1 Zn dxy
134 -0.411308 2 S py 37 -0.336568 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.900998D-01
MO Center= -1.5D-01, 1.6D-01, -3.3D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.504189 1 Zn dxx 4 2.559376 1 Zn s
5 2.405481 1 Zn s 169 -2.128611 3 S s
132 -1.789151 2 S s 57 1.670636 1 Zn dyy
59 1.648529 1 Zn dzz 133 -1.258460 2 S px
170 1.237422 3 S px 162 -0.999370 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019508D-01
MO Center= 1.6D-02, 1.6D-01, -1.8D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709823 1 Zn dyz 58 -1.548054 1 Zn dyz
34 -1.363289 1 Zn dyz 40 0.659048 1 Zn dyz
109 0.275760 1 Zn gxxyz 116 0.275373 1 Zn gyyyz
118 0.275000 1 Zn gyzzz 46 -0.218604 1 Zn dyz
103 0.025126 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.020864D-01
MO Center= 1.6D-02, 1.6D-01, 5.5D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.369882 1 Zn dyy 53 -1.339511 1 Zn dzz
57 -0.811628 1 Zn dyy 59 0.736567 1 Zn dzz
35 0.697713 1 Zn dzz 33 -0.665204 1 Zn dyy
41 -0.338508 1 Zn dzz 39 0.320350 1 Zn dyy
162 -0.188725 3 S s 125 -0.145678 2 S s
Vector 77 Occ=0.000000D+00 E= 5.385770D-01
MO Center= -9.0D-01, 1.6D-01, 9.3D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.244883 2 S s 162 11.291910 3 S s
54 -8.291647 1 Zn dxx 4 6.056926 1 Zn s
142 4.884548 2 S px 5 4.619087 1 Zn s
179 -2.960739 3 S px 124 -2.920184 2 S s
59 2.148156 1 Zn dzz 57 2.126192 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.609012D-01
MO Center= 9.3D-01, 1.5D-01, 2.5D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.821222 3 S s 179 -3.770623 3 S px
4 3.617850 1 Zn s 5 3.368212 1 Zn s
7 -2.900301 1 Zn s 15 -2.866655 1 Zn px
57 2.275561 1 Zn dyy 59 2.275942 1 Zn dzz
18 -2.213824 1 Zn px 125 -2.219655 2 S s
Vector 79 Occ=0.000000D+00 E= 6.066754D-01
MO Center= 9.3D-02, 1.6D-01, -7.5D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792028 1 Zn dxy 31 -1.293839 1 Zn dxy
55 -1.229070 1 Zn dxy 189 0.801098 3 S dxy
152 0.650126 2 S dxy 37 0.623624 1 Zn dxy
111 0.261386 1 Zn gxyyy 113 0.260858 1 Zn gxyzz
106 0.250458 1 Zn gxxxy 171 0.230358 3 S py
Vector 80 Occ=0.000000D+00 E= 6.085905D-01
MO Center= 6.5D-02, 1.6D-01, 7.1D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.802765 1 Zn dxz 32 -1.297180 1 Zn dxz
56 -1.249941 1 Zn dxz 190 0.772395 3 S dxz
153 0.658586 2 S dxz 38 0.624576 1 Zn dxz
112 0.262390 1 Zn gxyyz 114 0.261856 1 Zn gxzzz
107 0.251571 1 Zn gxxxz 172 0.232955 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.250153D-01
MO Center= 2.1D-01, 1.6D-01, 1.9D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.549114 1 Zn s 54 -12.455009 1 Zn dxx
162 9.324482 3 S s 5 -8.198266 1 Zn s
57 -7.581694 1 Zn dyy 59 -7.586268 1 Zn dzz
125 6.947814 2 S s 4 -6.381235 1 Zn s
179 -3.476915 3 S px 3 -3.277539 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.512782D-01
MO Center= 1.7D-02, 1.6D-01, 3.8D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.567368 1 Zn fxxy 16 1.552668 1 Zn py
25 -1.391339 1 Zn py 86 -1.386676 1 Zn fyyy
88 -1.382426 1 Zn fyzz 19 0.972465 1 Zn py
13 0.877998 1 Zn py 171 0.384470 3 S py
134 0.363265 2 S py 22 -0.353391 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.552636D-01
MO Center= 1.6D-02, 1.6D-01, -3.6D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.567774 1 Zn fxxz 17 1.551936 1 Zn pz
26 -1.388330 1 Zn pz 87 -1.388339 1 Zn fyyz
89 -1.383462 1 Zn fzzz 20 0.971539 1 Zn pz
14 0.877596 1 Zn pz 172 0.382382 3 S pz
135 0.363010 2 S pz 23 -0.353339 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.113639D-01
MO Center= 7.8D-02, 1.6D-01, 3.7D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.527184 1 Zn px 169 -7.128502 3 S s
132 6.268252 2 S s 170 2.191005 3 S px
15 -1.991709 1 Zn px 133 1.864817 2 S px
80 1.706025 1 Zn fxxx 83 1.675372 1 Zn fxyy
85 1.669206 1 Zn fxzz 125 1.618486 2 S s
Vector 85 Occ=0.000000D+00 E= 9.794460D-01
MO Center= 2.4D-02, 1.6D-01, 3.8D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.884034 1 Zn s 5 4.323765 1 Zn s
54 3.459116 1 Zn dxx 132 -2.853510 2 S s
7 2.710357 1 Zn s 48 -2.474559 1 Zn dxx
125 2.479417 2 S s 162 2.437459 3 S s
169 -2.148662 3 S s 57 1.856410 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.264574D+00
MO Center= -4.8D-01, 1.6D-01, -4.7D-10, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.717990 2 S s 162 -6.476572 3 S s
24 3.153428 1 Zn px 151 -3.085348 2 S dxx
154 -3.053087 2 S dyy 156 -3.045574 2 S dzz
191 2.290578 3 S dyy 193 2.295118 3 S dzz
188 2.222834 3 S dxx 123 -1.220859 2 S s
Vector 87 Occ=0.000000D+00 E= 1.341276D+00
MO Center= -7.9D-01, 1.6D-01, -2.8D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.377730 2 S py 143 -1.315200 2 S py
81 1.290529 1 Zn fxxy 137 -1.238229 2 S py
134 0.882681 2 S py 180 -0.715383 3 S py
177 0.608910 3 S py 174 -0.584770 3 S py
171 0.554665 3 S py 86 -0.511326 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.345788D+00
MO Center= -5.2D-01, 1.6D-01, 3.1D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.329280 1 Zn fxxz 141 1.260204 2 S pz
144 -1.221974 2 S pz 138 -1.138023 2 S pz
135 0.834082 2 S pz 181 -0.836260 3 S pz
178 0.754350 3 S pz 175 -0.709060 3 S pz
172 0.622896 3 S pz 87 -0.546341 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.376340D+00
MO Center= 1.6D-02, 1.6D-01, 5.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.951178 1 Zn fxyz 74 -0.273821 1 Zn fxyz
149 0.243219 2 S dyz 186 -0.228709 3 S dyz
64 0.108672 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.376385D+00
MO Center= 1.6D-02, 1.6D-01, -2.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.987340 1 Zn fxyy 85 -1.963264 1 Zn fxzz
125 0.211213 2 S s 162 0.201579 3 S s
73 -0.137259 1 Zn fxyy 7 0.136301 1 Zn s
75 0.136496 1 Zn fxzz 150 -0.131210 2 S dzz
185 -0.121778 3 S dyy 54 -0.117625 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 1.384838D+00
MO Center= 1.7D-02, 1.6D-01, -1.7D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.458472 1 Zn fyzz 86 -0.822046 1 Zn fyyy
78 -0.166113 1 Zn fyzz 19 0.074291 1 Zn py
16 -0.069112 1 Zn py 68 0.067878 1 Zn fyzz
76 0.055289 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.384840D+00
MO Center= 1.7D-02, 1.6D-01, -1.6D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.447801 1 Zn fyyz 89 -0.832661 1 Zn fzzz
77 -0.167363 1 Zn fyyz 20 0.077666 1 Zn pz
67 0.067596 1 Zn fyyz 17 -0.064521 1 Zn pz
79 0.054036 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.432421D+00
MO Center= 4.7D-01, 1.6D-01, -2.2D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.222735 3 S s 125 12.032750 2 S s
7 6.902886 1 Zn s 54 -6.464976 1 Zn dxx
188 -4.011332 3 S dxx 191 -3.449206 3 S dyy
193 -3.456796 3 S dzz 151 -3.287899 2 S dxx
132 -2.830544 2 S s 154 -2.803767 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.442860D+00
MO Center= 1.8D-01, 1.6D-01, -7.5D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.453454 3 S pz 141 1.353246 2 S pz
175 1.304052 3 S pz 181 1.215406 3 S pz
138 -1.181255 2 S pz 144 -1.073844 2 S pz
172 -0.668506 3 S pz 135 0.564790 2 S pz
82 -0.423449 1 Zn fxxz 50 0.419676 1 Zn dxz
Vector 95 Occ=0.000000D+00 E= 1.445997D+00
MO Center= 2.5D-01, 1.6D-01, 6.3D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.422858 3 S py 140 -1.291790 2 S py
174 -1.295948 3 S py 180 -1.207450 3 S py
137 1.118361 2 S py 143 1.014052 2 S py
171 0.669562 3 S py 81 0.661459 1 Zn fxxy
134 -0.525614 2 S py 49 -0.397890 1 Zn dxy
Vector 96 Occ=0.000000D+00 E= 1.550152D+00
MO Center= -2.8D-01, 1.6D-01, -3.5D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.156832 1 Zn s 5 2.393502 1 Zn s
169 2.232295 3 S s 7 -2.106203 1 Zn s
24 -1.955471 1 Zn px 132 -1.763995 2 S s
54 1.661808 1 Zn dxx 142 -1.561708 2 S px
57 1.551381 1 Zn dyy 59 1.552627 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597702D+00
MO Center= 1.3D-01, 1.6D-01, 2.1D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.438940 1 Zn s 5 11.216624 1 Zn s
7 -9.442700 1 Zn s 54 8.784977 1 Zn dxx
57 7.416886 1 Zn dyy 59 7.416427 1 Zn dzz
3 6.974052 1 Zn s 48 5.966564 1 Zn dxx
51 5.176135 1 Zn dyy 53 5.173630 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.600667D+00
MO Center= 3.4D-01, 1.6D-01, -8.1D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.756089 1 Zn fxxz 178 -1.251515 3 S pz
175 1.020980 3 S pz 181 0.995896 3 S pz
141 -0.917596 2 S pz 144 0.771108 2 S pz
138 0.737167 2 S pz 172 -0.651495 3 S pz
135 -0.521833 2 S pz 89 -0.511069 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.602186D+00
MO Center= 5.3D-01, 1.6D-01, -3.6D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.711672 1 Zn fxxy 177 -1.344961 3 S py
174 1.110347 3 S py 180 1.067848 3 S py
140 -0.840736 2 S py 143 0.716705 2 S py
171 -0.692468 3 S py 137 0.670232 2 S py
88 -0.497749 1 Zn fyzz 86 -0.492413 1 Zn fyyy
Vector 100 Occ=0.000000D+00 E= 1.832278D+00
MO Center= -1.5D+00, 1.6D-01, -4.2D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.963644 1 Zn dxx 48 1.761302 1 Zn dxx
162 -1.628660 3 S s 139 -1.336921 2 S px
125 -1.288375 2 S s 4 1.280321 1 Zn s
176 1.210053 3 S px 3 0.913079 1 Zn s
148 0.864335 2 S dyy 169 -0.816591 3 S s
Vector 101 Occ=0.000000D+00 E= 1.834871D+00
MO Center= -2.2D+00, 1.7D-01, -2.0D-11, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.901457 2 S dyz 155 -1.221572 2 S dyz
84 -0.588557 1 Zn fxyz 58 0.147095 1 Zn dyz
186 -0.042588 3 S dyz
Vector 102 Occ=0.000000D+00 E= 1.839269D+00
MO Center= -9.7D-01, 1.6D-01, 4.3D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.421319 1 Zn dxx 48 2.298325 1 Zn dxx
162 -1.975842 3 S s 139 -1.749553 2 S px
176 1.597660 3 S px 4 1.533823 1 Zn s
125 -1.511147 2 S s 3 1.129971 1 Zn s
169 -1.025183 3 S s 136 0.911801 2 S px
Vector 103 Occ=0.000000D+00 E= 1.902609D+00
MO Center= 2.2D+00, 1.5D-01, 1.1D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.907018 3 S dyz 192 -1.217899 3 S dyz
84 0.530678 1 Zn fxyz 58 0.151298 1 Zn dyz
149 0.073562 2 S dyz 155 -0.055493 2 S dyz
Vector 104 Occ=0.000000D+00 E= 1.904230D+00
MO Center= 2.2D+00, 1.5D-01, -2.8D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.958375 3 S dzz 185 0.945570 3 S dyy
191 -0.608816 3 S dyy 193 0.607506 3 S dzz
83 0.369968 1 Zn fxyy 24 0.238599 1 Zn px
169 -0.234733 3 S s 85 -0.160059 1 Zn fxzz
132 0.149526 2 S s 139 -0.103944 2 S px
Vector 105 Occ=0.000000D+00 E= 1.961892D+00
MO Center= 4.0D-01, 1.6D-01, -2.6D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.041671 1 Zn px 169 -3.946440 3 S s
132 3.882327 2 S s 125 2.164511 2 S s
85 2.141518 1 Zn fxzz 83 2.118337 1 Zn fxyy
176 -1.842924 3 S px 15 -1.375527 1 Zn px
18 -1.030959 1 Zn px 188 1.002479 3 S dxx
Vector 106 Occ=0.000000D+00 E= 2.001058D+00
MO Center= -1.9D+00, 1.7D-01, 9.5D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.837042 2 S dxy 152 -1.578161 2 S dxy
81 0.900103 1 Zn fxxy 55 -0.456620 1 Zn dxy
49 -0.393026 1 Zn dxy 86 -0.366863 1 Zn fyyy
88 -0.367796 1 Zn fyzz 37 -0.357684 1 Zn dxy
31 0.345803 1 Zn dxy 143 -0.310537 2 S py
Vector 107 Occ=0.000000D+00 E= 2.010504D+00
MO Center= -1.9D+00, 1.7D-01, -9.4D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.820561 2 S dxz 153 -1.559814 2 S dxz
82 0.923279 1 Zn fxxz 56 -0.425426 1 Zn dxz
87 -0.376667 1 Zn fyyz 89 -0.377551 1 Zn fzzz
50 -0.362409 1 Zn dxz 38 -0.327619 1 Zn dxz
32 0.317918 1 Zn dxz 144 -0.291720 2 S pz
Vector 108 Occ=0.000000D+00 E= 2.055690D+00
MO Center= 1.8D+00, 1.5D-01, -4.1D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.842525 3 S dxz 190 -1.641269 3 S dxz
38 -0.948884 1 Zn dxz 32 0.864857 1 Zn dxz
50 -0.864707 1 Zn dxz 82 -0.595466 1 Zn fxxz
56 -0.503015 1 Zn dxz 153 -0.417492 2 S dxz
147 0.413471 2 S dxz 181 0.387922 3 S pz
Vector 109 Occ=0.000000D+00 E= 2.060847D+00
MO Center= 1.9D+00, 1.5D-01, 3.5D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.853053 3 S dxy 189 -1.646868 3 S dxy
37 -0.993387 1 Zn dxy 31 0.900476 1 Zn dxy
49 -0.880960 1 Zn dxy 81 -0.628267 1 Zn fxxy
55 -0.460739 1 Zn dxy 180 0.369074 3 S py
111 -0.354709 1 Zn gxyyy 113 -0.354884 1 Zn gxyzz
Vector 110 Occ=0.000000D+00 E= 2.085245D+00
MO Center= 1.7D-02, 1.6D-01, -2.6D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.677759 1 Zn dyz 34 -3.923597 1 Zn dyz
52 2.359019 1 Zn dyz 109 1.509266 1 Zn gxxyz
116 1.508137 1 Zn gyyyz 118 1.509628 1 Zn gyzzz
46 -1.369721 1 Zn dyz 58 -0.786528 1 Zn dyz
94 0.212953 1 Zn gxxyz 101 0.213384 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.085279D+00
MO Center= 1.7D-02, 1.6D-01, 2.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351109 1 Zn dyy 41 -2.326520 1 Zn dzz
33 -1.969305 1 Zn dyy 35 1.954198 1 Zn dzz
51 1.177091 1 Zn dyy 53 -1.181957 1 Zn dzz
115 0.759264 1 Zn gyyyy 108 0.753576 1 Zn gxxyy
110 -0.755645 1 Zn gxxzz 119 -0.749568 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.161317D+00
MO Center= 6.3D-02, 1.6D-01, -2.0D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.790210 1 Zn dxy 31 -4.064265 1 Zn dxy
49 2.726149 1 Zn dxy 111 1.533666 1 Zn gxyyy
113 1.535447 1 Zn gxyzz 106 1.524150 1 Zn gxxxy
43 -1.405978 1 Zn dxy 55 -1.359378 1 Zn dxy
183 0.318164 3 S dxy 180 0.313337 3 S py
Vector 113 Occ=0.000000D+00 E= 2.164345D+00
MO Center= 5.3D-02, 1.6D-01, 2.0D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.800069 1 Zn dxz 32 -4.073747 1 Zn dxz
50 2.736070 1 Zn dxz 112 1.535752 1 Zn gxyyz
114 1.537541 1 Zn gxzzz 107 1.526013 1 Zn gxxxz
44 -1.408715 1 Zn dxz 56 -1.354440 1 Zn dxz
181 0.308459 3 S pz 144 -0.295887 2 S pz
Vector 114 Occ=0.000000D+00 E= 2.215164D+00
MO Center= -2.6D-01, 1.6D-01, -2.4D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.660883 1 Zn dxx 4 -3.715852 1 Zn s
5 -3.275924 1 Zn s 139 -2.512763 2 S px
125 -2.394232 2 S s 176 2.283553 3 S px
162 -2.156086 3 S s 36 2.097421 1 Zn dxx
35 1.827258 1 Zn dzz 33 1.803881 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.309352D+00
MO Center= 1.5D-01, 1.6D-01, -6.5D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.323649 1 Zn px 162 -2.287697 3 S s
125 1.915920 2 S s 18 1.777194 1 Zn px
83 -1.780289 1 Zn fxyy 85 -1.781791 1 Zn fxzz
176 1.755864 3 S px 188 -1.366581 3 S dxx
124 -1.108346 2 S s 139 1.103285 2 S px
Vector 116 Occ=0.000000D+00 E= 2.472083D+00
MO Center= 2.0D-01, 1.6D-01, -4.3D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.539628 3 S s 125 3.953018 2 S s
54 -3.879096 1 Zn dxx 36 2.446293 1 Zn dxx
7 -2.266840 1 Zn s 30 -2.261676 1 Zn dxx
169 1.818916 3 S s 161 -1.574479 3 S s
179 -1.428355 3 S px 132 1.392969 2 S s
Vector 117 Occ=0.000000D+00 E= 3.564324D+00
MO Center= -8.6D-01, 1.6D-01, -4.5D-13, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.854832 2 S s 124 6.209133 2 S s
161 -4.017296 3 S s 162 -3.432558 3 S s
151 -3.038453 2 S dxx 154 -2.982826 2 S dyy
156 -2.980918 2 S dzz 123 -2.566030 2 S s
145 -2.312497 2 S dxx 148 -2.307032 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.687230D+00
MO Center= 7.8D-01, 1.5D-01, -1.2D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.380368 3 S s 125 7.205281 2 S s
161 5.993397 3 S s 7 5.655348 1 Zn s
124 4.026204 2 S s 54 -3.879747 1 Zn dxx
188 -3.609666 3 S dxx 191 -3.422531 3 S dyy
193 -3.424076 3 S dzz 160 -2.727887 3 S s
Vector 119 Occ=0.000000D+00 E= 3.737214D+00
MO Center= 1.7D-02, 1.6D-01, 2.1D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.464715 1 Zn fxxy 76 1.413003 1 Zn fyyy
78 1.408029 1 Zn fyzz 13 -1.218123 1 Zn py
86 -0.937381 1 Zn fyyy 88 -0.935530 1 Zn fyzz
81 -0.924303 1 Zn fxxy 16 0.544119 1 Zn py
25 -0.510056 1 Zn py 22 -0.398511 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.740222D+00
MO Center= 1.7D-02, 1.6D-01, -1.9D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464899 1 Zn fxxz 77 1.414289 1 Zn fyyz
79 1.409319 1 Zn fzzz 14 -1.216529 1 Zn pz
87 -0.939043 1 Zn fyyz 89 -0.937183 1 Zn fzzz
82 -0.925869 1 Zn fxxz 17 0.544985 1 Zn pz
26 -0.509985 1 Zn pz 23 -0.397470 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940151D+00
MO Center= 8.0D-02, 1.6D-01, 1.3D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.355652 1 Zn px 162 -1.791387 3 S s
132 1.733002 2 S s 161 -1.671253 3 S s
169 -1.600158 3 S s 73 -1.518110 1 Zn fxyy
75 -1.509750 1 Zn fxzz 70 -1.241747 1 Zn fxxx
12 1.180022 1 Zn px 124 1.122932 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192995D+00
MO Center= 1.0D-02, 1.6D-01, -4.7D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.478064 1 Zn s 3 14.642581 1 Zn s
48 11.370462 1 Zn dxx 51 11.010241 1 Zn dyy
53 11.009934 1 Zn dzz 6 -10.601179 1 Zn s
5 9.306912 1 Zn s 7 -6.328311 1 Zn s
54 6.212665 1 Zn dxx 57 6.139879 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665596D+00
MO Center= 1.7D-02, 1.6D-01, 1.9D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.833835 1 Zn fyzz 88 -1.563121 1 Zn fyzz
76 -0.946299 1 Zn fyyy 86 0.526870 1 Zn fyyy
68 0.158665 1 Zn fyzz 66 -0.052998 1 Zn fyyy
19 -0.038937 1 Zn py 16 0.034699 1 Zn py
Vector 124 Occ=0.000000D+00 E= 4.665596D+00
MO Center= 1.7D-02, 1.6D-01, 2.0D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.837000 1 Zn fyyz 87 -1.565289 1 Zn fyyz
79 -0.943135 1 Zn fzzz 89 0.524703 1 Zn fzzz
67 0.158735 1 Zn fyyz 69 -0.052928 1 Zn fzzz
20 -0.038599 1 Zn pz 17 0.034124 1 Zn pz
74 0.025697 1 Zn fxyz
Vector 125 Occ=0.000000D+00 E= 4.675130D+00
MO Center= 1.7D-02, 1.6D-01, 9.0D-12, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635174 1 Zn fxyz 84 -2.584048 1 Zn fxyz
64 0.259968 1 Zn fxyz 192 0.083348 3 S dyz
155 -0.073684 2 S dyz 186 -0.044336 3 S dyz
149 0.040447 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675140D+00
MO Center= 1.7D-02, 1.6D-01, 2.4D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.318857 1 Zn fxyy 75 -2.316297 1 Zn fxzz
83 -1.294803 1 Zn fxyy 85 1.289256 1 Zn fxzz
63 0.129918 1 Zn fxyy 65 -0.130050 1 Zn fxzz
191 0.042963 3 S dyy 193 -0.040451 3 S dzz
154 -0.038491 2 S dyy 156 0.035193 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790832D+00
MO Center= 1.9D-02, 1.6D-01, -6.3D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.969049 1 Zn fxxy 81 -1.802852 1 Zn fxxy
78 -0.773024 1 Zn fyzz 76 -0.757075 1 Zn fyyy
88 0.563237 1 Zn fyzz 86 0.554351 1 Zn fyyy
189 -0.280150 3 S dxy 152 0.254664 2 S dxy
61 0.169556 1 Zn fxxy 177 0.142139 3 S py
Vector 128 Occ=0.000000D+00 E= 4.792648D+00
MO Center= 1.9D-02, 1.6D-01, 6.3D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.968579 1 Zn fxxz 82 -1.803123 1 Zn fxxz
79 -0.765518 1 Zn fzzz 77 -0.749841 1 Zn fyyz
89 0.559238 1 Zn fzzz 87 0.550506 1 Zn fyyz
190 -0.279729 3 S dxz 153 0.255152 2 S dxz
62 0.169730 1 Zn fxxz 178 0.141710 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092062D+00
MO Center= 1.7D-02, 1.6D-01, -5.7D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.978640 1 Zn fxyy 85 1.984921 1 Zn fxzz
75 -1.717312 1 Zn fxzz 73 -1.706974 1 Zn fxyy
70 1.469447 1 Zn fxxx 15 -1.189802 1 Zn px
24 1.181968 1 Zn px 162 1.079148 3 S s
169 -1.082361 3 S s 132 0.909603 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993265D+00
MO Center= 1.7D-02, 1.6D-01, -2.2D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.290352 1 Zn dyz 40 -3.932915 1 Zn dyz
109 -3.378882 1 Zn gxxyz 116 -3.392419 1 Zn gyyyz
118 -3.388832 1 Zn gyzzz 46 1.671893 1 Zn dyz
52 -1.348252 1 Zn dyz 58 0.400156 1 Zn dyz
94 -0.064855 1 Zn gxxyz 103 -0.062954 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993272D+00
MO Center= 1.7D-02, 1.6D-01, -2.0D-13, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.652691 1 Zn dyy 35 -2.637624 1 Zn dzz
39 -1.979678 1 Zn dyy 41 1.953214 1 Zn dzz
115 -1.705954 1 Zn gyyyy 108 -1.693440 1 Zn gxxyy
110 1.685394 1 Zn gxxzz 119 1.684642 1 Zn gzzzz
45 0.844248 1 Zn dyy 47 -0.827632 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051438D+00
MO Center= 1.6D-02, 1.6D-01, -2.7D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519764 1 Zn dxy 37 -4.161485 1 Zn dxy
111 -3.508757 1 Zn gxyyy 113 -3.505260 1 Zn gxyzz
106 -3.414694 1 Zn gxxxy 43 1.752980 1 Zn dxy
49 -1.620074 1 Zn dxy 55 0.663164 1 Zn dxy
180 -0.110770 3 S py 143 0.108560 2 S py
Vector 133 Occ=0.000000D+00 E= 6.053527D+00
MO Center= 1.6D-02, 1.6D-01, 2.7D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.521136 1 Zn dxz 38 -4.163013 1 Zn dxz
112 -3.510045 1 Zn gxyyz 114 -3.506556 1 Zn gxzzz
107 -3.416122 1 Zn gxxxz 44 1.753468 1 Zn dxz
50 -1.620698 1 Zn dxz 56 0.663202 1 Zn dxz
181 -0.110774 3 S pz 144 0.108556 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213641D+00
MO Center= 1.9D-02, 1.6D-01, -1.1D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.595128 1 Zn dxx 36 -2.868109 1 Zn dxx
54 2.279356 1 Zn dxx 162 -2.187958 3 S s
105 -2.103409 1 Zn gxxxx 117 2.109961 1 Zn gyyzz
125 -1.902680 2 S s 35 -1.810780 1 Zn dzz
33 -1.785809 1 Zn dyy 48 -1.521612 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082657D+00
MO Center= 1.7D-02, 1.6D-01, -1.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.879237 1 Zn gyyzz 115 -0.872076 1 Zn gyyyy
102 -0.709005 1 Zn gyyzz 108 0.698489 1 Zn gxxyy
119 -0.664600 1 Zn gzzzz 110 -0.561698 1 Zn gxxzz
4 -0.456578 1 Zn s 48 -0.169168 1 Zn dxx
51 -0.165174 1 Zn dyy 53 -0.165740 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082682D+00
MO Center= 1.7D-02, 1.6D-01, -1.7D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.416675 1 Zn gyyyz 118 -2.997324 1 Zn gyzzz
109 -1.273562 1 Zn gxxyz 101 -0.526066 1 Zn gyyyz
103 0.460569 1 Zn gyzzz 94 0.195454 1 Zn gxxyz
112 0.057834 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084467D+00
MO Center= 1.7D-02, 1.6D-01, -2.8D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.740046 1 Zn gxyzz 111 -2.450912 1 Zn gxyyy
98 -1.035547 1 Zn gxyzz 96 0.378149 1 Zn gxyyy
106 0.216943 1 Zn gxxxy 108 -0.036757 1 Zn gxxyy
91 -0.032134 1 Zn gxxxy 117 -0.030470 1 Zn gyyzz
110 0.030186 1 Zn gxxzz
Vector 138 Occ=0.000000D+00 E= 7.084473D+00
MO Center= 1.7D-02, 1.6D-01, -6.0D-13, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.026675 1 Zn gxyyz 114 -2.169041 1 Zn gxzzz
97 -1.081813 1 Zn gxyyz 99 0.332615 1 Zn gxzzz
107 -0.184196 1 Zn gxxxz 109 0.067043 1 Zn gxxyz
116 -0.031861 1 Zn gyyyz 92 0.027254 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085163D+00
MO Center= 1.7D-02, 1.6D-01, -7.9D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.664850 1 Zn gxxyy 110 -3.613649 1 Zn gxxzz
117 -0.858578 1 Zn gyyzz 119 0.729655 1 Zn gzzzz
93 -0.573849 1 Zn gxxyy 95 0.544976 1 Zn gxxzz
115 -0.478526 1 Zn gyyyy 102 0.122796 1 Zn gyyzz
104 -0.117330 1 Zn gzzzz 4 0.092537 1 Zn s
Vector 140 Occ=0.000000D+00 E= 7.085180D+00
MO Center= 1.7D-02, 1.6D-01, -2.6D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.276893 1 Zn gxxyz 118 -1.768717 1 Zn gyzzz
94 -1.118576 1 Zn gxxyz 116 -0.647133 1 Zn gyyyz
103 0.272984 1 Zn gyzzz 101 0.100472 1 Zn gyyyz
112 -0.075330 1 Zn gxyyz 107 0.032591 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.096041D+00
MO Center= 1.7D-02, 1.6D-01, 7.9D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548353 1 Zn gxxxy 113 -2.952524 1 Zn gxyzz
111 -2.392452 1 Zn gxyyy 91 -0.528774 1 Zn gxxxy
98 0.468683 1 Zn gxyzz 96 0.382654 1 Zn gxyyy
31 -0.145102 1 Zn dxy 37 0.123070 1 Zn dxy
49 0.092277 1 Zn dxy 189 0.084266 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098109D+00
MO Center= 1.8D-02, 1.6D-01, -6.8D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549529 1 Zn gxxxz 114 -2.653715 1 Zn gxzzz
112 -2.178358 1 Zn gxyyz 92 -0.528928 1 Zn gxxxz
99 0.422472 1 Zn gxzzz 97 0.349474 1 Zn gxyyz
32 -0.143901 1 Zn dxz 38 0.122281 1 Zn dxz
50 0.091984 1 Zn dxz 190 0.084164 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178761D+00
MO Center= 1.7D-02, 1.6D-01, 3.5D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.868475 1 Zn gxxzz 108 2.765660 1 Zn gxxyy
105 -1.510420 1 Zn gxxxx 117 -0.977007 1 Zn gyyzz
3 0.741821 1 Zn s 48 -0.670653 1 Zn dxx
4 0.640951 1 Zn s 5 0.644027 1 Zn s
95 -0.607349 1 Zn gxxzz 93 -0.591750 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045949D+00
MO Center= 1.8D-02, 1.6D-01, 3.2D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.382848 1 Zn s 3 27.333832 1 Zn s
6 -24.371069 1 Zn s 48 20.212914 1 Zn dxx
51 19.799908 1 Zn dyy 53 19.799234 1 Zn dzz
108 -17.453961 1 Zn gxxyy 110 -17.454545 1 Zn gxxzz
117 -17.448006 1 Zn gyyzz 39 -11.916894 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200620D+01
MO Center= -1.6D+00, 1.6D-01, 3.4D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.751791 2 S s 125 3.792091 2 S s
122 -2.953635 2 S s 145 -2.261093 2 S dxx
148 -2.250443 2 S dyy 150 -2.250869 2 S dzz
161 -1.961434 3 S s 154 -1.707510 2 S dyy
156 -1.707322 2 S dzz 151 -1.677174 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.208853D+01
MO Center= 1.6D+00, 1.5D-01, 1.9D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.702980 3 S s 162 4.630172 3 S s
159 -2.952801 3 S s 125 2.572296 2 S s
182 -2.297928 3 S dxx 185 -2.293158 3 S dyy
187 -2.291577 3 S dzz 7 2.102250 1 Zn s
124 1.861934 2 S s 188 -1.865612 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542198D+01
MO Center= 1.6D-02, 1.6D-01, 3.8D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.519093 1 Zn gxxyy 115 1.510469 1 Zn gyyyy
119 -1.466475 1 Zn gzzzz 110 -1.457369 1 Zn gxxzz
39 1.351962 1 Zn dyy 41 -1.322905 1 Zn dzz
95 0.934201 1 Zn gxxzz 100 -0.924366 1 Zn gyyyy
104 0.926123 1 Zn gzzzz 93 -0.914075 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542199D+01
MO Center= 1.6D-02, 1.6D-01, 1.6D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.976525 1 Zn gxxyz 116 2.977160 1 Zn gyyyz
118 2.976851 1 Zn gyzzz 40 2.674920 1 Zn dyz
94 -1.848319 1 Zn gxxyz 101 -1.851058 1 Zn gyyyz
103 -1.849995 1 Zn gyzzz 34 -1.482940 1 Zn dyz
52 0.677202 1 Zn dyz 46 0.423780 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546370D+01
MO Center= -1.4D-01, 1.6D-01, 3.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.682269 1 Zn py 22 6.550657 1 Zn py
71 -5.327101 1 Zn fxxy 76 -5.312464 1 Zn fyyy
78 -5.310708 1 Zn fyzz 16 3.967613 1 Zn py
81 -3.474569 1 Zn fxxy 86 -3.480234 1 Zn fyyy
88 -3.480944 1 Zn fyzz 19 2.752168 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546466D+01
MO Center= -1.2D-01, 1.6D-01, -3.1D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.498205 1 Zn pz 23 5.541011 1 Zn pz
72 -4.505119 1 Zn fxxz 77 -4.494567 1 Zn fyyz
79 -4.493209 1 Zn fzzz 17 3.356199 1 Zn pz
82 -2.939050 1 Zn fxxz 87 -2.943586 1 Zn fyyz
89 -2.944139 1 Zn fzzz 107 2.713477 1 Zn gxxxz
Vector 151 Occ=0.000000D+00 E= 1.546760D+01
MO Center= 1.7D-01, 1.6D-01, 3.3D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.226706 1 Zn py 22 10.425777 1 Zn py
71 -8.491708 1 Zn fxxy 76 -8.451931 1 Zn fyyy
78 -8.448064 1 Zn fyzz 16 6.313231 1 Zn py
81 -5.528144 1 Zn fxxy 86 -5.538854 1 Zn fyyy
88 -5.540412 1 Zn fyzz 19 4.379392 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.546905D+01
MO Center= 1.6D-01, 1.6D-01, -3.6D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.895091 1 Zn pz 23 10.995827 1 Zn pz
72 -8.954682 1 Zn fxxz 77 -8.916421 1 Zn fyyz
79 -8.912438 1 Zn fzzz 17 6.658416 1 Zn pz
82 -5.830701 1 Zn fxxz 87 -5.840767 1 Zn fyyz
89 -5.842379 1 Zn fzzz 20 4.618920 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556863D+01
MO Center= -3.0D-02, 1.6D-01, -1.4D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.069916 1 Zn px 21 12.086376 1 Zn px
73 -9.986406 1 Zn fxyy 75 -9.958940 1 Zn fxzz
70 -9.679429 1 Zn fxxx 15 7.203965 1 Zn px
80 -6.326577 1 Zn fxxx 83 -6.223474 1 Zn fxyy
85 -6.234757 1 Zn fxzz 18 4.898003 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558465D+01
MO Center= 3.9D-02, 1.6D-01, 1.7D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.213819 1 Zn gyyzz 48 -1.609352 1 Zn dxx
119 1.615046 1 Zn gzzzz 115 1.598889 1 Zn gyyyy
6 1.515620 1 Zn s 36 -1.402286 1 Zn dxx
41 1.377419 1 Zn dzz 39 1.362990 1 Zn dyy
35 -1.261552 1 Zn dzz 33 -1.253233 1 Zn dyy
Vector 155 Occ=0.000000D+00 E= 1.560453D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.601931 1 Zn fyzz 78 -1.519979 1 Zn fyzz
66 -0.874756 1 Zn fyyy 88 0.600316 1 Zn fyzz
76 0.483449 1 Zn fyyy 86 -0.220763 1 Zn fyyy
71 -0.030816 1 Zn fxxy 13 0.029265 1 Zn py
Vector 156 Occ=0.000000D+00 E= 1.560453D+01
MO Center= 1.7D-02, 1.6D-01, -1.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.613099 1 Zn fyyz 77 -1.485592 1 Zn fyyz
69 -0.863590 1 Zn fzzz 87 0.628945 1 Zn fyyz
79 0.517837 1 Zn fzzz 89 -0.192134 1 Zn fzzz
72 0.030310 1 Zn fxxz 14 -0.028368 1 Zn pz
17 -0.026534 1 Zn pz 23 -0.025124 1 Zn pz
Vector 157 Occ=0.000000D+00 E= 1.561085D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258573 1 Zn fxyz 74 -2.459340 1 Zn fxyz
84 1.015225 1 Zn fxyz 192 -0.026431 3 S dyz
Vector 158 Occ=0.000000D+00 E= 1.561085D+01
MO Center= 1.7D-02, 1.6D-01, -2.3D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.132605 1 Zn fxyy 65 -2.125621 1 Zn fxzz
75 1.341283 1 Zn fxzz 73 -1.117859 1 Zn fxyy
83 0.578355 1 Zn fxyy 85 -0.436790 1 Zn fxzz
12 -0.158742 1 Zn px 21 -0.136180 1 Zn px
70 0.109666 1 Zn fxxx 15 -0.081574 1 Zn px
Vector 159 Occ=0.000000D+00 E= 1.564481D+01
MO Center= 4.0D-02, 1.6D-01, -1.2D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.718040 1 Zn gxxyy 110 7.729379 1 Zn gxxzz
117 7.283859 1 Zn gyyzz 6 7.126152 1 Zn s
4 -4.776715 1 Zn s 30 -4.106511 1 Zn dxx
105 4.086526 1 Zn gxxxx 33 -3.797340 1 Zn dyy
35 -3.803435 1 Zn dzz 51 -3.703019 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566863D+01
MO Center= 1.6D-02, 1.6D-01, 7.6D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706768 1 Zn fxxy 71 -1.361727 1 Zn fxxy
81 0.864619 1 Zn fxxy 68 -0.679149 1 Zn fyzz
66 -0.655883 1 Zn fyyy 78 0.651613 1 Zn fyzz
76 0.638181 1 Zn fyyy 13 -0.331597 1 Zn py
22 -0.304045 1 Zn py 16 -0.152468 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.566877D+01
MO Center= 1.6D-02, 1.6D-01, -7.6D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.706841 1 Zn fxxz 72 -1.364493 1 Zn fxxz
82 0.863156 1 Zn fxxz 69 -0.667621 1 Zn fzzz
67 -0.644494 1 Zn fyyz 79 0.642554 1 Zn fzzz
77 0.629203 1 Zn fyyz 14 -0.328156 1 Zn pz
23 -0.301006 1 Zn pz 17 -0.150762 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.583934D+01
MO Center= 1.8D-02, 1.6D-01, 2.4D-12, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.994926 1 Zn px 70 -2.687552 1 Zn fxxx
21 2.339913 1 Zn px 83 -2.046317 1 Zn fxyy
85 -2.047245 1 Zn fxzz 15 1.887204 1 Zn px
63 -1.723056 1 Zn fxyy 65 -1.726428 1 Zn fxzz
18 1.293000 1 Zn px 60 0.989428 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.700861D+01
MO Center= -2.1D+00, 1.7D-01, -7.9D-11, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.355904 2 S py 127 -1.192488 2 S py
137 -0.938459 2 S py 140 0.585254 2 S py
143 -0.411058 2 S py 134 0.251113 2 S py
167 -0.240377 3 S py 164 0.212426 3 S py
174 0.161906 3 S py 71 0.109097 1 Zn fxxy
Vector 164 Occ=0.000000D+00 E= 1.701503D+01
MO Center= -2.0D+00, 1.7D-01, 8.8D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.342780 2 S pz 128 -1.180864 2 S pz
138 -0.929327 2 S pz 141 0.579002 2 S pz
144 -0.405444 2 S pz 168 -0.305522 3 S pz
165 0.269600 3 S pz 135 0.246158 2 S pz
175 0.207072 3 S pz 178 -0.120542 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.706750D+01
MO Center= 2.0D+00, 1.5D-01, -9.2D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.343426 3 S pz 165 -1.180849 3 S pz
175 -0.933144 3 S pz 178 0.586970 3 S pz
181 -0.419703 3 S pz 131 0.307143 2 S pz
128 -0.269073 2 S pz 172 0.269729 3 S pz
138 -0.217520 2 S pz 72 0.163122 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707458D+01
MO Center= 2.1D+00, 1.5D-01, 2.0D-12, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.356233 3 S py 164 -1.192645 3 S py
174 -0.942261 3 S py 177 0.591983 3 S py
180 -0.422192 3 S py 171 0.269785 3 S py
130 0.242072 2 S py 127 -0.211874 2 S py
137 -0.172439 2 S py 71 0.157497 1 Zn fxxy
Vector 167 Occ=0.000000D+00 E= 1.725003D+01
MO Center= -6.2D-01, 1.6D-01, -1.3D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.122922 2 S px 24 1.047059 1 Zn px
169 -1.012409 3 S s 126 0.970831 2 S px
12 -0.885766 1 Zn px 136 0.869455 2 S px
132 0.848144 2 S s 166 -0.838876 3 S px
139 -0.735469 2 S px 163 0.727333 3 S px
Vector 168 Occ=0.000000D+00 E= 1.744134D+01
MO Center= 6.1D-01, 1.6D-01, -2.8D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.561064 3 S s 125 1.431598 2 S s
166 -1.136094 3 S px 54 -0.987969 1 Zn dxx
176 -0.977985 3 S px 163 0.971843 3 S px
173 0.938480 3 S px 129 0.852894 2 S px
139 0.766169 2 S px 7 -0.734404 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.934760D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.701810 1 Zn gyyzz 117 -3.088272 1 Zn gyyzz
100 -1.045927 1 Zn gyyyy 104 -0.852690 1 Zn gzzzz
93 0.586278 1 Zn gxxyy 95 -0.575024 1 Zn gxxzz
115 0.576525 1 Zn gyyyy 119 0.471746 1 Zn gzzzz
110 0.328162 1 Zn gxxzz 108 -0.304274 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934760D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.993329 1 Zn gyyyz 103 -3.607237 1 Zn gyzzz
116 -2.172985 1 Zn gyyyz 118 1.963634 1 Zn gyzzz
94 -1.160152 1 Zn gxxyz 109 0.631810 1 Zn gxxyz
97 0.065221 1 Zn gxyyz 112 -0.035495 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.934912D+01
MO Center= 1.7D-02, 1.6D-01, -2.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.993028 1 Zn gxyzz 113 -4.351100 1 Zn gxyzz
96 -2.842126 1 Zn gxyyy 111 1.546038 1 Zn gxyyy
91 0.178621 1 Zn gxxxy 106 -0.098265 1 Zn gxxxy
93 -0.040905 1 Zn gxxyy 102 -0.036594 1 Zn gyyzz
95 0.036102 1 Zn gxxzz
Vector 172 Occ=0.000000D+00 E= 1.934912D+01
MO Center= 1.7D-02, 1.6D-01, -2.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.251514 1 Zn gxyyz 112 -4.490201 1 Zn gxyyz
99 -2.585015 1 Zn gxzzz 114 1.407686 1 Zn gxzzz
92 -0.166266 1 Zn gxxxz 107 0.091480 1 Zn gxxxz
94 0.076775 1 Zn gxxyz 109 -0.041792 1 Zn gxxyz
101 -0.037572 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.340012 1 Zn gxxyy 95 -4.277931 1 Zn gxxzz
108 -2.365018 1 Zn gxxyy 110 2.325982 1 Zn gxxzz
104 0.841707 1 Zn gzzzz 102 -0.776735 1 Zn gyyzz
100 -0.594017 1 Zn gyyyy 119 -0.459471 1 Zn gzzzz
117 0.419518 1 Zn gyyzz 115 0.321431 1 Zn gyyyy
Vector 174 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, -2.7D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.618403 1 Zn gxxyz 109 -4.691252 1 Zn gxxyz
103 -1.947498 1 Zn gyzzz 118 1.059442 1 Zn gyzzz
101 -0.924107 1 Zn gyyyz 116 0.502447 1 Zn gyyyz
97 -0.089993 1 Zn gxyyz 112 0.048978 1 Zn gxyyz
92 0.038509 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935804D+01
MO Center= 1.7D-02, 1.6D-01, -2.4D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.102655 1 Zn gxxxy 98 -3.419701 1 Zn gxyzz
96 -2.947237 1 Zn gxyyy 106 -2.252620 1 Zn gxxxy
113 1.848366 1 Zn gxyzz 111 1.591125 1 Zn gxyyy
93 -0.094364 1 Zn gxxyy 108 0.051192 1 Zn gxxyy
37 -0.037343 1 Zn dxy 189 -0.035155 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.935873D+01
MO Center= 1.7D-02, 1.6D-01, 1.7D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.103455 1 Zn gxxxz 99 -3.176172 1 Zn gxzzz
97 -2.736370 1 Zn gxyyz 107 -2.253053 1 Zn gxxxz
114 1.716062 1 Zn gxzzz 112 1.476597 1 Zn gxyyz
94 -0.079438 1 Zn gxxyz 109 0.043385 1 Zn gxxyz
38 -0.037189 1 Zn dxz 190 -0.035147 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941121D+01
MO Center= 1.7D-02, 1.6D-01, 3.0D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.894556 1 Zn gxxzz 93 3.822164 1 Zn gxxyy
110 -2.182168 1 Zn gxxzz 108 -2.142602 1 Zn gxxyy
90 -1.324117 1 Zn gxxxx 102 -0.990221 1 Zn gyyzz
105 0.755311 1 Zn gxxxx 104 -0.502124 1 Zn gzzzz
48 0.497305 1 Zn dxx 100 -0.489945 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488807D+01
MO Center= 1.7D-02, 1.6D-01, -3.0D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073215 1 Zn py 71 -4.078350 1 Zn fxxy
76 -4.082897 1 Zn fyyy 78 -4.082926 1 Zn fyzz
61 -3.744926 1 Zn fxxy 66 -3.743196 1 Zn fyyy
68 -3.743198 1 Zn fyzz 22 2.948150 1 Zn py
10 1.761054 1 Zn py 16 1.751409 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.488917D+01
MO Center= 1.7D-02, 1.6D-01, 3.0D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073809 1 Zn pz 72 -4.078750 1 Zn fxxz
77 -4.083298 1 Zn fyyz 79 -4.083282 1 Zn fzzz
62 -3.744958 1 Zn fxxz 67 -3.743246 1 Zn fyyz
69 -3.743263 1 Zn fzzz 23 2.948592 1 Zn pz
11 1.761101 1 Zn pz 17 1.751678 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502880D+01
MO Center= 1.7D-02, 1.6D-01, 2.4D-13, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.260155 1 Zn px 70 -4.233052 1 Zn fxxx
73 -4.185615 1 Zn fxyy 75 -4.185642 1 Zn fxzz
60 -3.752629 1 Zn fxxx 63 -3.768055 1 Zn fxyy
65 -3.768040 1 Zn fxzz 21 3.085218 1 Zn px
15 1.865457 1 Zn px 9 1.775699 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134603D+01
MO Center= 1.7D-02, 1.6D-01, 3.4D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.357707 1 Zn dyy 47 -11.232723 1 Zn dzz
33 -8.642030 1 Zn dyy 35 8.541990 1 Zn dzz
95 -7.333786 1 Zn gxxzz 100 7.337605 1 Zn gyyyy
93 7.259041 1 Zn gxxyy 104 -7.255335 1 Zn gzzzz
110 -5.425202 1 Zn gxxzz 115 5.430806 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134604D+01
MO Center= 1.7D-02, 1.6D-01, 1.6D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591448 1 Zn dyz 34 -17.184794 1 Zn dyz
94 14.593485 1 Zn gxxyz 101 14.593577 1 Zn gyyyz
103 14.593619 1 Zn gyzzz 109 10.798955 1 Zn gxxyz
116 10.798883 1 Zn gyyyz 118 10.798850 1 Zn gyzzz
40 -9.562487 1 Zn dyz 52 0.297472 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136481D+01
MO Center= 1.7D-02, 1.6D-01, -3.4D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581895 1 Zn dxy 31 -17.237842 1 Zn dxy
91 14.593012 1 Zn gxxxy 96 14.595889 1 Zn gxyyy
98 14.595961 1 Zn gxyzz 106 10.828394 1 Zn gxxxy
111 10.824425 1 Zn gxyyy 113 10.824371 1 Zn gxyzz
37 -9.516003 1 Zn dxy 49 0.348053 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136510D+01
MO Center= 1.7D-02, 1.6D-01, 3.4D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582573 1 Zn dxz 32 -17.238281 1 Zn dxz
92 14.593467 1 Zn gxxxz 97 14.596315 1 Zn gxyyz
99 14.596387 1 Zn gxzzz 107 10.828647 1 Zn gxxxz
112 10.824698 1 Zn gxyyz 114 10.824644 1 Zn gxzzz
38 -9.516361 1 Zn dxz 50 0.348031 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140531D+01
MO Center= 1.7D-02, 1.6D-01, -6.8D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027409 1 Zn dxx 30 -10.009847 1 Zn dxx
102 -8.469342 1 Zn gyyzz 90 8.406428 1 Zn gxxxx
47 -6.610362 1 Zn dzz 45 -6.395918 1 Zn dyy
117 -6.347151 1 Zn gyyzz 105 6.268377 1 Zn gxxxx
36 -5.434347 1 Zn dxx 35 5.133184 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674054D+01
MO Center= 1.7D-02, 1.6D-01, 1.0D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978128 1 Zn gxxyy 110 27.979222 1 Zn gxxzz
117 27.972868 1 Zn gyyzz 30 -21.148324 1 Zn dxx
33 -21.147939 1 Zn dyy 35 -21.149671 1 Zn dzz
93 20.627893 1 Zn gxxyy 95 20.629349 1 Zn gxxzz
102 20.624404 1 Zn gyyzz 6 17.223454 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430591D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955936 1 Zn s 30 -26.473417 1 Zn dxx
33 -26.404152 1 Zn dyy 35 -26.404175 1 Zn dzz
108 25.679425 1 Zn gxxyy 110 25.679462 1 Zn gxxzz
117 25.652119 1 Zn gyyzz 3 20.813658 1 Zn s
6 20.207228 1 Zn s 5 -15.779177 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942636D+02
MO Center= -1.5D+00, 1.6D-01, 1.6D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.773304 2 S s 122 -1.580665 2 S s
120 -1.413165 2 S s 124 1.062979 2 S s
125 0.856044 2 S s 158 -0.809883 3 S s
123 0.778595 2 S s 159 0.720932 3 S s
157 0.645530 3 S s 145 -0.535083 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943405D+02
MO Center= 1.4D+00, 1.5D-01, 6.8D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.773698 3 S s 159 -1.582753 3 S s
157 -1.413241 3 S s 162 1.071023 3 S s
161 1.050106 3 S s 121 0.810501 2 S s
160 0.768104 3 S s 122 -0.724204 2 S s
120 -0.645663 2 S s 125 0.639615 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475183D+02
MO Center= 1.7D-02, 1.6D-01, 1.8D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913723D+01
MO Center= -2.2D+00, 1.7D-01, -2.9D-15, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654159 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910726D+01
MO Center= 2.2D+00, 1.5D-01, 7.2D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654163 3 S s 157 0.410920 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246545D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-13, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986481 1 Zn s 3 -0.045023 1 Zn s
4 0.033533 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744350D+01
MO Center= 1.7D-02, 1.6D-01, -4.9D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998881 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744274D+01
MO Center= 1.7D-02, 1.6D-01, 4.8D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998887 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744120D+01
MO Center= 1.7D-02, 1.6D-01, -1.4D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998855 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.218491D+00
MO Center= -2.2D+00, 1.7D-01, -1.3D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590850 2 S s 122 0.520974 2 S s
121 -0.320536 2 S s 120 -0.119600 2 S s
124 0.026668 2 S s
Vector 9 Occ=1.000000D+00 E=-8.188501D+00
MO Center= 2.2D+00, 1.5D-01, 1.5D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589596 3 S s 159 0.521817 3 S s
158 -0.320638 3 S s 157 -0.119630 3 S s
161 0.026834 3 S s
Vector 10 Occ=1.000000D+00 E=-6.176650D+00
MO Center= -2.2D+00, 1.7D-01, 3.8D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707351 2 S px 126 0.378186 2 S px
136 0.060153 2 S px
Vector 11 Occ=1.000000D+00 E=-6.175332D+00
MO Center= -2.2D+00, 1.7D-01, -6.1D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.708025 2 S py 127 0.377474 2 S py
137 0.059292 2 S py
Vector 12 Occ=1.000000D+00 E=-6.173870D+00
MO Center= -2.2D+00, 1.7D-01, 2.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707911 2 S pz 128 0.377809 2 S pz
138 0.058913 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.159043D+00
MO Center= 2.2D+00, 1.5D-01, -4.9D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707001 3 S py 164 0.378303 3 S py
174 0.059794 3 S py
Vector 14 Occ=1.000000D+00 E=-6.146002D+00
MO Center= 2.2D+00, 1.5D-01, -6.7D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707094 3 S px 163 0.378273 3 S px
173 0.060480 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141301D+00
MO Center= 2.2D+00, 1.5D-01, 5.0D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707593 3 S pz 165 0.378178 3 S pz
175 0.058827 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.098655D+00
MO Center= 1.6D-02, 1.6D-01, 9.3D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621994 1 Zn s 4 0.314985 1 Zn s
5 -0.145996 1 Zn s 30 0.145822 1 Zn dxx
33 0.146255 1 Zn dyy 35 0.145721 1 Zn dzz
6 0.087476 1 Zn s 48 0.069400 1 Zn dxx
51 0.069082 1 Zn dyy 53 0.069096 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.490921D+00
MO Center= 1.7D-02, 1.6D-01, -6.7D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984682 1 Zn py 19 -0.026564 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.488865D+00
MO Center= 1.7D-02, 1.6D-01, 7.0D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984794 1 Zn pz 20 -0.026582 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.487141D+00
MO Center= 1.7D-02, 1.6D-01, 1.9D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985570 1 Zn px 18 -0.028057 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.250099D-01
MO Center= 1.5D+00, 1.5D-01, 1.8D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638090 3 S s 160 -0.328522 3 S s
162 0.275948 3 S s 30 0.225948 1 Zn dxx
159 -0.202824 3 S s 124 0.193000 2 S s
35 -0.105477 1 Zn dzz 33 -0.104399 1 Zn dyy
123 -0.101487 2 S s 125 0.098861 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951840D-01
MO Center= -1.5D+00, 1.6D-01, 4.3D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632073 2 S s 123 -0.326880 2 S s
125 0.281939 2 S s 161 -0.252898 3 S s
122 -0.208576 2 S s 160 0.127742 3 S s
30 0.124224 1 Zn dxx 121 0.095905 2 S s
162 -0.090027 3 S s 159 0.079405 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703204D-01
MO Center= 2.4D-02, 1.6D-01, 1.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631737 1 Zn dxy 49 0.226221 1 Zn dxy
177 0.043111 3 S py 43 0.033911 1 Zn dxy
140 -0.025693 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684937D-01
MO Center= 1.6D-02, 1.6D-01, -2.6D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.868995 1 Zn dyy 35 -0.782438 1 Zn dzz
51 0.109372 1 Zn dyy 53 -0.095386 1 Zn dzz
30 -0.082026 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684381D-01
MO Center= 1.7D-02, 1.6D-01, -7.1D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658627 1 Zn dyz 52 0.205658 1 Zn dyz
46 0.035561 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665264D-01
MO Center= 1.7D-02, 1.6D-01, -1.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632936 1 Zn dxz 50 0.226950 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033178 3 S pz
141 -0.030393 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620925D-01
MO Center= -1.0D-02, 1.6D-01, 2.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875881 1 Zn dxx 35 -0.533358 1 Zn dzz
33 -0.379212 1 Zn dyy 124 -0.176211 2 S s
161 -0.163034 3 S s 48 0.105987 1 Zn dxx
123 0.086185 2 S s 53 -0.082401 1 Zn dzz
160 0.077826 3 S s 176 -0.065607 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738992D-01
MO Center= -3.1D-01, 1.6D-01, -2.4D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356551 1 Zn s 139 -0.321808 2 S px
176 0.261969 3 S px 3 0.176604 1 Zn s
125 0.170711 2 S s 136 -0.170010 2 S px
35 -0.158905 1 Zn dzz 162 0.157089 3 S s
33 -0.151756 1 Zn dyy 173 0.135182 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294942D-01
MO Center= 2.7D-01, 1.6D-01, -9.8D-11, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418599 3 S px 139 0.366360 2 S px
173 0.209296 3 S px 136 0.190249 2 S px
142 0.152835 2 S px 179 0.149210 3 S px
166 -0.144686 3 S px 15 -0.129543 1 Zn px
162 0.130171 3 S s 129 -0.129165 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269653D-01
MO Center= 2.0D+00, 1.5D-01, 1.9D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616232 3 S py 174 0.296493 3 S py
180 0.262517 3 S py 167 -0.203057 3 S py
31 -0.186311 1 Zn dxy 164 -0.106844 3 S py
171 -0.079781 3 S py 189 -0.058830 3 S dxy
16 0.051411 1 Zn py 19 0.046280 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669125D-01
MO Center= 5.1D-01, 1.6D-01, -2.2D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452115 3 S pz 141 0.337893 2 S pz
181 0.242394 3 S pz 175 0.218103 3 S pz
144 0.198140 2 S pz 138 0.164440 2 S pz
168 -0.150797 3 S pz 131 -0.113658 2 S pz
17 0.095812 1 Zn pz 20 0.084885 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248497D-01
MO Center= -5.4D-01, 1.6D-01, -1.5D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466539 2 S pz 178 -0.369448 3 S pz
32 0.256778 1 Zn dxz 144 0.255606 2 S pz
138 0.227888 2 S pz 181 -0.184036 3 S pz
175 -0.179091 3 S pz 131 -0.156325 2 S pz
168 0.122893 3 S pz 128 -0.082921 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099730D-01
MO Center= -2.0D+00, 1.7D-01, 5.4D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563803 2 S py 143 0.334577 2 S py
137 0.274034 2 S py 130 -0.189682 2 S py
31 0.185410 1 Zn dxy 127 -0.100703 2 S py
134 -0.085186 2 S py 16 0.069045 1 Zn py
177 -0.067212 3 S py 19 0.060608 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593569D-01
MO Center= -4.3D-02, 1.6D-01, 5.4D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484369 1 Zn s 7 -0.363530 1 Zn s
139 0.325975 2 S px 176 -0.320477 3 S px
30 -0.290680 1 Zn dxx 142 0.240253 2 S px
124 0.214043 2 S s 179 -0.206933 3 S px
161 0.203300 3 S s 136 0.157908 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115983D-01
MO Center= -4.2D-02, 1.6D-01, -5.3D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587116 1 Zn py 16 0.397326 1 Zn py
19 0.332842 1 Zn py 140 -0.212666 2 S py
143 -0.206624 2 S py 177 -0.186906 3 S py
180 -0.163477 3 S py 189 -0.145516 3 S dxy
152 0.126877 2 S dxy 137 -0.099835 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055821D-01
MO Center= -3.2D-02, 1.6D-01, 4.7D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601120 1 Zn pz 17 0.392500 1 Zn pz
20 0.329123 1 Zn pz 144 -0.212713 2 S pz
141 -0.208953 2 S pz 178 -0.207804 3 S pz
181 -0.188426 3 S pz 153 0.133895 2 S dxz
190 -0.122446 3 S dxz 138 -0.098364 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264786D-01
MO Center= -8.7D-01, 1.6D-01, 7.0D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096766 2 S s 7 -0.977103 1 Zn s
8 0.889297 1 Zn s 4 0.605438 1 Zn s
169 0.563719 3 S s 133 0.348609 2 S px
142 0.291968 2 S px 5 0.236084 1 Zn s
179 -0.237088 3 S px 170 -0.230404 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164393D-01
MO Center= 5.0D-01, 1.6D-01, 4.1D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572329 1 Zn px 169 0.566106 3 S s
162 -0.347286 3 S s 125 0.270570 2 S s
132 -0.256135 2 S s 8 0.246546 1 Zn s
161 -0.244439 3 S s 24 0.236734 1 Zn px
124 0.216319 2 S s 7 -0.210983 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917837D-02
MO Center= -1.5D-01, 1.6D-01, 4.6D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828758 1 Zn py 134 0.370866 2 S py
25 -0.303084 1 Zn py 171 0.253494 3 S py
16 -0.194321 1 Zn py 19 -0.160893 1 Zn py
189 0.121843 3 S dxy 152 -0.109218 2 S dxy
140 -0.102442 2 S py 177 -0.083807 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850416D-02
MO Center= -4.4D-01, 1.6D-01, -9.5D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841916 1 Zn pz 135 0.422098 2 S pz
26 -0.308740 1 Zn pz 17 -0.191404 1 Zn pz
172 0.186111 3 S pz 20 -0.158666 1 Zn pz
153 -0.118338 2 S dxz 141 -0.106174 2 S pz
190 0.095824 3 S dxz 178 -0.072298 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.146019D-02
MO Center= -9.7D-01, 1.6D-01, 1.6D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.590648 2 S px 132 0.960555 2 S s
169 -0.918583 3 S s 24 0.753238 1 Zn px
170 -0.608772 3 S px 179 0.444103 3 S px
7 0.403177 1 Zn s 8 -0.380758 1 Zn s
59 -0.372793 1 Zn dzz 57 -0.348161 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813160D-02
MO Center= 5.5D-02, 1.6D-01, 4.4D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216473 2 S py 171 -1.096329 3 S py
143 -0.375207 2 S py 180 0.283638 3 S py
55 0.199430 1 Zn dxy 140 -0.156841 2 S py
177 0.144529 3 S py 189 -0.102157 3 S dxy
137 -0.088104 2 S py 174 0.081832 3 S py
Vector 42 Occ=0.000000D+00 E=-5.607801D-02
MO Center= 1.0D-01, 1.6D-01, -1.7D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.300907 2 S pz 172 -1.039479 3 S pz
144 -0.398495 2 S pz 181 0.321867 3 S pz
29 -0.220341 1 Zn pz 56 0.185756 1 Zn dxz
141 -0.153061 2 S pz 178 0.141034 3 S pz
138 -0.088543 2 S pz 190 -0.082804 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.507582D-02
MO Center= 1.1D+00, 1.5D-01, 1.2D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.328212 2 S s 169 -5.180692 3 S s
24 4.404387 1 Zn px 170 2.492322 3 S px
133 2.105653 2 S px 142 0.641392 2 S px
27 0.499732 1 Zn px 179 0.423999 3 S px
15 0.365495 1 Zn px 59 0.208908 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984812D-02
MO Center= 5.1D-02, 1.6D-01, -7.0D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697281 1 Zn dyz 192 0.260750 3 S dyz
155 0.216226 2 S dyz 52 -0.164282 1 Zn dyz
40 -0.146309 1 Zn dyz 34 -0.121624 1 Zn dyz
186 0.066103 3 S dyz 149 0.054413 2 S dyz
116 -0.053987 1 Zn gyyyz 118 -0.054019 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947598D-02
MO Center= 5.2D-02, 1.6D-01, -4.7D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.174869 2 S s 59 -0.985693 1 Zn dzz
7 0.912561 1 Zn s 24 0.696401 1 Zn px
8 -0.681088 1 Zn s 57 0.659267 1 Zn dyy
169 -0.602005 3 S s 170 0.518394 3 S px
54 -0.295191 1 Zn dxx 133 0.235684 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314873D-02
MO Center= -3.8D-01, 1.6D-01, 7.3D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129657 1 Zn s 8 -3.532318 1 Zn s
54 -1.616927 1 Zn dxx 132 1.594504 2 S s
169 1.421365 3 S s 57 -1.248945 1 Zn dyy
59 -0.915476 1 Zn dzz 142 0.794732 2 S px
179 -0.728049 3 S px 133 -0.565278 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944966D-02
MO Center= 7.4D-02, 1.6D-01, -1.4D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.830009 3 S py 134 1.783216 2 S py
28 -1.641937 1 Zn py 25 -0.557736 1 Zn py
180 -0.497808 3 S py 143 -0.493740 2 S py
189 0.126840 3 S dxy 177 -0.116970 3 S py
152 -0.115727 2 S dxy 140 -0.113446 2 S py
Vector 48 Occ=0.000000D+00 E=-1.899535D-02
MO Center= 3.7D-01, 1.6D-01, -7.6D-08, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366728 1 Zn px 169 -2.355265 3 S s
132 2.038307 2 S s 125 -0.985466 2 S s
162 0.787253 3 S s 170 -0.612924 3 S px
7 -0.522635 1 Zn s 133 -0.391546 2 S px
8 0.363225 1 Zn s 179 0.265288 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794228D-02
MO Center= 2.6D-01, 1.6D-01, 1.9D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979339 3 S pz 135 1.692954 2 S pz
29 -1.634123 1 Zn pz 181 -0.618988 3 S pz
26 -0.556911 1 Zn pz 144 -0.437925 2 S pz
178 -0.122472 3 S pz 153 -0.120534 2 S dxz
190 0.107083 3 S dxz 141 -0.102609 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.237240D-04
MO Center= 3.6D-02, 1.6D-01, 9.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317467 1 Zn dxy 180 -0.866194 3 S py
143 0.853216 2 S py 189 -0.425989 3 S dxy
152 -0.367465 2 S dxy 171 0.338219 3 S py
134 -0.290161 2 S py 31 -0.201888 1 Zn dxy
183 -0.145242 3 S dxy 146 -0.129426 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.888275D-03
MO Center= 3.0D-02, 1.6D-01, -1.3D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367978 1 Zn dxz 181 -0.888767 3 S pz
144 0.879985 2 S pz 153 -0.396675 2 S dxz
135 -0.379678 2 S pz 190 -0.364980 3 S dxz
172 0.245335 3 S pz 32 -0.195707 1 Zn dxz
147 -0.136256 2 S dxz 184 -0.131660 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.193631D-02
MO Center= -1.9D-01, 1.6D-01, 4.5D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.539737 1 Zn s 169 -9.321119 3 S s
132 -7.784985 2 S s 133 -3.972365 2 S px
170 3.786256 3 S px 8 -1.730297 1 Zn s
59 -1.021524 1 Zn dzz 57 -0.998032 1 Zn dyy
179 0.646502 3 S px 24 0.548231 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.852388D-02
MO Center= 3.4D-01, 1.6D-01, 2.4D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.108115 2 S s 24 5.901937 1 Zn px
169 -4.588579 3 S s 7 -3.319092 1 Zn s
142 1.909807 2 S px 179 1.798903 3 S px
27 1.500870 1 Zn px 162 -1.042459 3 S s
125 1.026219 2 S s 15 1.011094 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.640015D-02
MO Center= 4.7D-02, 1.5D-01, -1.9D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679774 1 Zn py 16 -0.906769 1 Zn py
19 -0.739111 1 Zn py 134 -0.702780 2 S py
171 -0.698724 3 S py 28 -0.625505 1 Zn py
13 -0.303395 1 Zn py 88 0.276548 1 Zn fyzz
86 0.274433 1 Zn fyyy 81 0.233398 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.843334D-02
MO Center= 3.1D-02, 1.6D-01, 1.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680278 1 Zn pz 17 -0.912862 1 Zn pz
20 -0.744105 1 Zn pz 172 -0.721966 3 S pz
135 -0.690899 2 S pz 29 -0.620489 1 Zn pz
14 -0.304983 1 Zn pz 89 0.277300 1 Zn fzzz
87 0.275182 1 Zn fyyz 82 0.236143 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.752127D-02
MO Center= -7.1D-01, 1.6D-01, 5.1D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.238581 1 Zn px 169 -15.849806 3 S s
132 14.417348 2 S s 133 5.395823 2 S px
170 5.264003 3 S px 7 2.382968 1 Zn s
18 -0.971960 1 Zn px 179 0.759242 3 S px
27 0.733523 1 Zn px 162 -0.728681 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758754D-02
MO Center= 7.8D-01, 1.5D-01, 7.6D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.683400 3 S s 7 3.660218 1 Zn s
24 -3.286602 1 Zn px 170 -2.727165 3 S px
162 -2.631404 3 S s 125 -2.594984 2 S s
59 -2.532924 1 Zn dzz 132 -2.533608 2 S s
57 -2.479092 1 Zn dyy 142 -2.310799 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679777D-01
MO Center= 5.7D-01, 1.5D-01, -4.8D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323219 3 S py 171 -1.899388 3 S py
143 -1.754960 2 S py 134 1.278529 2 S py
177 -0.711189 3 S py 140 0.593941 2 S py
189 0.248730 3 S dxy 49 -0.163214 1 Zn dxy
28 0.143901 1 Zn py 174 -0.110966 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747856D-01
MO Center= -7.7D-01, 1.6D-01, 7.2D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.421009 2 S pz 135 -1.951347 2 S pz
181 -1.644605 3 S pz 172 1.175783 3 S pz
141 -0.776095 2 S pz 178 0.550274 3 S pz
153 -0.231868 2 S dxz 29 0.179793 1 Zn pz
50 0.165034 1 Zn dxz 138 -0.115385 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761452D-01
MO Center= -1.6D-01, 1.6D-01, -6.6D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.883005 1 Zn s 54 -7.410860 1 Zn dxx
59 -3.616586 1 Zn dzz 57 -3.537970 1 Zn dyy
142 3.498048 2 S px 179 -3.077959 3 S px
8 -2.829702 1 Zn s 162 2.781879 3 S s
125 2.698835 2 S s 132 2.522484 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775150D-01
MO Center= 8.0D-01, 1.5D-01, 7.9D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291296 3 S dyz 155 -0.842403 2 S dyz
186 0.285801 3 S dyz 58 -0.205873 1 Zn dyz
149 -0.182001 2 S dyz 84 0.161480 1 Zn fxyz
52 0.025918 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795758D-01
MO Center= 5.6D-01, 1.6D-01, -3.5D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.094610 1 Zn s 54 -2.957284 1 Zn dxx
57 -1.832490 1 Zn dyy 59 -1.654985 1 Zn dzz
142 1.319927 2 S px 8 -1.217292 1 Zn s
162 0.930661 3 S s 125 0.921339 2 S s
179 -0.811201 3 S px 133 -0.697650 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933224D-01
MO Center= -5.8D-01, 1.6D-01, 1.0D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280400 2 S py 134 2.208722 2 S py
171 1.774032 3 S py 180 -1.626102 3 S py
28 -0.914525 1 Zn py 140 0.666119 2 S py
152 0.614910 2 S dxy 189 -0.598378 3 S dxy
177 0.449609 3 S py 25 -0.231517 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.025008D-01
MO Center= 7.2D-01, 1.5D-01, -6.0D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393577 3 S pz 172 2.295671 3 S pz
135 1.713106 2 S pz 144 -1.611330 2 S pz
29 -0.909982 1 Zn pz 178 0.694149 3 S pz
190 -0.582442 3 S dxz 153 0.552801 2 S dxz
141 0.462374 2 S pz 26 -0.232508 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262700D-01
MO Center= -8.6D-01, 1.6D-01, -2.7D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293759 2 S dyz 192 0.832002 3 S dyz
58 -0.724249 1 Zn dyz 149 0.289760 2 S dyz
186 0.190862 3 S dyz 52 0.071603 1 Zn dyz
40 0.052582 1 Zn dyz 84 -0.031761 1 Zn fxyz
109 0.027648 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271260D-01
MO Center= -8.3D-01, 1.6D-01, 3.2D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.130000 3 S s 7 -0.852486 1 Zn s
24 -0.781061 1 Zn px 156 0.645779 2 S dzz
154 -0.639318 2 S dyy 57 0.519081 1 Zn dyy
132 -0.465398 2 S s 179 -0.446583 3 S px
191 -0.420403 3 S dyy 193 0.409707 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409503D-01
MO Center= 4.4D-01, 1.6D-01, -3.2D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561391 1 Zn px 169 -14.172395 3 S s
132 12.313043 2 S s 179 4.246966 3 S px
142 3.515760 2 S px 162 -1.770214 3 S s
27 1.673428 1 Zn px 170 1.530918 3 S px
133 1.339649 2 S px 125 1.031419 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621465D-01
MO Center= 5.9D-02, 1.6D-01, 3.3D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.594910 3 S py 143 1.430248 2 S py
171 -1.220726 3 S py 134 -1.151864 2 S py
189 -0.935134 3 S dxy 152 0.880099 2 S dxy
16 -0.477683 1 Zn py 28 0.449128 1 Zn py
140 -0.421538 2 S py 177 -0.412764 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745329D-01
MO Center= -1.2D-01, 1.6D-01, -8.1D-08, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469113 2 S pz 181 1.359380 3 S pz
172 -1.096014 3 S pz 135 -1.081469 2 S pz
153 1.000633 2 S dxz 190 -0.871061 3 S dxz
17 -0.467583 1 Zn pz 178 -0.410135 3 S pz
29 0.406909 1 Zn pz 141 -0.383950 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864883D-01
MO Center= -2.9D-01, 1.6D-01, 4.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.455809 1 Zn s 169 -8.632195 3 S s
132 -6.333022 2 S s 170 3.525928 3 S px
125 3.411693 2 S s 59 -2.742899 1 Zn dzz
57 -2.717059 1 Zn dyy 133 -2.466453 2 S px
24 2.006413 1 Zn px 124 -1.288150 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016141D-01
MO Center= 2.3D-01, 1.6D-01, 5.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.216628 1 Zn px 132 7.544881 2 S s
162 -6.483697 3 S s 125 5.987399 2 S s
169 -4.629386 3 S s 7 -3.766334 1 Zn s
133 2.727110 2 S px 161 1.927799 3 S s
124 -1.548712 2 S s 188 1.536619 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682075D-01
MO Center= -9.8D-02, 1.6D-01, -8.7D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699433 1 Zn dxy 180 -1.672477 3 S py
143 1.628101 2 S py 49 -1.256826 1 Zn dxy
152 1.015390 2 S dxy 189 0.916190 3 S dxy
31 0.577299 1 Zn dxy 171 0.526491 3 S py
134 -0.519518 2 S py 37 -0.340880 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778709D-01
MO Center= 1.9D-01, 1.6D-01, 7.9D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680435 1 Zn dxz 181 -1.723992 3 S pz
144 1.532519 2 S pz 50 -1.297039 1 Zn dxz
190 1.020335 3 S dxz 153 0.901708 2 S dxz
32 0.599198 1 Zn dxz 172 0.557935 3 S pz
135 -0.463934 2 S pz 38 -0.347069 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966227D-01
MO Center= 1.7D-02, 1.6D-01, 1.4D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.782027 1 Zn dxx 4 2.594740 1 Zn s
5 2.494643 1 Zn s 169 -2.037167 3 S s
59 1.805856 1 Zn dzz 57 1.793217 1 Zn dyy
132 -1.640791 2 S s 170 1.240816 3 S px
133 -1.070149 2 S px 162 -0.905930 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002317D-01
MO Center= 1.6D-02, 1.6D-01, -3.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710171 1 Zn dyz 58 -1.551055 1 Zn dyz
34 -1.364295 1 Zn dyz 40 0.659602 1 Zn dyz
109 0.275798 1 Zn gxxyz 116 0.275307 1 Zn gyyyz
118 0.274987 1 Zn gyzzz 46 -0.218782 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.003596D-01
MO Center= 1.6D-02, 1.6D-01, 4.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.367463 1 Zn dyy 53 -1.342279 1 Zn dzz
57 -0.828245 1 Zn dyy 59 0.722978 1 Zn dzz
35 0.701931 1 Zn dzz 33 -0.662008 1 Zn dyy
41 -0.340906 1 Zn dzz 39 0.318521 1 Zn dyy
162 -0.196771 3 S s 108 0.144550 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.435728D-01
MO Center= -4.3D-01, 1.6D-01, 3.5D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.538746 2 S s 162 12.608204 3 S s
54 -7.966394 1 Zn dxx 4 6.785948 1 Zn s
5 5.359951 1 Zn s 142 4.369263 2 S px
179 -3.638465 3 S px 59 2.702578 1 Zn dzz
124 -2.711695 2 S s 57 2.685969 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.639985D-01
MO Center= 3.6D-01, 1.6D-01, 1.2D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.045138 3 S s 125 -4.567502 2 S s
179 -3.312589 3 S px 15 -3.070935 1 Zn px
142 -2.563441 2 S px 18 -2.371948 1 Zn px
24 -1.879638 1 Zn px 4 1.717419 1 Zn s
161 -1.701398 3 S s 5 1.628037 1 Zn s
Vector 79 Occ=0.000000D+00 E= 6.054927D-01
MO Center= 8.9D-03, 1.6D-01, -8.8D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792196 1 Zn dxy 31 -1.293946 1 Zn dxy
55 -1.225506 1 Zn dxy 189 0.748072 3 S dxy
152 0.710485 2 S dxy 37 0.622420 1 Zn dxy
111 0.260695 1 Zn gxyyy 113 0.260261 1 Zn gxyzz
106 0.249727 1 Zn gxxxy 171 0.240253 3 S py
Vector 80 Occ=0.000000D+00 E= 6.139270D-01
MO Center= 4.5D-02, 1.6D-01, 7.4D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.770424 1 Zn dxz 32 -1.280221 1 Zn dxz
56 -1.179781 1 Zn dxz 190 0.788830 3 S dxz
153 0.704442 2 S dxz 38 0.613696 1 Zn dxz
112 0.257756 1 Zn gxyyz 114 0.257319 1 Zn gxzzz
107 0.246251 1 Zn gxxxz 172 0.240810 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.248185D-01
MO Center= 1.2D-01, 1.6D-01, 6.5D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.692846 1 Zn s 54 -12.593596 1 Zn dxx
162 8.971418 3 S s 5 -8.256393 1 Zn s
57 -7.642461 1 Zn dyy 59 -7.642268 1 Zn dzz
125 7.579463 2 S s 4 -6.419326 1 Zn s
3 -3.304975 1 Zn s 179 -3.309721 3 S px
Vector 82 Occ=0.000000D+00 E= 7.502108D-01
MO Center= 1.5D-02, 1.6D-01, 4.0D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.569266 1 Zn fxxy 16 1.553230 1 Zn py
25 -1.392679 1 Zn py 86 -1.386267 1 Zn fyyy
88 -1.382584 1 Zn fyzz 19 0.972832 1 Zn py
13 0.877991 1 Zn py 171 0.380925 3 S py
134 0.366845 2 S py 22 -0.353471 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.538694D-01
MO Center= 1.5D-02, 1.6D-01, -4.0D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.569262 1 Zn fxxz 17 1.552933 1 Zn pz
26 -1.390651 1 Zn pz 87 -1.388097 1 Zn fyyz
89 -1.383815 1 Zn fzzz 20 0.972303 1 Zn pz
14 0.877837 1 Zn pz 172 0.382827 3 S pz
135 0.365744 2 S pz 23 -0.353459 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.124919D-01
MO Center= 4.0D-02, 1.6D-01, 1.1D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.533146 1 Zn px 169 -7.120838 3 S s
132 6.285450 2 S s 170 2.181519 3 S px
15 -1.973351 1 Zn px 133 1.857582 2 S px
80 1.698728 1 Zn fxxx 83 1.667921 1 Zn fxyy
85 1.669687 1 Zn fxzz 125 1.620066 2 S s
Vector 85 Occ=0.000000D+00 E= 9.812590D-01
MO Center= 2.5D-02, 1.6D-01, 7.1D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.927189 1 Zn s 5 4.362939 1 Zn s
54 3.503126 1 Zn dxx 132 -2.810492 2 S s
7 2.636620 1 Zn s 162 2.503713 3 S s
48 -2.470132 1 Zn dxx 125 2.313095 2 S s
169 -2.151009 3 S s 57 1.886658 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.273475D+00
MO Center= -1.6D-01, 1.6D-01, 3.8D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.539176 2 S s 162 -7.707382 3 S s
24 3.152894 1 Zn px 151 -2.782240 2 S dxx
154 -2.784614 2 S dyy 156 -2.784331 2 S dzz
191 2.586695 3 S dyy 188 2.566186 3 S dxx
193 2.570418 3 S dzz 123 -1.137843 2 S s
Vector 87 Occ=0.000000D+00 E= 1.349214D+00
MO Center= 2.4D-01, 1.6D-01, -3.6D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.400398 1 Zn fxxy 180 -1.106627 3 S py
177 1.086831 3 S py 174 -1.001688 3 S py
143 -0.910858 2 S py 140 0.877633 2 S py
137 -0.814731 2 S py 171 0.767393 3 S py
134 0.660997 2 S py 86 -0.549971 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.361519D+00
MO Center= -1.5D-01, 1.6D-01, 3.7D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.446874 1 Zn fxxz 141 1.042462 2 S pz
144 -1.038639 2 S pz 138 -0.961648 2 S pz
181 -0.924381 3 S pz 178 0.866390 3 S pz
175 -0.817440 3 S pz 135 0.726165 2 S pz
172 0.663451 3 S pz 87 -0.596689 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.374638D+00
MO Center= 2.3D-02, 1.6D-01, -1.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.956577 1 Zn fxyz 74 -0.275114 1 Zn fxyz
186 -0.235133 3 S dyz 149 0.220577 2 S dyz
64 0.108762 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.374681D+00
MO Center= 2.3D-02, 1.6D-01, 1.7D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.988502 1 Zn fxyy 85 -1.967497 1 Zn fxzz
125 -0.237185 2 S s 7 -0.146744 1 Zn s
162 -0.142556 3 S s 73 -0.137373 1 Zn fxyy
75 0.137669 1 Zn fxzz 54 0.131743 1 Zn dxx
148 0.122017 2 S dyy 187 0.120686 3 S dzz
Vector 91 Occ=0.000000D+00 E= 1.382925D+00
MO Center= 1.7D-02, 1.6D-01, -4.0D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.460341 1 Zn fyzz 86 -0.820623 1 Zn fyyy
78 -0.166866 1 Zn fyzz 19 0.073768 1 Zn py
16 -0.069557 1 Zn py 68 0.067895 1 Zn fyzz
76 0.055328 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.382927D+00
MO Center= 1.7D-02, 1.6D-01, -4.4D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.443928 1 Zn fyyz 89 -0.836727 1 Zn fzzz
77 -0.167810 1 Zn fyyz 20 0.079018 1 Zn pz
67 0.067498 1 Zn fyyz 17 -0.063309 1 Zn pz
79 0.054363 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.436043D+00
MO Center= 7.7D-02, 1.6D-01, 2.0D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.662894 3 S s 125 12.676489 2 S s
7 6.878169 1 Zn s 54 -6.459259 1 Zn dxx
188 -3.805787 3 S dxx 151 -3.526078 2 S dxx
191 -3.268779 3 S dyy 193 -3.245337 3 S dzz
154 -3.018682 2 S dyy 156 -3.017577 2 S dzz
Vector 94 Occ=0.000000D+00 E= 1.448288D+00
MO Center= -1.5D-01, 1.6D-01, -2.9D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.461956 2 S py 177 -1.394427 3 S py
137 -1.307706 2 S py 174 1.224496 3 S py
143 -1.192734 2 S py 180 1.121644 3 S py
134 0.650752 2 S py 171 -0.597181 3 S py
49 0.432888 1 Zn dxy 55 -0.366204 1 Zn dxy
Vector 95 Occ=0.000000D+00 E= 1.465808D+00
MO Center= -3.2D-02, 1.6D-01, -7.8D-10, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.434230 2 S pz 178 -1.412270 3 S pz
138 -1.269705 2 S pz 175 1.262351 3 S pz
144 -1.147802 2 S pz 181 1.153423 3 S pz
172 -0.622530 3 S pz 135 0.616941 2 S pz
50 0.421874 1 Zn dxz 56 -0.365814 1 Zn dxz
Vector 96 Occ=0.000000D+00 E= 1.554519D+00
MO Center= -1.4D-01, 1.6D-01, 1.7D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.794070 1 Zn s 169 2.212922 3 S s
5 2.138062 1 Zn s 7 -2.028944 1 Zn s
24 -1.916150 1 Zn px 54 1.743966 1 Zn dxx
132 -1.701696 2 S s 142 -1.605232 2 S px
57 1.413211 1 Zn dyy 59 1.411146 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597465D+00
MO Center= 1.2D-01, 1.6D-01, -1.5D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.496614 1 Zn s 5 11.267531 1 Zn s
7 -9.499541 1 Zn s 54 8.786182 1 Zn dxx
57 7.446971 1 Zn dyy 59 7.449062 1 Zn dzz
3 6.988864 1 Zn s 48 5.954313 1 Zn dxx
51 5.187109 1 Zn dyy 53 5.184398 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.598964D+00
MO Center= -9.7D-02, 1.6D-01, 7.3D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.747997 1 Zn fxxy 140 -1.133257 2 S py
177 -1.072602 3 S py 137 0.932587 2 S py
143 0.932309 2 S py 174 0.861697 3 S py
180 0.865838 3 S py 134 -0.612739 2 S py
171 -0.582735 3 S py 88 -0.510971 1 Zn fyzz
Vector 99 Occ=0.000000D+00 E= 1.611620D+00
MO Center= 1.8D-01, 1.6D-01, 4.7D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.715842 1 Zn fxxz 178 -1.218173 3 S pz
141 -1.028640 2 S pz 175 0.995156 3 S pz
181 0.974191 3 S pz 144 0.855886 2 S pz
138 0.839876 2 S pz 172 -0.644384 3 S pz
135 -0.573470 2 S pz 89 -0.497826 1 Zn fzzz
Vector 100 Occ=0.000000D+00 E= 1.842340D+00
MO Center= -7.3D-02, 1.6D-01, -1.3D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.091231 1 Zn dxx 48 2.914999 1 Zn dxx
162 -2.498956 3 S s 139 -2.149166 2 S px
176 2.054720 3 S px 4 2.014399 1 Zn s
125 -1.943733 2 S s 3 1.459191 1 Zn s
136 1.136951 2 S px 173 -1.087247 3 S px
Vector 101 Occ=0.000000D+00 E= 1.879972D+00
MO Center= -1.7D+00, 1.7D-01, -4.9D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.794920 2 S dyz 155 -1.139184 2 S dyz
84 -0.678369 1 Zn fxyz 186 -0.618684 3 S dyz
192 0.389724 3 S dyz 58 0.090934 1 Zn dyz
Vector 102 Occ=0.000000D+00 E= 1.880356D+00
MO Center= -1.8D+00, 1.7D-01, -8.0D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.922182 2 S dyy 150 -0.900969 2 S dzz
154 -0.617210 2 S dyy 156 0.540528 2 S dzz
85 0.384241 1 Zn fxzz 83 -0.272485 1 Zn fxyy
185 -0.263553 3 S dyy 187 0.257164 3 S dzz
193 -0.181584 3 S dzz 169 -0.164552 3 S s
Vector 103 Occ=0.000000D+00 E= 1.887253D+00
MO Center= 1.7D+00, 1.5D-01, -1.6D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.802762 3 S dyz 192 -1.157288 3 S dyz
149 0.646837 2 S dyz 155 -0.418980 2 S dyz
84 0.358461 1 Zn fxyz 58 0.188508 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.888565D+00
MO Center= 1.7D+00, 1.5D-01, 1.7D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.911378 3 S dyy 187 -0.880382 3 S dzz
193 0.630212 3 S dzz 169 0.579206 3 S s
191 -0.519653 3 S dyy 24 -0.478438 1 Zn px
48 -0.449584 1 Zn dxx 139 0.445293 2 S px
85 -0.399246 1 Zn fxzz 7 -0.394870 1 Zn s
Vector 105 Occ=0.000000D+00 E= 1.962146D+00
MO Center= 2.6D-01, 1.6D-01, -1.2D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.087272 1 Zn px 169 -4.050721 3 S s
132 3.840968 2 S s 83 2.170390 1 Zn fxyy
125 2.158872 2 S s 85 2.133922 1 Zn fxzz
176 -1.737210 3 S px 15 -1.395212 1 Zn px
18 -1.046142 1 Zn px 142 0.976662 2 S px
Vector 106 Occ=0.000000D+00 E= 2.023239D+00
MO Center= -6.3D-01, 1.6D-01, -1.9D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.478952 2 S dxy 152 -1.238689 2 S dxy
81 1.075781 1 Zn fxxy 183 -1.045236 3 S dxy
189 0.904397 3 S dxy 86 -0.441441 1 Zn fyyy
88 -0.442480 1 Zn fyzz 16 0.248398 1 Zn py
19 0.231071 1 Zn py 177 -0.154904 3 S py
Vector 107 Occ=0.000000D+00 E= 2.029026D+00
MO Center= -1.7D+00, 1.7D-01, 4.7D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.785078 2 S dxz 153 -1.518114 2 S dxz
82 0.946491 1 Zn fxxz 184 -0.446653 3 S dxz
87 -0.387382 1 Zn fyyz 89 -0.388232 1 Zn fzzz
56 -0.366932 1 Zn dxz 190 0.368748 3 S dxz
50 -0.310187 1 Zn dxz 38 -0.280484 1 Zn dxz
Vector 108 Occ=0.000000D+00 E= 2.041324D+00
MO Center= 6.1D-01, 1.6D-01, 6.7D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.546854 3 S dxy 189 -1.391711 3 S dxy
146 1.146723 2 S dxy 152 -1.031299 2 S dxy
37 -0.966590 1 Zn dxy 49 -0.918272 1 Zn dxy
31 0.890905 1 Zn dxy 55 -0.643712 1 Zn dxy
180 0.449841 3 S py 143 -0.406526 2 S py
Vector 109 Occ=0.000000D+00 E= 2.063103D+00
MO Center= 1.7D+00, 1.5D-01, -4.1D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.808907 3 S dxz 190 -1.613592 3 S dxz
38 -1.056422 1 Zn dxz 32 0.958905 1 Zn dxz
50 -0.938665 1 Zn dxz 147 0.557449 2 S dxz
153 -0.543133 2 S dxz 82 -0.512740 1 Zn fxxz
56 -0.507947 1 Zn dxz 181 0.399228 3 S pz
Vector 110 Occ=0.000000D+00 E= 2.084234D+00
MO Center= 1.7D-02, 1.6D-01, -1.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.678398 1 Zn dyz 34 -3.924006 1 Zn dyz
52 2.358957 1 Zn dyz 109 1.509840 1 Zn gxxyz
116 1.508783 1 Zn gyyyz 118 1.510170 1 Zn gyzzz
46 -1.369988 1 Zn dyz 58 -0.786674 1 Zn dyz
94 0.212867 1 Zn gxxyz 101 0.213409 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.084278D+00
MO Center= 1.7D-02, 1.6D-01, 2.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.347344 1 Zn dyy 41 -2.330976 1 Zn dzz
33 -1.966843 1 Zn dyy 35 1.957113 1 Zn dzz
51 1.176928 1 Zn dyy 53 -1.182089 1 Zn dzz
115 0.757631 1 Zn gyyyy 108 0.753352 1 Zn gxxyy
110 -0.756457 1 Zn gxxzz 119 -0.751810 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.160137D+00
MO Center= 3.8D-02, 1.6D-01, -2.0D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.809846 1 Zn dxy 31 -4.081792 1 Zn dxy
49 2.742749 1 Zn dxy 111 1.540992 1 Zn gxyyy
113 1.542669 1 Zn gxyzz 106 1.530457 1 Zn gxxxy
43 -1.411902 1 Zn dxy 55 -1.354669 1 Zn dxy
180 0.304576 3 S py 143 -0.298970 2 S py
Vector 113 Occ=0.000000D+00 E= 2.165252D+00
MO Center= 5.9D-02, 1.6D-01, 2.0D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.782336 1 Zn dxz 32 -4.057117 1 Zn dxz
50 2.720997 1 Zn dxz 112 1.530029 1 Zn gxyyz
114 1.531706 1 Zn gxzzz 107 1.521322 1 Zn gxxxz
44 -1.403606 1 Zn dxz 56 -1.367451 1 Zn dxz
184 0.320285 3 S dxz 181 0.316395 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.219169D+00
MO Center= -2.6D-02, 1.6D-01, 2.8D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.722203 1 Zn dxx 4 -3.707997 1 Zn s
5 -3.264404 1 Zn s 176 2.423759 3 S px
139 -2.404412 2 S px 162 -2.331413 3 S s
125 -2.216219 2 S s 36 2.151192 1 Zn dxx
35 1.840679 1 Zn dzz 33 1.821638 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.314100D+00
MO Center= 5.8D-02, 1.6D-01, 9.2D-11, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.329857 1 Zn px 162 -2.267270 3 S s
125 2.045180 2 S s 18 1.780506 1 Zn px
85 -1.787814 1 Zn fxzz 83 -1.777844 1 Zn fxyy
176 1.580141 3 S px 139 1.282472 2 S px
188 -1.262824 3 S dxx 161 1.109439 3 S s
Vector 116 Occ=0.000000D+00 E= 2.473868D+00
MO Center= 4.6D-02, 1.6D-01, -1.4D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.429771 3 S s 125 4.166906 2 S s
54 -3.899960 1 Zn dxx 36 2.437705 1 Zn dxx
30 -2.245640 1 Zn dxx 7 -2.231933 1 Zn s
169 1.810136 3 S s 161 -1.535616 3 S s
132 1.376908 2 S s 179 -1.381772 3 S px
Vector 117 Occ=0.000000D+00 E= 3.578156D+00
MO Center= -2.0D-01, 1.6D-01, -2.6D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.509104 2 S s 124 5.469402 2 S s
161 -4.933575 3 S s 162 -4.952402 3 S s
151 -2.559312 2 S dxx 154 -2.512392 2 S dyy
156 -2.512374 2 S dzz 188 2.319591 3 S dxx
191 2.267682 3 S dyy 193 2.263330 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.692102D+00
MO Center= 1.3D-01, 1.6D-01, -1.6D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.732553 3 S s 125 8.159375 2 S s
7 5.769418 1 Zn s 161 5.284285 3 S s
124 4.973693 2 S s 54 -3.926078 1 Zn dxx
188 -3.280012 3 S dxx 191 -3.116946 3 S dyy
193 -3.112483 3 S dzz 151 -3.091415 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.736657D+00
MO Center= 1.7D-02, 1.6D-01, 2.4D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.465420 1 Zn fxxy 76 1.413140 1 Zn fyyy
78 1.408540 1 Zn fyzz 13 -1.218686 1 Zn py
86 -0.937087 1 Zn fyyy 88 -0.935170 1 Zn fyzz
81 -0.923829 1 Zn fxxy 16 0.543856 1 Zn py
25 -0.510104 1 Zn py 22 -0.398870 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.739802D+00
MO Center= 1.7D-02, 1.6D-01, -2.2D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.465081 1 Zn fxxz 77 1.414889 1 Zn fyyz
79 1.410284 1 Zn fzzz 14 -1.217803 1 Zn pz
87 -0.938403 1 Zn fyyz 89 -0.936478 1 Zn fzzz
82 -0.925047 1 Zn fxxz 17 0.544333 1 Zn pz
26 -0.510015 1 Zn pz 23 -0.398275 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940637D+00
MO Center= 5.8D-02, 1.6D-01, 2.0D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.359254 1 Zn px 132 1.692874 2 S s
162 -1.646633 3 S s 169 -1.640499 3 S s
161 -1.589080 3 S s 73 -1.519743 1 Zn fxyy
75 -1.511317 1 Zn fxzz 70 -1.240833 1 Zn fxxx
124 1.240724 2 S s 125 1.241925 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192770D+00
MO Center= 9.6D-03, 1.6D-01, -8.5D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.477069 1 Zn s 3 14.641511 1 Zn s
48 11.370426 1 Zn dxx 51 11.008927 1 Zn dyy
53 11.008673 1 Zn dzz 6 -10.599933 1 Zn s
5 9.306506 1 Zn s 7 -6.327183 1 Zn s
54 6.209698 1 Zn dxx 57 6.139253 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665318D+00
MO Center= 1.7D-02, 1.6D-01, 1.8D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836240 1 Zn fyyz 87 -1.564347 1 Zn fyyz
79 -0.943941 1 Zn fzzz 89 0.525015 1 Zn fzzz
67 0.158602 1 Zn fyyz 69 -0.052947 1 Zn fzzz
20 -0.038669 1 Zn pz 17 0.034102 1 Zn pz
74 0.025495 1 Zn fxyz
Vector 124 Occ=0.000000D+00 E= 4.665318D+00
MO Center= 1.7D-02, 1.6D-01, 1.7D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.834641 1 Zn fyzz 88 -1.563108 1 Zn fyzz
76 -0.945540 1 Zn fyyy 86 0.526254 1 Zn fyyy
68 0.158626 1 Zn fyzz 66 -0.052924 1 Zn fyyy
19 -0.038839 1 Zn py 16 0.034696 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.675356D+00
MO Center= 1.7D-02, 1.6D-01, 1.1D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635295 1 Zn fxyz 84 -2.583006 1 Zn fxyz
64 0.259641 1 Zn fxyz 192 0.083080 3 S dyz
155 -0.074371 2 S dyz 186 -0.044164 3 S dyz
149 0.040893 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675365D+00
MO Center= 1.7D-02, 1.6D-01, 3.3D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.319652 1 Zn fxyy 75 -2.315617 1 Zn fxzz
83 -1.295581 1 Zn fxyy 85 1.287433 1 Zn fxzz
63 0.129852 1 Zn fxyy 65 -0.129788 1 Zn fxzz
191 0.044107 3 S dyy 193 -0.038987 3 S dzz
154 -0.038511 2 S dyy 156 0.035873 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790551D+00
MO Center= 1.8D-02, 1.6D-01, -6.3D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.968961 1 Zn fxxy 81 -1.802110 1 Zn fxxy
78 -0.770054 1 Zn fyzz 76 -0.758235 1 Zn fyyy
88 0.561569 1 Zn fyzz 86 0.555003 1 Zn fyyy
189 -0.278493 3 S dxy 152 0.256496 2 S dxy
61 0.169466 1 Zn fxxy 177 0.140695 3 S py
Vector 128 Occ=0.000000D+00 E= 4.793584D+00
MO Center= 1.8D-02, 1.6D-01, 6.3D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.969115 1 Zn fxxz 82 -1.803275 1 Zn fxxz
79 -0.764108 1 Zn fzzz 77 -0.752651 1 Zn fyyz
89 0.558748 1 Zn fzzz 87 0.552386 1 Zn fyyz
190 -0.279889 3 S dxz 153 0.256380 2 S dxz
62 0.169524 1 Zn fxxz 178 0.141830 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092469D+00
MO Center= 1.6D-02, 1.6D-01, -1.3D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.977699 1 Zn fxyy 85 1.985088 1 Zn fxzz
75 -1.717850 1 Zn fxzz 73 -1.705001 1 Zn fxyy
70 1.469977 1 Zn fxxx 15 -1.189955 1 Zn px
24 1.181306 1 Zn px 169 -1.078971 3 S s
162 1.067651 3 S s 132 0.912895 2 S s
Vector 130 Occ=0.000000D+00 E= 5.992983D+00
MO Center= 1.7D-02, 1.6D-01, -3.1D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.289767 1 Zn dyz 40 -3.932305 1 Zn dyz
109 -3.377520 1 Zn gxxyz 116 -3.392699 1 Zn gyyyz
118 -3.388724 1 Zn gyzzz 46 1.671720 1 Zn dyz
52 -1.348069 1 Zn dyz 58 0.400146 1 Zn dyz
94 -0.064924 1 Zn gxxyz 103 -0.062748 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.992995D+00
MO Center= 1.7D-02, 1.6D-01, -1.2D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.650314 1 Zn dyy 35 -2.639443 1 Zn dzz
39 -1.978169 1 Zn dyy 41 1.954136 1 Zn dzz
115 -1.704819 1 Zn gyyyy 108 -1.694386 1 Zn gxxyy
110 1.683100 1 Zn gxxzz 119 1.685880 1 Zn gzzzz
45 0.843790 1 Zn dyy 47 -0.827926 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051123D+00
MO Center= 1.6D-02, 1.6D-01, -2.7D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519220 1 Zn dxy 37 -4.160906 1 Zn dxy
111 -3.509180 1 Zn gxyyy 113 -3.504053 1 Zn gxyzz
106 -3.414448 1 Zn gxxxy 43 1.752814 1 Zn dxy
49 -1.619983 1 Zn dxy 55 0.663240 1 Zn dxy
180 -0.110817 3 S py 143 0.108567 2 S py
Vector 133 Occ=0.000000D+00 E= 6.054340D+00
MO Center= 1.6D-02, 1.6D-01, 2.7D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.520386 1 Zn dxz 38 -4.162074 1 Zn dxz
112 -3.511398 1 Zn gxyyz 114 -3.506266 1 Zn gxzzz
107 -3.415633 1 Zn gxxxz 44 1.753279 1 Zn dxz
50 -1.620744 1 Zn dxz 56 0.663481 1 Zn dxz
181 -0.110807 3 S pz 144 0.108671 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213406D+00
MO Center= 1.9D-02, 1.6D-01, -1.4D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.596127 1 Zn dxx 36 -2.869659 1 Zn dxx
54 2.280887 1 Zn dxx 162 -2.187633 3 S s
105 -2.104759 1 Zn gxxxx 117 2.107142 1 Zn gyyzz
125 -1.907473 2 S s 35 -1.806421 1 Zn dzz
33 -1.787464 1 Zn dyy 48 -1.519447 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082399D+00
MO Center= 1.7D-02, 1.6D-01, -1.4D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.910292 1 Zn gyyzz 115 -0.851771 1 Zn gyyyy
102 -0.713386 1 Zn gyyzz 119 -0.693505 1 Zn gzzzz
108 0.550960 1 Zn gxxyy 4 -0.460819 1 Zn s
110 -0.414916 1 Zn gxxzz 48 -0.170492 1 Zn dxx
51 -0.166858 1 Zn dyy 53 -0.167507 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082424D+00
MO Center= 1.7D-02, 1.6D-01, -1.6D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.387053 1 Zn gyyyz 118 -3.067617 1 Zn gyzzz
109 -0.974749 1 Zn gxxyz 101 -0.521608 1 Zn gyyyz
103 0.471466 1 Zn gyzzz 94 0.149567 1 Zn gxxyz
112 0.054363 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084417D+00
MO Center= 1.7D-02, 1.6D-01, -3.0D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.736098 1 Zn gxyzz 111 -2.454201 1 Zn gxyyy
98 -1.035179 1 Zn gxyzz 96 0.378864 1 Zn gxyyy
106 0.223355 1 Zn gxxxy 108 -0.036987 1 Zn gxxyy
91 -0.033004 1 Zn gxxxy 110 0.030271 1 Zn gxxzz
117 -0.030227 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084424D+00
MO Center= 1.7D-02, 1.6D-01, -1.1D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.027249 1 Zn gxyyz 114 -2.168502 1 Zn gxzzz
97 -1.082323 1 Zn gxyyz 99 0.332558 1 Zn gxzzz
107 -0.186572 1 Zn gxxxz 109 0.067141 1 Zn gxxyz
116 -0.031714 1 Zn gyyyz 92 0.027526 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085043D+00
MO Center= 1.8D-02, 1.6D-01, -1.7D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.695341 1 Zn gxxyy 110 -3.628710 1 Zn gxxzz
119 0.702954 1 Zn gzzzz 117 -0.659109 1 Zn gyyzz
93 -0.575820 1 Zn gxxyy 95 0.550284 1 Zn gxxzz
115 -0.512092 1 Zn gyyyy 104 -0.111828 1 Zn gzzzz
102 0.095042 1 Zn gyyzz 100 0.076141 1 Zn gyyyy
Vector 140 Occ=0.000000D+00 E= 7.085062D+00
MO Center= 1.8D-02, 1.6D-01, -9.1D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.323704 1 Zn gxxyz 118 -1.643940 1 Zn gyzzz
94 -1.126050 1 Zn gxxyz 116 -0.786047 1 Zn gyyyz
103 0.253933 1 Zn gyzzz 101 0.121986 1 Zn gyyyz
112 -0.077749 1 Zn gxyyz 107 0.032822 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.095812D+00
MO Center= 1.8D-02, 1.6D-01, 8.0D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548162 1 Zn gxxxy 113 -2.963438 1 Zn gxyzz
111 -2.388374 1 Zn gxyyy 91 -0.528814 1 Zn gxxxy
98 0.470499 1 Zn gxyzz 96 0.382097 1 Zn gxyyy
31 -0.145294 1 Zn dxy 37 0.123226 1 Zn dxy
49 0.092326 1 Zn dxy 189 0.083913 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098088D+00
MO Center= 1.8D-02, 1.6D-01, -7.3D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549908 1 Zn gxxxz 114 -2.654498 1 Zn gxzzz
112 -2.174654 1 Zn gxyyz 92 -0.529136 1 Zn gxxxz
99 0.422809 1 Zn gxzzz 97 0.349060 1 Zn gxyyz
32 -0.144505 1 Zn dxz 38 0.122777 1 Zn dxz
50 0.092300 1 Zn dxz 190 0.084287 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178700D+00
MO Center= 1.7D-02, 1.6D-01, 2.6D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.870321 1 Zn gxxzz 108 2.759927 1 Zn gxxyy
105 -1.511374 1 Zn gxxxx 117 -0.979062 1 Zn gyyzz
3 0.745149 1 Zn s 48 -0.668831 1 Zn dxx
4 0.645740 1 Zn s 5 0.645052 1 Zn s
95 -0.608838 1 Zn gxxzz 93 -0.591970 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045230D+00
MO Center= 1.8D-02, 1.6D-01, -4.0D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.384271 1 Zn s 3 27.334461 1 Zn s
6 -24.372154 1 Zn s 48 20.214233 1 Zn dxx
51 19.800376 1 Zn dyy 53 19.799891 1 Zn dzz
108 -17.454352 1 Zn gxxyy 110 -17.455852 1 Zn gxxzz
117 -17.449142 1 Zn gyyzz 39 -11.917567 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.202404D+01
MO Center= -9.0D-01, 1.6D-01, 8.3D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.308202 2 S s 125 3.222072 2 S s
161 -2.828168 3 S s 122 -2.668865 2 S s
145 -2.034834 2 S dxx 148 -2.025969 2 S dyy
150 -2.025626 2 S dzz 159 1.737529 3 S s
162 -1.692997 3 S s 154 -1.507830 2 S dyy
Vector 146 Occ=0.000000D+00 E= 1.208652D+01
MO Center= 8.8D-01, 1.5D-01, 2.9D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.387886 3 S s 161 4.237023 3 S s
125 3.250983 2 S s 124 2.742819 2 S s
159 -2.668821 3 S s 7 2.236868 1 Zn s
182 -2.085314 3 S dxx 185 -2.080140 3 S dyy
187 -2.081654 3 S dzz 122 -1.736997 2 S s
Vector 147 Occ=0.000000D+00 E= 1.542231D+01
MO Center= 1.6D-02, 1.6D-01, 5.0D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.530608 1 Zn gxxyy 115 1.515217 1 Zn gyyyy
119 -1.461564 1 Zn gzzzz 110 -1.445210 1 Zn gxxzz
39 1.354311 1 Zn dyy 41 -1.320317 1 Zn dzz
95 0.935384 1 Zn gxxzz 104 0.927633 1 Zn gzzzz
100 -0.922968 1 Zn gyyyy 93 -0.912268 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542232D+01
MO Center= 1.6D-02, 1.6D-01, 1.5D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.975893 1 Zn gxxyz 116 2.977083 1 Zn gyyyz
118 2.976625 1 Zn gyzzz 40 2.674689 1 Zn dyz
94 -1.847701 1 Zn gxxyz 101 -1.851278 1 Zn gyyyz
103 -1.850013 1 Zn gyzzz 34 -1.482614 1 Zn dyz
52 0.677142 1 Zn dyz 46 0.423854 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546406D+01
MO Center= -1.4D-01, 1.6D-01, 3.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.911648 1 Zn py 22 6.746116 1 Zn py
71 -5.487992 1 Zn fxxy 76 -5.470346 1 Zn fyyy
78 -5.469008 1 Zn fyzz 16 4.085999 1 Zn py
81 -3.577558 1 Zn fxxy 86 -3.584361 1 Zn fyyy
88 -3.584906 1 Zn fyzz 19 2.834305 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546613D+01
MO Center= -1.5D-01, 1.6D-01, -3.1D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.256546 1 Zn pz 23 7.040268 1 Zn pz
72 -5.728595 1 Zn fxxz 77 -5.709230 1 Zn fyyz
79 -5.707857 1 Zn fzzz 17 4.264148 1 Zn pz
82 -3.733112 1 Zn fxxz 87 -3.740501 1 Zn fyyz
89 -3.741065 1 Zn fzzz 20 2.957930 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.546769D+01
MO Center= 1.8D-01, 1.6D-01, 3.2D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.079465 1 Zn py 22 10.300270 1 Zn py
71 -8.389239 1 Zn fxxy 76 -8.349872 1 Zn fyyy
78 -8.347509 1 Zn fyzz 16 6.237222 1 Zn py
81 -5.461742 1 Zn fxxy 86 -5.472297 1 Zn fyyy
88 -5.473248 1 Zn fyzz 19 4.326680 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547020D+01
MO Center= 1.8D-01, 1.6D-01, -3.6D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.845984 1 Zn pz 23 10.101213 1 Zn pz
72 -8.228540 1 Zn fxxz 77 -8.189330 1 Zn fyyz
79 -8.187037 1 Zn fzzz 17 6.116620 1 Zn pz
82 -5.355572 1 Zn fxxz 87 -5.366185 1 Zn fyyz
89 -5.367115 1 Zn fzzz 20 4.243095 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556928D+01
MO Center= -3.6D-02, 1.6D-01, -6.7D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.047958 1 Zn px 21 12.067559 1 Zn px
73 -9.965035 1 Zn fxyy 75 -9.949340 1 Zn fxzz
70 -9.664192 1 Zn fxxx 15 7.192562 1 Zn px
80 -6.316739 1 Zn fxxx 83 -6.216047 1 Zn fxyy
85 -6.222506 1 Zn fxzz 18 4.890227 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558495D+01
MO Center= 4.3D-02, 1.6D-01, -5.3D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.239355 1 Zn gyyzz 48 -1.621484 1 Zn dxx
119 1.626946 1 Zn gzzzz 115 1.612526 1 Zn gyyyy
6 1.543303 1 Zn s 12 1.402527 1 Zn px
36 -1.390006 1 Zn dxx 41 1.382818 1 Zn dzz
39 1.369990 1 Zn dyy 35 -1.274807 1 Zn dzz
Vector 155 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, -2.1D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.609982 1 Zn fyyz 77 -1.490490 1 Zn fyyz
69 -0.866787 1 Zn fzzz 87 0.623618 1 Zn fyyz
79 0.512835 1 Zn fzzz 89 -0.197368 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.605123 1 Zn fyzz 78 -1.514935 1 Zn fyzz
66 -0.871645 1 Zn fyyy 88 0.605465 1 Zn fyzz
76 0.488388 1 Zn fyyy 86 -0.215520 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.7D-02, 1.6D-01, -3.7D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.137969 1 Zn fxyy 65 -2.120470 1 Zn fxzz
75 1.299883 1 Zn fxzz 73 -1.158977 1 Zn fxyy
83 0.557720 1 Zn fxyy 85 -0.457219 1 Zn fxzz
12 -0.106729 1 Zn px 21 -0.090451 1 Zn px
70 0.076057 1 Zn fxxx 15 -0.056110 1 Zn px
Vector 158 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258585 1 Zn fxyz 74 -2.458942 1 Zn fxyz
84 1.014971 1 Zn fxyz 192 -0.026404 3 S dyz
Vector 159 Occ=0.000000D+00 E= 1.564530D+01
MO Center= 4.3D-02, 1.6D-01, -2.3D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.712442 1 Zn gxxyy 110 7.727881 1 Zn gxxzz
117 7.272180 1 Zn gyyzz 6 7.119294 1 Zn s
4 -4.771048 1 Zn s 30 -4.107329 1 Zn dxx
105 4.089028 1 Zn gxxxx 33 -3.791820 1 Zn dyy
35 -3.800080 1 Zn dzz 51 -3.700776 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566905D+01
MO Center= 1.6D-02, 1.6D-01, 7.6D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.707015 1 Zn fxxy 71 -1.357854 1 Zn fxxy
81 0.867045 1 Zn fxxy 68 -0.668211 1 Zn fyzz
66 -0.659302 1 Zn fyyy 78 0.649205 1 Zn fyzz
76 0.644030 1 Zn fyyy 13 -0.337062 1 Zn py
22 -0.308759 1 Zn py 16 -0.155373 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.567114D+01
MO Center= 1.6D-02, 1.6D-01, -7.4D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707656 1 Zn fxxz 72 -1.348258 1 Zn fxxz
82 0.873668 1 Zn fxxz 69 -0.663170 1 Zn fzzz
67 -0.654632 1 Zn fyyz 79 0.656401 1 Zn fzzz
77 0.651441 1 Zn fyyz 14 -0.351190 1 Zn pz
23 -0.320845 1 Zn pz 17 -0.162734 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.584040D+01
MO Center= 1.8D-02, 1.6D-01, 3.5D-12, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.998342 1 Zn px 70 -2.689856 1 Zn fxxx
21 2.342884 1 Zn px 83 -2.046044 1 Zn fxyy
85 -2.050548 1 Zn fxzz 15 1.889019 1 Zn px
65 -1.734104 1 Zn fxzz 63 -1.715447 1 Zn fxyy
18 1.294248 1 Zn px 60 0.989257 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.703159D+01
MO Center= -1.0D+00, 1.6D-01, -1.3D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.172739 2 S py 127 -1.032044 2 S py
137 -0.810943 2 S py 167 -0.720696 3 S py
164 0.634590 3 S py 140 0.501698 2 S py
174 0.495480 3 S py 143 -0.343550 2 S py
177 -0.302634 3 S py 134 0.198306 2 S py
Vector 164 Occ=0.000000D+00 E= 1.703515D+01
MO Center= -1.8D+00, 1.7D-01, 9.7D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.310365 2 S pz 128 -1.152685 2 S pz
138 -0.907355 2 S pz 141 0.563979 2 S pz
168 -0.422618 3 S pz 144 -0.392594 2 S pz
165 0.372560 3 S pz 175 0.288482 3 S pz
135 0.235521 2 S pz 178 -0.171776 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.705708D+01
MO Center= 9.9D-01, 1.5D-01, 5.7D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.173971 3 S py 164 -1.031755 3 S py
174 -0.816663 3 S py 130 0.721969 2 S py
127 -0.634166 2 S py 177 0.517035 3 S py
137 -0.504915 2 S py 180 -0.376769 3 S py
140 0.323278 2 S py 171 0.252408 3 S py
Vector 166 Occ=0.000000D+00 E= 1.707401D+01
MO Center= 1.8D+00, 1.5D-01, -3.0D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.311215 3 S pz 165 -1.152568 3 S pz
175 -0.911357 3 S pz 178 0.574025 3 S pz
131 0.424174 2 S pz 181 -0.412289 3 S pz
128 -0.372071 2 S pz 138 -0.298788 2 S pz
172 0.267765 3 S pz 141 0.195446 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.725406D+01
MO Center= -5.0D-01, 1.6D-01, 1.6D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.098070 2 S px 24 1.049200 1 Zn px
169 -1.005011 3 S s 126 0.949662 2 S px
12 -0.890212 1 Zn px 166 -0.871010 3 S px
132 0.859330 2 S s 136 0.849013 2 S px
163 0.754810 3 S px 139 -0.713273 2 S px
Vector 168 Occ=0.000000D+00 E= 1.744251D+01
MO Center= 4.9D-01, 1.6D-01, 4.0D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.562476 3 S s 125 1.438943 2 S s
166 -1.111653 3 S px 54 -0.990049 1 Zn dxx
176 -0.962435 3 S px 163 0.950653 3 S px
173 0.919614 3 S px 129 0.884625 2 S px
139 0.786992 2 S px 126 -0.754959 2 S px
Vector 169 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.748048 1 Zn gyyzz 117 -3.113121 1 Zn gyyzz
100 -0.988621 1 Zn gyyyy 104 -0.924983 1 Zn gzzzz
115 0.545422 1 Zn gyyyy 119 0.511169 1 Zn gzzzz
93 0.196492 1 Zn gxxyy 95 -0.187455 1 Zn gxxzz
110 0.117355 1 Zn gxxzz 108 -0.091936 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.894251 1 Zn gyyyz 103 -3.767458 1 Zn gyzzz
116 -2.118993 1 Zn gyyyz 118 2.050750 1 Zn gyzzz
94 -0.382496 1 Zn gxxyz 109 0.208501 1 Zn gxxyz
97 0.055202 1 Zn gxyyz 112 -0.030041 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.935024D+01
MO Center= 1.7D-02, 1.6D-01, -2.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.932772 1 Zn gxyzz 113 -4.318300 1 Zn gxyzz
96 -2.892526 1 Zn gxyyy 111 1.573092 1 Zn gxyyy
91 0.249892 1 Zn gxxxy 106 -0.137468 1 Zn gxxxy
93 -0.042284 1 Zn gxxyy 95 0.035605 1 Zn gxxzz
102 -0.035176 1 Zn gyyzz
Vector 172 Occ=0.000000D+00 E= 1.935024D+01
MO Center= 1.7D-02, 1.6D-01, -2.4D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.276683 1 Zn gxyyz 112 -4.503432 1 Zn gxyyz
99 -2.555174 1 Zn gxzzz 114 1.391530 1 Zn gxzzz
92 -0.205166 1 Zn gxxxz 107 0.112907 1 Zn gxxxz
94 0.077059 1 Zn gxxyz 109 -0.041946 1 Zn gxxyz
101 -0.036844 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935145D+01
MO Center= 1.7D-02, 1.6D-01, -2.2D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.412557 1 Zn gxxyy 95 -4.273830 1 Zn gxxzz
108 -2.403256 1 Zn gxxyy 110 2.324771 1 Zn gxxzz
104 0.756870 1 Zn gzzzz 100 -0.689990 1 Zn gyyyy
119 -0.412845 1 Zn gzzzz 115 0.373982 1 Zn gyyyy
102 -0.271917 1 Zn gyyzz 117 0.145557 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935147D+01
MO Center= 1.7D-02, 1.6D-01, -9.8D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.687888 1 Zn gxxyz 109 -4.728846 1 Zn gxxyz
103 -1.615858 1 Zn gyzzz 101 -1.278362 1 Zn gyyyz
118 0.878819 1 Zn gyzzz 116 0.695108 1 Zn gyyyz
97 -0.095176 1 Zn gxyyz 112 0.051795 1 Zn gxyyz
92 0.038912 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935834D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.098933 1 Zn gxxxy 98 -3.557639 1 Zn gxyzz
96 -2.897549 1 Zn gxyyy 106 -2.250517 1 Zn gxxxy
113 1.923339 1 Zn gxyzz 111 1.564036 1 Zn gxyyy
93 -0.093750 1 Zn gxxyy 108 0.050858 1 Zn gxxyy
37 -0.037332 1 Zn dxy 189 -0.035084 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.936012D+01
MO Center= 1.7D-02, 1.6D-01, 2.5D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.101757 1 Zn gxxxz 99 -3.200285 1 Zn gxzzz
97 -2.658363 1 Zn gxyyz 107 -2.251981 1 Zn gxxxz
114 1.729022 1 Zn gxzzz 112 1.434027 1 Zn gxyyz
94 -0.078916 1 Zn gxxyz 109 0.043098 1 Zn gxxyz
38 -0.037292 1 Zn dxz 190 -0.035149 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941196D+01
MO Center= 1.7D-02, 1.6D-01, 1.1D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.936803 1 Zn gxxzz 93 3.778768 1 Zn gxxyy
110 -2.205336 1 Zn gxxzz 108 -2.119238 1 Zn gxxyy
90 -1.323942 1 Zn gxxxx 102 -0.990200 1 Zn gyyzz
105 0.755019 1 Zn gxxxx 104 -0.509140 1 Zn gzzzz
48 0.497427 1 Zn dxx 100 -0.482871 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488828D+01
MO Center= 1.7D-02, 1.6D-01, -3.0D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073096 1 Zn py 71 -4.078253 1 Zn fxxy
76 -4.082819 1 Zn fyyy 78 -4.082832 1 Zn fyzz
61 -3.744934 1 Zn fxxy 66 -3.743183 1 Zn fyyy
68 -3.743204 1 Zn fyzz 22 2.948054 1 Zn py
10 1.761049 1 Zn py 16 1.751352 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.489006D+01
MO Center= 1.7D-02, 1.6D-01, 3.0D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073528 1 Zn pz 72 -4.078535 1 Zn fxxz
77 -4.083117 1 Zn fyyz 79 -4.083086 1 Zn fzzz
62 -3.744982 1 Zn fxxz 67 -3.743212 1 Zn fyyz
69 -3.743248 1 Zn fzzz 23 2.948366 1 Zn pz
11 1.761090 1 Zn pz 17 1.751543 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502977D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-14, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.259870 1 Zn px 70 -4.232859 1 Zn fxxx
73 -4.185423 1 Zn fxyy 75 -4.185409 1 Zn fxzz
60 -3.752612 1 Zn fxxx 63 -3.768023 1 Zn fxyy
65 -3.768068 1 Zn fxzz 21 3.084979 1 Zn px
15 1.865326 1 Zn px 9 1.775688 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134648D+01
MO Center= 1.7D-02, 1.6D-01, 1.8D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.347288 1 Zn dyy 47 -11.243472 1 Zn dzz
33 -8.634493 1 Zn dyy 35 8.549808 1 Zn dzz
95 -7.325694 1 Zn gxxzz 100 7.330958 1 Zn gyyyy
93 7.267298 1 Zn gxxyy 104 -7.262207 1 Zn gzzzz
110 -5.418716 1 Zn gxxzz 115 5.426118 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134649D+01
MO Center= 1.7D-02, 1.6D-01, 1.6D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591442 1 Zn dyz 34 -17.184820 1 Zn dyz
94 14.593434 1 Zn gxxyz 101 14.593590 1 Zn gyyyz
103 14.593620 1 Zn gyzzz 109 10.799004 1 Zn gxxyz
116 10.798889 1 Zn gyyyz 118 10.798866 1 Zn gyzzz
40 -9.562469 1 Zn dyz 52 0.297482 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136529D+01
MO Center= 1.7D-02, 1.6D-01, -3.4D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581889 1 Zn dxy 31 -17.237871 1 Zn dxy
91 14.593010 1 Zn gxxxy 96 14.595904 1 Zn gxyyy
98 14.595914 1 Zn gxyzz 106 10.828412 1 Zn gxxxy
111 10.824431 1 Zn gxyyy 113 10.824418 1 Zn gxyzz
37 -9.515983 1 Zn dxy 49 0.348069 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136705D+01
MO Center= 1.7D-02, 1.6D-01, 3.4D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582553 1 Zn dxz 32 -17.238383 1 Zn dxz
92 14.593442 1 Zn gxxxz 97 14.596354 1 Zn gxyyz
99 14.596365 1 Zn gxzzz 107 10.828725 1 Zn gxxxz
112 10.824733 1 Zn gxyyz 114 10.824721 1 Zn gxzzz
38 -9.516283 1 Zn dxz 50 0.348074 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140571D+01
MO Center= 1.7D-02, 1.6D-01, -6.4D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027278 1 Zn dxx 30 -10.009417 1 Zn dxx
102 -8.470092 1 Zn gyyzz 90 8.406236 1 Zn gxxxx
47 -6.591414 1 Zn dzz 45 -6.415676 1 Zn dyy
117 -6.348131 1 Zn gyyzz 105 6.268052 1 Zn gxxxx
36 -5.434297 1 Zn dxx 35 5.119151 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674083D+01
MO Center= 1.7D-02, 1.6D-01, 2.2D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978281 1 Zn gxxyy 110 27.979928 1 Zn gxxzz
117 27.973007 1 Zn gyyzz 30 -21.148980 1 Zn dxx
33 -21.147682 1 Zn dyy 35 -21.150289 1 Zn dzz
93 20.627847 1 Zn gxxyy 95 20.630051 1 Zn gxxzz
102 20.624329 1 Zn gyyzz 6 17.223755 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430589D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955797 1 Zn s 30 -26.473076 1 Zn dxx
33 -26.403901 1 Zn dyy 35 -26.403827 1 Zn dzz
108 25.679034 1 Zn gxxyy 110 25.678989 1 Zn gxxzz
117 25.651728 1 Zn gyyzz 3 20.813612 1 Zn s
6 20.206983 1 Zn s 5 -15.779056 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942705D+02
MO Center= -1.2D+00, 1.6D-01, 1.8D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.712679 2 S s 122 -1.526508 2 S s
120 -1.364850 2 S s 124 1.027675 2 S s
158 -0.931231 3 S s 159 0.829219 3 S s
125 0.809490 2 S s 123 0.752909 2 S s
157 0.742220 3 S s 161 -0.567282 3 S s
Vector 189 Occ=0.000000D+00 E= 1.943398D+02
MO Center= 1.2D+00, 1.5D-01, -3.4D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.713097 3 S s 159 -1.528796 3 S s
157 -1.364946 3 S s 162 1.051894 3 S s
161 1.013092 3 S s 121 0.931830 2 S s
122 -0.832350 2 S s 120 -0.742342 2 S s
160 0.740965 3 S s 125 0.697574 2 S s
Line search:
step= 1.00 grad=-3.1D-09 hess= 3.7D-09 energy= -2575.577855 mode=accept
new step= 1.00 predicted energy= -2575.577855
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Zn 30.0000 0.01694557 0.15836684 0.00000000
2 S 16.0000 -2.21602364 0.16772173 0.00000000
3 S 16.0000 2.19907807 0.14810498 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 260.8349843668
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4483148155 18.5273129442 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.54D-06 2.51D-06 2.51D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5778545136 1.03D-04 2.34D-05 67223.5
Total DFT energy = -2575.577854513640
One electron energy = -4088.048199462336
Coulomb energy = 1373.917354732115
Exchange-Corr. energy = -122.281994150183
Nuclear repulsion energy = 260.834984366765
Numeric. integr. density = 60.999999956548
Total iterative time = 13.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475182D+02
MO Center= 1.7D-02, 1.6D-01, -3.3D-16, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914750D+01
MO Center= -2.2D+00, 1.7D-01, 7.7D-15, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654166 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910382D+01
MO Center= 2.2D+00, 1.5D-01, 3.6D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654161 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246622D+01
MO Center= 1.7D-02, 1.6D-01, -2.0D-13, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986446 1 Zn s 3 -0.045041 1 Zn s
4 0.033503 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744369D+01
MO Center= 1.7D-02, 1.6D-01, -4.9D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998883 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744350D+01
MO Center= 1.7D-02, 1.6D-01, 4.8D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998892 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744202D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-14, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998860 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.227764D+00
MO Center= -2.2D+00, 1.7D-01, 1.7D-13, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588993 2 S s 122 0.522344 2 S s
121 -0.320713 2 S s 120 -0.119651 2 S s
124 0.026782 2 S s
Vector 9 Occ=1.000000D+00 E=-8.185314D+00
MO Center= 2.2D+00, 1.5D-01, 9.8D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590234 3 S s 159 0.521365 3 S s
158 -0.320583 3 S s 157 -0.119614 3 S s
161 0.026773 3 S s
Vector 10 Occ=1.000000D+00 E=-6.196608D+00
MO Center= -2.2D+00, 1.7D-01, 5.6D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.706900 2 S py 127 0.378460 2 S py
137 0.059699 2 S py
Vector 11 Occ=1.000000D+00 E=-6.190112D+00
MO Center= -2.2D+00, 1.7D-01, -2.3D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707053 2 S pz 128 0.378568 2 S pz
138 0.059196 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.182710D+00
MO Center= -2.2D+00, 1.7D-01, 1.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707029 2 S px 126 0.378464 2 S px
136 0.060146 2 S px
Vector 13 Occ=1.000000D+00 E=-6.145839D+00
MO Center= 2.2D+00, 1.5D-01, -9.0D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707386 3 S pz 165 0.378399 3 S pz
175 0.058861 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.143830D+00
MO Center= 2.2D+00, 1.5D-01, 8.2D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707211 3 S px 163 0.378177 3 S px
173 0.060480 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141822D+00
MO Center= 2.2D+00, 1.5D-01, 2.9D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707911 3 S py 164 0.377513 3 S py
174 0.059433 3 S py
Vector 16 Occ=1.000000D+00 E=-5.099880D+00
MO Center= 1.6D-02, 1.6D-01, 7.6D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622059 1 Zn s 4 0.315081 1 Zn s
5 -0.146020 1 Zn s 30 0.145887 1 Zn dxx
33 0.145996 1 Zn dyy 35 0.145762 1 Zn dzz
6 0.087488 1 Zn s 48 0.069405 1 Zn dxx
51 0.069111 1 Zn dyy 53 0.069113 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.491292D+00
MO Center= 1.7D-02, 1.6D-01, -6.3D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984764 1 Zn py 19 -0.026559 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.490552D+00
MO Center= 1.7D-02, 1.6D-01, 5.9D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984897 1 Zn pz 20 -0.026607 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.488931D+00
MO Center= 1.7D-02, 1.6D-01, 5.8D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985633 1 Zn px 18 -0.028103 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.707772D-01
MO Center= -2.0D+00, 1.7D-01, 4.9D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714341 2 S s 123 -0.361420 2 S s
125 0.277052 2 S s 122 -0.220542 2 S s
30 0.136440 1 Zn dxx 121 0.102395 2 S s
154 0.063872 2 S dyy 33 -0.061168 1 Zn dyy
35 -0.061457 1 Zn dzz 139 0.056242 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947159D-01
MO Center= 1.8D+00, 1.5D-01, 4.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658239 3 S s 160 -0.341206 3 S s
162 0.296671 3 S s 159 -0.214083 3 S s
30 0.209528 1 Zn dxx 33 -0.101390 1 Zn dyy
124 -0.100765 2 S s 158 0.098786 3 S s
35 -0.098123 1 Zn dzz 188 0.069261 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715689D-01
MO Center= 1.2D-02, 1.6D-01, -7.3D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631388 1 Zn dxz 50 0.221752 1 Zn dxz
141 -0.042665 2 S pz 178 0.034299 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708271D-01
MO Center= 6.0D-03, 1.6D-01, 7.5D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631333 1 Zn dxy 49 0.224344 1 Zn dxy
140 -0.047894 2 S py 43 0.033789 1 Zn dxy
177 0.025421 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689530D-01
MO Center= 1.9D-02, 1.6D-01, -3.0D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884757 1 Zn dyy 35 -0.758522 1 Zn dzz
30 -0.120230 1 Zn dxx 51 0.111256 1 Zn dyy
53 -0.091265 1 Zn dzz 161 0.028219 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688596D-01
MO Center= 1.7D-02, 1.6D-01, -9.2D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658891 1 Zn dyz 52 0.204351 1 Zn dyz
46 0.035394 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641188D-01
MO Center= 1.0D-01, 1.6D-01, 1.3D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872924 1 Zn dxx 35 -0.565852 1 Zn dzz
33 -0.339028 1 Zn dyy 161 -0.197475 3 S s
124 -0.124020 2 S s 48 0.103820 1 Zn dxx
160 0.096385 3 S s 53 -0.084958 1 Zn dzz
139 0.082640 2 S px 159 0.062281 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842269D-01
MO Center= -1.2D+00, 1.6D-01, -5.7D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437673 2 S px 4 -0.337273 1 Zn s
136 0.217272 2 S px 125 -0.193387 2 S s
3 -0.164008 1 Zn s 35 0.162345 1 Zn dzz
33 0.153417 1 Zn dyy 129 -0.150972 2 S px
176 -0.144912 3 S px 162 -0.141893 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616440D-01
MO Center= -2.1D+00, 1.7D-01, -8.7D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631318 2 S py 137 0.304803 2 S py
143 0.249461 2 S py 130 -0.207473 2 S py
31 0.194452 1 Zn dxy 127 -0.109011 2 S py
134 -0.076908 2 S py 152 0.056016 2 S dxy
16 0.036982 1 Zn py 19 0.033699 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461584D-01
MO Center= -2.1D+00, 1.7D-01, -3.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620497 2 S pz 138 0.301332 2 S pz
144 0.259746 2 S pz 131 -0.204764 2 S pz
32 0.169509 1 Zn dxz 128 -0.107766 2 S pz
135 -0.079257 2 S pz 178 0.060571 3 S pz
153 0.053905 2 S dxz 181 0.042893 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.309997D-01
MO Center= 1.1D+00, 1.5D-01, -1.1D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454209 3 S px 139 0.288706 2 S px
173 0.234942 3 S px 179 0.171729 3 S px
166 -0.161508 3 S px 162 0.143732 3 S s
4 0.142024 1 Zn s 136 0.141236 2 S px
161 0.132480 3 S s 15 -0.116256 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900428D-01
MO Center= 2.0D+00, 1.5D-01, -7.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595672 3 S pz 175 0.291745 3 S pz
181 0.285732 3 S pz 32 -0.204506 1 Zn dxz
168 -0.198787 3 S pz 165 -0.105006 3 S pz
141 -0.083426 2 S pz 172 -0.079319 3 S pz
17 0.051730 1 Zn pz 190 -0.048462 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926591D-01
MO Center= 2.0D+00, 1.5D-01, 1.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556163 3 S py 180 0.331253 3 S py
174 0.268431 3 S py 167 -0.187037 3 S py
31 -0.178031 1 Zn dxy 164 -0.099198 3 S py
16 0.083327 1 Zn py 171 -0.083180 3 S py
19 0.073107 1 Zn py 140 -0.050930 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626883D-01
MO Center= -5.3D-02, 1.6D-01, 1.3D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474382 1 Zn s 139 0.322891 2 S px
176 -0.322949 3 S px 7 -0.320205 1 Zn s
30 -0.279270 1 Zn dxx 124 0.227871 2 S s
142 0.227219 2 S px 179 -0.207332 3 S px
161 0.192305 3 S s 173 -0.157981 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108391D-01
MO Center= -2.3D-02, 1.6D-01, 4.9D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585961 1 Zn pz 17 0.392207 1 Zn pz
20 0.329387 1 Zn pz 178 -0.191856 3 S pz
141 -0.178357 2 S pz 144 -0.162263 2 S pz
181 -0.161554 3 S pz 153 0.160604 2 S dxz
190 -0.130410 3 S dxz 175 -0.091174 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106433D-01
MO Center= 9.7D-03, 1.6D-01, -4.9D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587522 1 Zn py 16 0.391327 1 Zn py
19 0.327764 1 Zn py 177 -0.221576 3 S py
180 -0.193278 3 S py 140 -0.177508 2 S py
152 0.169527 2 S dxy 143 -0.167140 2 S py
189 -0.112667 3 S dxy 174 -0.103468 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293559D-01
MO Center= -1.4D+00, 1.6D-01, 1.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.397251 2 S s 7 -1.084371 1 Zn s
8 0.799257 1 Zn s 4 0.599530 1 Zn s
133 0.411356 2 S px 169 0.379297 3 S s
142 0.347200 2 S px 5 0.252406 1 Zn s
24 0.220587 1 Zn px 124 -0.213075 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169974D-01
MO Center= 9.0D-01, 1.5D-01, -2.5D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545832 1 Zn px 169 0.500218 3 S s
8 0.405274 1 Zn s 162 -0.370377 3 S s
24 0.323587 1 Zn px 7 -0.274925 1 Zn s
161 -0.230297 3 S s 4 0.222584 1 Zn s
125 0.221908 2 S s 124 0.217290 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021405D-02
MO Center= -8.2D-01, 1.6D-01, 5.1D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785634 1 Zn py 134 0.514910 2 S py
25 -0.319655 1 Zn py 16 -0.188250 1 Zn py
152 -0.165980 2 S dxy 19 -0.155730 1 Zn py
171 0.150244 3 S py 140 -0.121332 2 S py
55 0.103081 1 Zn dxy 189 0.083234 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.964982D-02
MO Center= -6.2D-01, 1.6D-01, -5.4D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804417 1 Zn pz 135 0.474880 2 S pz
26 -0.339392 1 Zn pz 17 -0.186459 1 Zn pz
172 0.185905 3 S pz 20 -0.154427 1 Zn pz
153 -0.150881 2 S dxz 141 -0.114635 2 S pz
190 0.098603 3 S dxz 178 -0.071502 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240780D-02
MO Center= -1.3D+00, 1.6D-01, -2.8D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675691 2 S px 132 1.467533 2 S s
169 -1.354602 3 S s 24 1.169793 1 Zn px
7 0.568097 1 Zn s 8 -0.513998 1 Zn s
179 0.488360 3 S px 59 -0.402604 1 Zn dzz
170 -0.388738 3 S px 57 -0.345326 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935291D-02
MO Center= 2.4D-01, 1.6D-01, -5.9D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230838 2 S pz 172 -1.005945 3 S pz
144 -0.307679 2 S pz 181 0.285492 3 S pz
29 -0.266920 1 Zn pz 56 0.194679 1 Zn dxz
141 -0.149991 2 S pz 178 0.144381 3 S pz
153 -0.093361 2 S dxz 138 -0.086216 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849746D-02
MO Center= 2.5D-01, 1.6D-01, 1.2D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274762 2 S py 171 -0.937303 3 S py
28 -0.381527 1 Zn py 143 -0.302999 2 S py
180 0.298221 3 S py 55 0.200668 1 Zn dxy
140 -0.149094 2 S py 177 0.147967 3 S py
152 -0.103120 2 S dxy 137 -0.086903 2 S py
Vector 43 Occ=0.000000D+00 E=-5.648065D-02
MO Center= 1.5D+00, 1.5D-01, -6.1D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.286140 2 S s 169 -4.805925 3 S s
24 4.199140 1 Zn px 170 2.531479 3 S px
133 1.767083 2 S px 142 0.798996 2 S px
27 0.558022 1 Zn px 8 -0.396115 1 Zn s
15 0.370635 1 Zn px 125 0.304988 2 S s
Vector 44 Occ=0.000000D+00 E=-4.261303D-02
MO Center= -1.1D-01, 1.6D-01, 2.9D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663962 1 Zn dyz 155 0.363900 2 S dyz
192 0.203355 3 S dyz 52 -0.166801 1 Zn dyz
40 -0.145953 1 Zn dyz 34 -0.115979 1 Zn dyz
149 0.088293 2 S dyz 116 -0.053950 1 Zn gyyyz
118 -0.053995 1 Zn gyzzz 186 0.053658 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208657D-02
MO Center= -1.3D-01, 1.6D-01, 5.9D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854488 1 Zn dyy 59 -0.799161 1 Zn dzz
132 -0.746936 2 S s 169 0.538412 3 S s
24 -0.485424 1 Zn px 133 -0.310193 2 S px
170 -0.255508 3 S px 156 -0.186603 2 S dzz
154 0.175473 2 S dyy 27 -0.101550 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475251D-02
MO Center= -6.3D-01, 1.6D-01, -1.8D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.404907 1 Zn s 8 -3.547408 1 Zn s
169 1.850227 3 S s 54 -1.608554 1 Zn dxx
59 -1.144633 1 Zn dzz 57 -1.120931 1 Zn dyy
133 -0.976900 2 S px 132 0.921271 2 S s
142 0.735451 2 S px 179 -0.724278 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138356D-02
MO Center= 6.0D-01, 1.6D-01, -3.7D-08, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.399767 3 S s 27 2.327277 1 Zn px
132 2.111750 2 S s 7 -1.263721 1 Zn s
125 -1.038187 2 S s 162 0.716159 3 S s
170 -0.687778 3 S px 8 0.669877 1 Zn s
54 0.435069 1 Zn dxx 179 0.356216 3 S px
Vector 48 Occ=0.000000D+00 E=-2.002057D-02
MO Center= 2.4D-01, 1.6D-01, 2.6D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961684 3 S pz 29 -1.630284 1 Zn pz
135 1.557339 2 S pz 181 -0.642249 3 S pz
26 -0.515196 1 Zn pz 144 -0.305246 2 S pz
56 0.206449 1 Zn dxz 153 -0.165835 2 S dxz
178 -0.126854 3 S pz 141 -0.096659 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894524D-02
MO Center= 3.7D-01, 1.5D-01, -2.1D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054930 3 S py 28 -1.610343 1 Zn py
134 1.449262 2 S py 180 -0.741088 3 S py
25 -0.501746 1 Zn py 55 0.278973 1 Zn dxy
143 -0.236930 2 S py 152 -0.185733 2 S dxy
177 -0.143164 3 S py 174 -0.092532 3 S py
Vector 50 Occ=0.000000D+00 E=-1.937972D-03
MO Center= 6.0D-02, 1.6D-01, 9.5D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.260111 1 Zn dxy 143 0.850126 2 S py
180 -0.796978 3 S py 134 -0.586723 2 S py
152 -0.481061 2 S dxy 189 -0.323823 3 S dxy
25 0.260592 1 Zn py 31 -0.196407 1 Zn dxy
28 0.175659 1 Zn py 146 -0.154592 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.619316D-03
MO Center= 4.3D-02, 1.6D-01, -9.3D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267770 1 Zn dxz 144 0.846802 2 S pz
181 -0.814811 3 S pz 135 -0.490166 2 S pz
153 -0.457038 2 S dxz 190 -0.368474 3 S dxz
32 -0.195702 1 Zn dxz 147 -0.149480 2 S dxz
29 0.136914 1 Zn pz 26 0.134167 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163683D-02
MO Center= -8.6D-02, 1.6D-01, 5.1D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.407960 1 Zn s 169 -9.895855 3 S s
132 -7.166341 2 S s 170 3.923798 3 S px
133 -3.794775 2 S px 8 -1.682775 1 Zn s
24 1.069765 1 Zn px 57 -1.007389 1 Zn dyy
59 -0.987949 1 Zn dzz 179 0.687788 3 S px
Vector 53 Occ=0.000000D+00 E= 3.517313D-02
MO Center= 3.1D-01, 1.6D-01, 1.9D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.332186 2 S s 24 5.118173 1 Zn px
7 -4.068971 1 Zn s 169 -3.869894 3 S s
142 1.872169 2 S px 179 1.699134 3 S px
27 1.463165 1 Zn px 125 1.094935 2 S s
170 -1.066370 3 S px 15 0.987754 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674738D-02
MO Center= 1.6D-02, 1.5D-01, -1.9D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677936 1 Zn py 16 -0.911379 1 Zn py
171 -0.753917 3 S py 19 -0.742715 1 Zn py
134 -0.665550 2 S py 28 -0.614421 1 Zn py
13 -0.304386 1 Zn py 88 0.278234 1 Zn fyzz
86 0.275598 1 Zn fyyy 81 0.236055 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.821356D-02
MO Center= 2.4D-02, 1.6D-01, 1.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684478 1 Zn pz 17 -0.910113 1 Zn pz
20 -0.741637 1 Zn pz 172 -0.741730 3 S pz
135 -0.689455 2 S pz 29 -0.603876 1 Zn pz
14 -0.304253 1 Zn pz 89 0.278257 1 Zn fzzz
87 0.275688 1 Zn fyyz 82 0.235578 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.411574D-02
MO Center= -1.7D+00, 1.7D-01, 1.6D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.282639 1 Zn px 132 14.271659 2 S s
169 -14.283409 3 S s 133 5.593615 2 S px
170 4.268082 3 S px 7 2.174193 1 Zn s
162 -1.328519 3 S s 179 1.243316 3 S px
59 -1.036154 1 Zn dzz 57 -1.001139 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864411D-02
MO Center= 1.8D+00, 1.5D-01, -2.0D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.979948 3 S s 24 6.792794 1 Zn px
132 5.718710 2 S s 170 3.890786 3 S px
7 -2.997536 1 Zn s 162 2.446255 3 S s
125 2.350076 2 S s 57 2.280357 1 Zn dyy
59 2.283981 1 Zn dzz 142 2.104130 2 S px
Vector 58 Occ=0.000000D+00 E= 1.342948D-01
MO Center= -1.6D+00, 1.7D-01, -2.1D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451775 2 S dyz 58 -0.495889 1 Zn dyz
192 -0.438935 3 S dyz 149 0.332737 2 S dyz
84 -0.126802 1 Zn fxyz 186 -0.093436 3 S dyz
52 0.039713 1 Zn dyz 40 0.036355 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.349010D-01
MO Center= -1.7D+00, 1.7D-01, 5.8D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744909 2 S dyy 156 -0.708243 2 S dzz
7 0.539594 1 Zn s 57 -0.418051 1 Zn dyy
142 -0.255044 2 S px 169 -0.243936 3 S s
162 -0.234452 3 S s 193 0.228052 3 S dzz
179 0.220528 3 S px 4 -0.201150 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587663D-01
MO Center= -1.8D+00, 1.6D-01, -5.2D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758418 2 S py 134 -2.450054 2 S py
140 -0.815891 2 S py 180 -0.811278 3 S py
28 0.482634 1 Zn py 171 0.394596 3 S py
152 -0.391164 2 S dxy 177 0.332538 3 S py
49 0.147850 1 Zn dxy 25 0.132275 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619175D-01
MO Center= -1.4D+00, 1.6D-01, 5.0D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.640937 2 S pz 135 -2.269081 2 S pz
181 -1.201378 3 S pz 141 -0.791495 2 S pz
172 0.758340 3 S pz 178 0.421268 3 S pz
29 0.356392 1 Zn pz 153 -0.332991 2 S dxz
50 0.149464 1 Zn dxz 138 -0.124698 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755333D-01
MO Center= -4.4D-01, 1.6D-01, 3.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.616565 1 Zn s 54 -7.933452 1 Zn dxx
57 -3.917860 1 Zn dyy 59 -3.902333 1 Zn dzz
142 3.704639 2 S px 179 -3.157253 3 S px
8 -3.042835 1 Zn s 162 3.045950 3 S s
125 2.575112 2 S s 132 2.390156 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924550D-01
MO Center= 1.3D+00, 1.5D-01, -8.8D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575946 3 S pz 172 2.409003 3 S pz
135 1.282264 2 S pz 144 -1.011575 2 S pz
29 -0.852293 1 Zn pz 178 0.729975 3 S pz
190 -0.634389 3 S dxz 153 0.593810 2 S dxz
141 0.275393 2 S pz 56 0.219309 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.989015D-01
MO Center= 1.6D+00, 1.5D-01, 5.3D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730429 3 S py 171 -2.443648 3 S py
134 -0.935808 2 S py 177 -0.797591 3 S py
28 0.779682 1 Zn py 189 0.616268 3 S dxy
152 -0.589614 2 S dxy 143 0.573894 2 S py
55 -0.370864 1 Zn dxy 25 0.183170 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234354D-01
MO Center= 1.7D+00, 1.5D-01, 1.0D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483561 3 S dyz 58 -0.664694 1 Zn dyz
155 0.409351 2 S dyz 186 0.328667 3 S dyz
149 0.101269 2 S dyz 84 0.092708 1 Zn fxyz
52 0.071546 1 Zn dyz 40 0.049247 1 Zn dyz
109 0.025736 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274286D-01
MO Center= 1.8D+00, 1.5D-01, 1.4D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.220951 3 S s 7 -0.938340 1 Zn s
24 -0.937410 1 Zn px 193 -0.755709 3 S dzz
191 0.723184 3 S dyy 132 -0.643682 2 S s
59 0.564482 1 Zn dzz 179 -0.508933 3 S px
142 -0.309346 2 S px 156 -0.195815 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400816D-01
MO Center= 4.3D-01, 1.6D-01, 1.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.585654 1 Zn px 169 -14.290248 3 S s
132 12.263429 2 S s 179 4.266998 3 S px
142 3.501854 2 S px 162 -1.851748 3 S s
27 1.677796 1 Zn px 170 1.573626 3 S px
133 1.307791 2 S px 54 0.998827 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.573068D-01
MO Center= -1.7D-01, 1.6D-01, -2.7D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683755 2 S pz 181 1.448459 3 S pz
172 -1.256127 3 S pz 135 -1.247778 2 S pz
153 0.987902 2 S dxz 190 -0.764047 3 S dxz
56 0.484589 1 Zn dxz 17 -0.479513 1 Zn pz
29 0.475266 1 Zn pz 178 -0.455979 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574864D-01
MO Center= -2.5D-01, 1.6D-01, 2.2D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.771005 2 S py 180 1.376636 3 S py
134 -1.264103 2 S py 171 -1.260717 3 S py
152 1.029321 2 S dxy 55 0.774916 1 Zn dxy
189 -0.677748 3 S dxy 177 -0.487603 3 S py
28 0.482797 1 Zn py 16 -0.465233 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796559D-01
MO Center= -4.6D-01, 1.6D-01, -6.8D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.194392 1 Zn s 169 -9.693084 3 S s
125 4.893158 2 S s 24 4.836025 1 Zn px
132 -3.932566 2 S s 170 3.928750 3 S px
57 -2.593046 1 Zn dyy 59 -2.589707 1 Zn dzz
124 -1.660823 2 S s 133 -1.575213 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025151D-01
MO Center= 5.0D-01, 1.6D-01, -1.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.358447 1 Zn px 132 9.020970 2 S s
7 -8.269236 1 Zn s 162 -6.233117 3 S s
125 5.059390 2 S s 133 3.212200 2 S px
169 -2.205493 3 S s 161 1.958811 3 S s
188 1.600189 3 S dxx 57 1.314567 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679708D-01
MO Center= 3.5D-01, 1.6D-01, 8.6D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684619 1 Zn dxz 181 -1.785089 3 S pz
144 1.515219 2 S pz 50 -1.230344 1 Zn dxz
190 1.082528 3 S dxz 153 0.839252 2 S dxz
172 0.597085 3 S pz 32 0.564335 1 Zn dxz
135 -0.453511 2 S pz 38 -0.335475 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711910D-01
MO Center= 5.5D-01, 1.5D-01, -7.8D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624298 1 Zn dxy 180 -1.804501 3 S py
143 1.433416 2 S py 49 -1.250183 1 Zn dxy
189 1.148116 3 S dxy 152 0.746603 2 S dxy
171 0.616109 3 S py 31 0.577289 1 Zn dxy
134 -0.411308 2 S py 37 -0.336568 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.900998D-01
MO Center= -1.5D-01, 1.6D-01, -3.3D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.504189 1 Zn dxx 4 2.559376 1 Zn s
5 2.405481 1 Zn s 169 -2.128611 3 S s
132 -1.789151 2 S s 57 1.670636 1 Zn dyy
59 1.648529 1 Zn dzz 133 -1.258460 2 S px
170 1.237422 3 S px 162 -0.999370 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019508D-01
MO Center= 1.6D-02, 1.6D-01, -1.8D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709823 1 Zn dyz 58 -1.548054 1 Zn dyz
34 -1.363289 1 Zn dyz 40 0.659048 1 Zn dyz
109 0.275760 1 Zn gxxyz 116 0.275373 1 Zn gyyyz
118 0.275000 1 Zn gyzzz 46 -0.218604 1 Zn dyz
103 0.025126 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.020864D-01
MO Center= 1.6D-02, 1.6D-01, 5.5D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.369882 1 Zn dyy 53 -1.339511 1 Zn dzz
57 -0.811628 1 Zn dyy 59 0.736567 1 Zn dzz
35 0.697713 1 Zn dzz 33 -0.665204 1 Zn dyy
41 -0.338508 1 Zn dzz 39 0.320350 1 Zn dyy
162 -0.188725 3 S s 125 -0.145678 2 S s
Vector 77 Occ=0.000000D+00 E= 5.385770D-01
MO Center= -9.0D-01, 1.6D-01, 9.3D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.244883 2 S s 162 11.291910 3 S s
54 -8.291647 1 Zn dxx 4 6.056926 1 Zn s
142 4.884548 2 S px 5 4.619087 1 Zn s
179 -2.960739 3 S px 124 -2.920184 2 S s
59 2.148156 1 Zn dzz 57 2.126192 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.609012D-01
MO Center= 9.3D-01, 1.5D-01, 2.5D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.821222 3 S s 179 -3.770623 3 S px
4 3.617850 1 Zn s 5 3.368212 1 Zn s
7 -2.900301 1 Zn s 15 -2.866655 1 Zn px
57 2.275561 1 Zn dyy 59 2.275942 1 Zn dzz
18 -2.213824 1 Zn px 125 -2.219655 2 S s
Vector 79 Occ=0.000000D+00 E= 6.066754D-01
MO Center= 9.3D-02, 1.6D-01, -7.5D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792028 1 Zn dxy 31 -1.293839 1 Zn dxy
55 -1.229070 1 Zn dxy 189 0.801098 3 S dxy
152 0.650126 2 S dxy 37 0.623624 1 Zn dxy
111 0.261386 1 Zn gxyyy 113 0.260858 1 Zn gxyzz
106 0.250458 1 Zn gxxxy 171 0.230358 3 S py
Vector 80 Occ=0.000000D+00 E= 6.085905D-01
MO Center= 6.5D-02, 1.6D-01, 7.1D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.802765 1 Zn dxz 32 -1.297180 1 Zn dxz
56 -1.249941 1 Zn dxz 190 0.772395 3 S dxz
153 0.658586 2 S dxz 38 0.624576 1 Zn dxz
112 0.262390 1 Zn gxyyz 114 0.261856 1 Zn gxzzz
107 0.251571 1 Zn gxxxz 172 0.232955 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.250153D-01
MO Center= 2.1D-01, 1.6D-01, 1.9D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.549114 1 Zn s 54 -12.455009 1 Zn dxx
162 9.324482 3 S s 5 -8.198266 1 Zn s
57 -7.581694 1 Zn dyy 59 -7.586268 1 Zn dzz
125 6.947814 2 S s 4 -6.381235 1 Zn s
179 -3.476915 3 S px 3 -3.277539 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.512782D-01
MO Center= 1.7D-02, 1.6D-01, 3.8D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.567368 1 Zn fxxy 16 1.552668 1 Zn py
25 -1.391339 1 Zn py 86 -1.386676 1 Zn fyyy
88 -1.382426 1 Zn fyzz 19 0.972465 1 Zn py
13 0.877998 1 Zn py 171 0.384470 3 S py
134 0.363265 2 S py 22 -0.353391 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.552636D-01
MO Center= 1.6D-02, 1.6D-01, -3.6D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.567774 1 Zn fxxz 17 1.551936 1 Zn pz
26 -1.388330 1 Zn pz 87 -1.388339 1 Zn fyyz
89 -1.383462 1 Zn fzzz 20 0.971539 1 Zn pz
14 0.877596 1 Zn pz 172 0.382382 3 S pz
135 0.363010 2 S pz 23 -0.353339 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.113639D-01
MO Center= 7.8D-02, 1.6D-01, 3.7D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.527184 1 Zn px 169 -7.128502 3 S s
132 6.268252 2 S s 170 2.191005 3 S px
15 -1.991709 1 Zn px 133 1.864817 2 S px
80 1.706025 1 Zn fxxx 83 1.675372 1 Zn fxyy
85 1.669206 1 Zn fxzz 125 1.618486 2 S s
Vector 85 Occ=0.000000D+00 E= 9.794460D-01
MO Center= 2.4D-02, 1.6D-01, 3.8D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.884034 1 Zn s 5 4.323765 1 Zn s
54 3.459116 1 Zn dxx 132 -2.853510 2 S s
7 2.710357 1 Zn s 48 -2.474559 1 Zn dxx
125 2.479417 2 S s 162 2.437459 3 S s
169 -2.148662 3 S s 57 1.856410 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.264574D+00
MO Center= -4.8D-01, 1.6D-01, -4.7D-10, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.717990 2 S s 162 -6.476572 3 S s
24 3.153428 1 Zn px 151 -3.085348 2 S dxx
154 -3.053087 2 S dyy 156 -3.045574 2 S dzz
191 2.290578 3 S dyy 193 2.295118 3 S dzz
188 2.222834 3 S dxx 123 -1.220859 2 S s
Vector 87 Occ=0.000000D+00 E= 1.341276D+00
MO Center= -7.9D-01, 1.6D-01, -2.8D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.377730 2 S py 143 -1.315200 2 S py
81 1.290529 1 Zn fxxy 137 -1.238229 2 S py
134 0.882681 2 S py 180 -0.715383 3 S py
177 0.608910 3 S py 174 -0.584770 3 S py
171 0.554665 3 S py 86 -0.511326 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.345788D+00
MO Center= -5.2D-01, 1.6D-01, 3.1D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.329280 1 Zn fxxz 141 1.260204 2 S pz
144 -1.221974 2 S pz 138 -1.138023 2 S pz
135 0.834082 2 S pz 181 -0.836260 3 S pz
178 0.754350 3 S pz 175 -0.709060 3 S pz
172 0.622896 3 S pz 87 -0.546341 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.376340D+00
MO Center= 1.6D-02, 1.6D-01, 5.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.951178 1 Zn fxyz 74 -0.273821 1 Zn fxyz
149 0.243219 2 S dyz 186 -0.228709 3 S dyz
64 0.108672 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.376385D+00
MO Center= 1.6D-02, 1.6D-01, -2.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.987340 1 Zn fxyy 85 -1.963264 1 Zn fxzz
125 0.211213 2 S s 162 0.201579 3 S s
73 -0.137259 1 Zn fxyy 7 0.136301 1 Zn s
75 0.136496 1 Zn fxzz 150 -0.131210 2 S dzz
185 -0.121778 3 S dyy 54 -0.117625 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 1.384838D+00
MO Center= 1.7D-02, 1.6D-01, -1.7D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.458472 1 Zn fyzz 86 -0.822046 1 Zn fyyy
78 -0.166113 1 Zn fyzz 19 0.074291 1 Zn py
16 -0.069112 1 Zn py 68 0.067878 1 Zn fyzz
76 0.055289 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.384840D+00
MO Center= 1.7D-02, 1.6D-01, -1.6D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.447801 1 Zn fyyz 89 -0.832661 1 Zn fzzz
77 -0.167363 1 Zn fyyz 20 0.077666 1 Zn pz
67 0.067596 1 Zn fyyz 17 -0.064521 1 Zn pz
79 0.054036 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.432421D+00
MO Center= 4.7D-01, 1.6D-01, -2.2D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.222735 3 S s 125 12.032750 2 S s
7 6.902886 1 Zn s 54 -6.464976 1 Zn dxx
188 -4.011332 3 S dxx 191 -3.449206 3 S dyy
193 -3.456796 3 S dzz 151 -3.287899 2 S dxx
132 -2.830544 2 S s 154 -2.803767 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.442860D+00
MO Center= 1.8D-01, 1.6D-01, -7.5D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.453454 3 S pz 141 1.353246 2 S pz
175 1.304052 3 S pz 181 1.215406 3 S pz
138 -1.181255 2 S pz 144 -1.073844 2 S pz
172 -0.668506 3 S pz 135 0.564790 2 S pz
82 -0.423449 1 Zn fxxz 50 0.419676 1 Zn dxz
Vector 95 Occ=0.000000D+00 E= 1.445997D+00
MO Center= 2.5D-01, 1.6D-01, 6.3D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.422858 3 S py 140 -1.291790 2 S py
174 -1.295948 3 S py 180 -1.207450 3 S py
137 1.118361 2 S py 143 1.014052 2 S py
171 0.669562 3 S py 81 0.661459 1 Zn fxxy
134 -0.525614 2 S py 49 -0.397890 1 Zn dxy
Vector 96 Occ=0.000000D+00 E= 1.550152D+00
MO Center= -2.8D-01, 1.6D-01, -3.5D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.156832 1 Zn s 5 2.393502 1 Zn s
169 2.232295 3 S s 7 -2.106203 1 Zn s
24 -1.955471 1 Zn px 132 -1.763995 2 S s
54 1.661808 1 Zn dxx 142 -1.561708 2 S px
57 1.551381 1 Zn dyy 59 1.552627 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597702D+00
MO Center= 1.3D-01, 1.6D-01, 2.1D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.438940 1 Zn s 5 11.216624 1 Zn s
7 -9.442700 1 Zn s 54 8.784977 1 Zn dxx
57 7.416886 1 Zn dyy 59 7.416427 1 Zn dzz
3 6.974052 1 Zn s 48 5.966564 1 Zn dxx
51 5.176135 1 Zn dyy 53 5.173630 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.600667D+00
MO Center= 3.4D-01, 1.6D-01, -8.1D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.756089 1 Zn fxxz 178 -1.251515 3 S pz
175 1.020980 3 S pz 181 0.995896 3 S pz
141 -0.917596 2 S pz 144 0.771108 2 S pz
138 0.737167 2 S pz 172 -0.651495 3 S pz
135 -0.521833 2 S pz 89 -0.511069 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.602186D+00
MO Center= 5.3D-01, 1.6D-01, -3.6D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.711672 1 Zn fxxy 177 -1.344961 3 S py
174 1.110347 3 S py 180 1.067848 3 S py
140 -0.840736 2 S py 143 0.716705 2 S py
171 -0.692468 3 S py 137 0.670232 2 S py
88 -0.497749 1 Zn fyzz 86 -0.492413 1 Zn fyyy
Vector 100 Occ=0.000000D+00 E= 1.832278D+00
MO Center= -1.5D+00, 1.6D-01, -4.2D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.963644 1 Zn dxx 48 1.761302 1 Zn dxx
162 -1.628660 3 S s 139 -1.336921 2 S px
125 -1.288375 2 S s 4 1.280321 1 Zn s
176 1.210053 3 S px 3 0.913079 1 Zn s
148 0.864335 2 S dyy 169 -0.816591 3 S s
Vector 101 Occ=0.000000D+00 E= 1.834871D+00
MO Center= -2.2D+00, 1.7D-01, -2.0D-11, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.901457 2 S dyz 155 -1.221572 2 S dyz
84 -0.588557 1 Zn fxyz 58 0.147095 1 Zn dyz
186 -0.042588 3 S dyz
Vector 102 Occ=0.000000D+00 E= 1.839269D+00
MO Center= -9.7D-01, 1.6D-01, 4.3D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.421319 1 Zn dxx 48 2.298325 1 Zn dxx
162 -1.975842 3 S s 139 -1.749553 2 S px
176 1.597660 3 S px 4 1.533823 1 Zn s
125 -1.511147 2 S s 3 1.129971 1 Zn s
169 -1.025183 3 S s 136 0.911801 2 S px
Vector 103 Occ=0.000000D+00 E= 1.902609D+00
MO Center= 2.2D+00, 1.5D-01, 1.1D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.907018 3 S dyz 192 -1.217899 3 S dyz
84 0.530678 1 Zn fxyz 58 0.151298 1 Zn dyz
149 0.073562 2 S dyz 155 -0.055493 2 S dyz
Vector 104 Occ=0.000000D+00 E= 1.904230D+00
MO Center= 2.2D+00, 1.5D-01, -2.8D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.958375 3 S dzz 185 0.945570 3 S dyy
191 -0.608816 3 S dyy 193 0.607506 3 S dzz
83 0.369968 1 Zn fxyy 24 0.238599 1 Zn px
169 -0.234733 3 S s 85 -0.160059 1 Zn fxzz
132 0.149526 2 S s 139 -0.103944 2 S px
Vector 105 Occ=0.000000D+00 E= 1.961892D+00
MO Center= 4.0D-01, 1.6D-01, -2.6D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.041671 1 Zn px 169 -3.946440 3 S s
132 3.882327 2 S s 125 2.164511 2 S s
85 2.141518 1 Zn fxzz 83 2.118337 1 Zn fxyy
176 -1.842924 3 S px 15 -1.375527 1 Zn px
18 -1.030959 1 Zn px 188 1.002479 3 S dxx
Vector 106 Occ=0.000000D+00 E= 2.001058D+00
MO Center= -1.9D+00, 1.7D-01, 9.5D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.837042 2 S dxy 152 -1.578161 2 S dxy
81 0.900103 1 Zn fxxy 55 -0.456620 1 Zn dxy
49 -0.393026 1 Zn dxy 86 -0.366863 1 Zn fyyy
88 -0.367796 1 Zn fyzz 37 -0.357684 1 Zn dxy
31 0.345803 1 Zn dxy 143 -0.310537 2 S py
Vector 107 Occ=0.000000D+00 E= 2.010504D+00
MO Center= -1.9D+00, 1.7D-01, -9.4D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.820561 2 S dxz 153 -1.559814 2 S dxz
82 0.923279 1 Zn fxxz 56 -0.425426 1 Zn dxz
87 -0.376667 1 Zn fyyz 89 -0.377551 1 Zn fzzz
50 -0.362409 1 Zn dxz 38 -0.327619 1 Zn dxz
32 0.317918 1 Zn dxz 144 -0.291720 2 S pz
Vector 108 Occ=0.000000D+00 E= 2.055690D+00
MO Center= 1.8D+00, 1.5D-01, -4.1D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.842525 3 S dxz 190 -1.641269 3 S dxz
38 -0.948884 1 Zn dxz 32 0.864857 1 Zn dxz
50 -0.864707 1 Zn dxz 82 -0.595466 1 Zn fxxz
56 -0.503015 1 Zn dxz 153 -0.417492 2 S dxz
147 0.413471 2 S dxz 181 0.387922 3 S pz
Vector 109 Occ=0.000000D+00 E= 2.060847D+00
MO Center= 1.9D+00, 1.5D-01, 3.5D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.853053 3 S dxy 189 -1.646868 3 S dxy
37 -0.993387 1 Zn dxy 31 0.900476 1 Zn dxy
49 -0.880960 1 Zn dxy 81 -0.628267 1 Zn fxxy
55 -0.460739 1 Zn dxy 180 0.369074 3 S py
111 -0.354709 1 Zn gxyyy 113 -0.354884 1 Zn gxyzz
Vector 110 Occ=0.000000D+00 E= 2.085245D+00
MO Center= 1.7D-02, 1.6D-01, -2.6D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.677759 1 Zn dyz 34 -3.923597 1 Zn dyz
52 2.359019 1 Zn dyz 109 1.509266 1 Zn gxxyz
116 1.508137 1 Zn gyyyz 118 1.509628 1 Zn gyzzz
46 -1.369721 1 Zn dyz 58 -0.786528 1 Zn dyz
94 0.212953 1 Zn gxxyz 101 0.213384 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.085279D+00
MO Center= 1.7D-02, 1.6D-01, 2.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351109 1 Zn dyy 41 -2.326520 1 Zn dzz
33 -1.969305 1 Zn dyy 35 1.954198 1 Zn dzz
51 1.177091 1 Zn dyy 53 -1.181957 1 Zn dzz
115 0.759264 1 Zn gyyyy 108 0.753576 1 Zn gxxyy
110 -0.755645 1 Zn gxxzz 119 -0.749568 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.161317D+00
MO Center= 6.3D-02, 1.6D-01, -2.0D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.790210 1 Zn dxy 31 -4.064265 1 Zn dxy
49 2.726149 1 Zn dxy 111 1.533666 1 Zn gxyyy
113 1.535447 1 Zn gxyzz 106 1.524150 1 Zn gxxxy
43 -1.405978 1 Zn dxy 55 -1.359378 1 Zn dxy
183 0.318164 3 S dxy 180 0.313337 3 S py
Vector 113 Occ=0.000000D+00 E= 2.164345D+00
MO Center= 5.3D-02, 1.6D-01, 2.0D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.800069 1 Zn dxz 32 -4.073747 1 Zn dxz
50 2.736070 1 Zn dxz 112 1.535752 1 Zn gxyyz
114 1.537541 1 Zn gxzzz 107 1.526013 1 Zn gxxxz
44 -1.408715 1 Zn dxz 56 -1.354440 1 Zn dxz
181 0.308459 3 S pz 144 -0.295887 2 S pz
Vector 114 Occ=0.000000D+00 E= 2.215164D+00
MO Center= -2.6D-01, 1.6D-01, -2.4D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.660883 1 Zn dxx 4 -3.715852 1 Zn s
5 -3.275924 1 Zn s 139 -2.512763 2 S px
125 -2.394232 2 S s 176 2.283553 3 S px
162 -2.156086 3 S s 36 2.097421 1 Zn dxx
35 1.827258 1 Zn dzz 33 1.803881 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.309352D+00
MO Center= 1.5D-01, 1.6D-01, -6.5D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.323649 1 Zn px 162 -2.287697 3 S s
125 1.915920 2 S s 18 1.777194 1 Zn px
83 -1.780289 1 Zn fxyy 85 -1.781791 1 Zn fxzz
176 1.755864 3 S px 188 -1.366581 3 S dxx
124 -1.108346 2 S s 139 1.103285 2 S px
Vector 116 Occ=0.000000D+00 E= 2.472083D+00
MO Center= 2.0D-01, 1.6D-01, -4.3D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.539628 3 S s 125 3.953018 2 S s
54 -3.879096 1 Zn dxx 36 2.446293 1 Zn dxx
7 -2.266840 1 Zn s 30 -2.261676 1 Zn dxx
169 1.818916 3 S s 161 -1.574479 3 S s
179 -1.428355 3 S px 132 1.392969 2 S s
Vector 117 Occ=0.000000D+00 E= 3.564324D+00
MO Center= -8.6D-01, 1.6D-01, -4.5D-13, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.854832 2 S s 124 6.209133 2 S s
161 -4.017296 3 S s 162 -3.432558 3 S s
151 -3.038453 2 S dxx 154 -2.982826 2 S dyy
156 -2.980918 2 S dzz 123 -2.566030 2 S s
145 -2.312497 2 S dxx 148 -2.307032 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.687230D+00
MO Center= 7.8D-01, 1.5D-01, -1.2D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.380368 3 S s 125 7.205281 2 S s
161 5.993397 3 S s 7 5.655348 1 Zn s
124 4.026204 2 S s 54 -3.879747 1 Zn dxx
188 -3.609666 3 S dxx 191 -3.422531 3 S dyy
193 -3.424076 3 S dzz 160 -2.727887 3 S s
Vector 119 Occ=0.000000D+00 E= 3.737214D+00
MO Center= 1.7D-02, 1.6D-01, 2.1D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.464715 1 Zn fxxy 76 1.413003 1 Zn fyyy
78 1.408029 1 Zn fyzz 13 -1.218123 1 Zn py
86 -0.937381 1 Zn fyyy 88 -0.935530 1 Zn fyzz
81 -0.924303 1 Zn fxxy 16 0.544119 1 Zn py
25 -0.510056 1 Zn py 22 -0.398511 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.740222D+00
MO Center= 1.7D-02, 1.6D-01, -1.9D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464899 1 Zn fxxz 77 1.414289 1 Zn fyyz
79 1.409319 1 Zn fzzz 14 -1.216529 1 Zn pz
87 -0.939043 1 Zn fyyz 89 -0.937183 1 Zn fzzz
82 -0.925869 1 Zn fxxz 17 0.544985 1 Zn pz
26 -0.509985 1 Zn pz 23 -0.397470 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940151D+00
MO Center= 8.0D-02, 1.6D-01, 1.3D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.355652 1 Zn px 162 -1.791387 3 S s
132 1.733002 2 S s 161 -1.671253 3 S s
169 -1.600158 3 S s 73 -1.518110 1 Zn fxyy
75 -1.509750 1 Zn fxzz 70 -1.241747 1 Zn fxxx
12 1.180022 1 Zn px 124 1.122932 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192995D+00
MO Center= 1.0D-02, 1.6D-01, -4.7D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.478064 1 Zn s 3 14.642581 1 Zn s
48 11.370462 1 Zn dxx 51 11.010241 1 Zn dyy
53 11.009934 1 Zn dzz 6 -10.601179 1 Zn s
5 9.306912 1 Zn s 7 -6.328311 1 Zn s
54 6.212665 1 Zn dxx 57 6.139879 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665596D+00
MO Center= 1.7D-02, 1.6D-01, 1.9D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.833835 1 Zn fyzz 88 -1.563121 1 Zn fyzz
76 -0.946299 1 Zn fyyy 86 0.526870 1 Zn fyyy
68 0.158665 1 Zn fyzz 66 -0.052998 1 Zn fyyy
19 -0.038937 1 Zn py 16 0.034699 1 Zn py
Vector 124 Occ=0.000000D+00 E= 4.665596D+00
MO Center= 1.7D-02, 1.6D-01, 2.0D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.837000 1 Zn fyyz 87 -1.565289 1 Zn fyyz
79 -0.943135 1 Zn fzzz 89 0.524703 1 Zn fzzz
67 0.158735 1 Zn fyyz 69 -0.052928 1 Zn fzzz
20 -0.038599 1 Zn pz 17 0.034124 1 Zn pz
74 0.025697 1 Zn fxyz
Vector 125 Occ=0.000000D+00 E= 4.675130D+00
MO Center= 1.7D-02, 1.6D-01, 9.0D-12, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635174 1 Zn fxyz 84 -2.584048 1 Zn fxyz
64 0.259968 1 Zn fxyz 192 0.083348 3 S dyz
155 -0.073684 2 S dyz 186 -0.044336 3 S dyz
149 0.040447 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675140D+00
MO Center= 1.7D-02, 1.6D-01, 2.4D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.318857 1 Zn fxyy 75 -2.316297 1 Zn fxzz
83 -1.294803 1 Zn fxyy 85 1.289256 1 Zn fxzz
63 0.129918 1 Zn fxyy 65 -0.130050 1 Zn fxzz
191 0.042963 3 S dyy 193 -0.040451 3 S dzz
154 -0.038491 2 S dyy 156 0.035193 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790832D+00
MO Center= 1.9D-02, 1.6D-01, -6.3D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.969049 1 Zn fxxy 81 -1.802852 1 Zn fxxy
78 -0.773024 1 Zn fyzz 76 -0.757075 1 Zn fyyy
88 0.563237 1 Zn fyzz 86 0.554351 1 Zn fyyy
189 -0.280150 3 S dxy 152 0.254664 2 S dxy
61 0.169556 1 Zn fxxy 177 0.142139 3 S py
Vector 128 Occ=0.000000D+00 E= 4.792648D+00
MO Center= 1.9D-02, 1.6D-01, 6.3D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.968579 1 Zn fxxz 82 -1.803123 1 Zn fxxz
79 -0.765518 1 Zn fzzz 77 -0.749841 1 Zn fyyz
89 0.559238 1 Zn fzzz 87 0.550506 1 Zn fyyz
190 -0.279729 3 S dxz 153 0.255152 2 S dxz
62 0.169730 1 Zn fxxz 178 0.141710 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092062D+00
MO Center= 1.7D-02, 1.6D-01, -5.7D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.978640 1 Zn fxyy 85 1.984921 1 Zn fxzz
75 -1.717312 1 Zn fxzz 73 -1.706974 1 Zn fxyy
70 1.469447 1 Zn fxxx 15 -1.189802 1 Zn px
24 1.181968 1 Zn px 162 1.079148 3 S s
169 -1.082361 3 S s 132 0.909603 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993265D+00
MO Center= 1.7D-02, 1.6D-01, -2.2D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.290352 1 Zn dyz 40 -3.932915 1 Zn dyz
109 -3.378882 1 Zn gxxyz 116 -3.392419 1 Zn gyyyz
118 -3.388832 1 Zn gyzzz 46 1.671893 1 Zn dyz
52 -1.348252 1 Zn dyz 58 0.400156 1 Zn dyz
94 -0.064855 1 Zn gxxyz 103 -0.062954 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993272D+00
MO Center= 1.7D-02, 1.6D-01, -2.0D-13, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.652691 1 Zn dyy 35 -2.637624 1 Zn dzz
39 -1.979678 1 Zn dyy 41 1.953214 1 Zn dzz
115 -1.705954 1 Zn gyyyy 108 -1.693440 1 Zn gxxyy
110 1.685394 1 Zn gxxzz 119 1.684642 1 Zn gzzzz
45 0.844248 1 Zn dyy 47 -0.827632 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051438D+00
MO Center= 1.6D-02, 1.6D-01, -2.7D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519764 1 Zn dxy 37 -4.161485 1 Zn dxy
111 -3.508757 1 Zn gxyyy 113 -3.505260 1 Zn gxyzz
106 -3.414694 1 Zn gxxxy 43 1.752980 1 Zn dxy
49 -1.620074 1 Zn dxy 55 0.663164 1 Zn dxy
180 -0.110770 3 S py 143 0.108560 2 S py
Vector 133 Occ=0.000000D+00 E= 6.053527D+00
MO Center= 1.6D-02, 1.6D-01, 2.7D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.521136 1 Zn dxz 38 -4.163013 1 Zn dxz
112 -3.510045 1 Zn gxyyz 114 -3.506556 1 Zn gxzzz
107 -3.416122 1 Zn gxxxz 44 1.753468 1 Zn dxz
50 -1.620698 1 Zn dxz 56 0.663202 1 Zn dxz
181 -0.110774 3 S pz 144 0.108556 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213641D+00
MO Center= 1.9D-02, 1.6D-01, -1.1D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.595128 1 Zn dxx 36 -2.868109 1 Zn dxx
54 2.279356 1 Zn dxx 162 -2.187958 3 S s
105 -2.103409 1 Zn gxxxx 117 2.109961 1 Zn gyyzz
125 -1.902680 2 S s 35 -1.810780 1 Zn dzz
33 -1.785809 1 Zn dyy 48 -1.521612 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082657D+00
MO Center= 1.7D-02, 1.6D-01, -1.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.879237 1 Zn gyyzz 115 -0.872076 1 Zn gyyyy
102 -0.709005 1 Zn gyyzz 108 0.698489 1 Zn gxxyy
119 -0.664600 1 Zn gzzzz 110 -0.561698 1 Zn gxxzz
4 -0.456578 1 Zn s 48 -0.169168 1 Zn dxx
51 -0.165174 1 Zn dyy 53 -0.165740 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082682D+00
MO Center= 1.7D-02, 1.6D-01, -1.7D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.416675 1 Zn gyyyz 118 -2.997324 1 Zn gyzzz
109 -1.273562 1 Zn gxxyz 101 -0.526066 1 Zn gyyyz
103 0.460569 1 Zn gyzzz 94 0.195454 1 Zn gxxyz
112 0.057834 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084467D+00
MO Center= 1.7D-02, 1.6D-01, -2.8D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.740046 1 Zn gxyzz 111 -2.450912 1 Zn gxyyy
98 -1.035547 1 Zn gxyzz 96 0.378149 1 Zn gxyyy
106 0.216943 1 Zn gxxxy 108 -0.036757 1 Zn gxxyy
91 -0.032134 1 Zn gxxxy 117 -0.030470 1 Zn gyyzz
110 0.030186 1 Zn gxxzz
Vector 138 Occ=0.000000D+00 E= 7.084473D+00
MO Center= 1.7D-02, 1.6D-01, -6.0D-13, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.026675 1 Zn gxyyz 114 -2.169041 1 Zn gxzzz
97 -1.081813 1 Zn gxyyz 99 0.332615 1 Zn gxzzz
107 -0.184196 1 Zn gxxxz 109 0.067043 1 Zn gxxyz
116 -0.031861 1 Zn gyyyz 92 0.027254 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085163D+00
MO Center= 1.7D-02, 1.6D-01, -7.9D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.664850 1 Zn gxxyy 110 -3.613649 1 Zn gxxzz
117 -0.858578 1 Zn gyyzz 119 0.729655 1 Zn gzzzz
93 -0.573849 1 Zn gxxyy 95 0.544976 1 Zn gxxzz
115 -0.478526 1 Zn gyyyy 102 0.122796 1 Zn gyyzz
104 -0.117330 1 Zn gzzzz 4 0.092537 1 Zn s
Vector 140 Occ=0.000000D+00 E= 7.085180D+00
MO Center= 1.7D-02, 1.6D-01, -2.6D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.276893 1 Zn gxxyz 118 -1.768717 1 Zn gyzzz
94 -1.118576 1 Zn gxxyz 116 -0.647133 1 Zn gyyyz
103 0.272984 1 Zn gyzzz 101 0.100472 1 Zn gyyyz
112 -0.075330 1 Zn gxyyz 107 0.032591 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.096041D+00
MO Center= 1.7D-02, 1.6D-01, 7.9D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548353 1 Zn gxxxy 113 -2.952524 1 Zn gxyzz
111 -2.392452 1 Zn gxyyy 91 -0.528774 1 Zn gxxxy
98 0.468683 1 Zn gxyzz 96 0.382654 1 Zn gxyyy
31 -0.145102 1 Zn dxy 37 0.123070 1 Zn dxy
49 0.092277 1 Zn dxy 189 0.084266 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098109D+00
MO Center= 1.8D-02, 1.6D-01, -6.8D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549529 1 Zn gxxxz 114 -2.653715 1 Zn gxzzz
112 -2.178358 1 Zn gxyyz 92 -0.528928 1 Zn gxxxz
99 0.422472 1 Zn gxzzz 97 0.349474 1 Zn gxyyz
32 -0.143901 1 Zn dxz 38 0.122281 1 Zn dxz
50 0.091984 1 Zn dxz 190 0.084164 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178761D+00
MO Center= 1.7D-02, 1.6D-01, 3.5D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.868475 1 Zn gxxzz 108 2.765660 1 Zn gxxyy
105 -1.510420 1 Zn gxxxx 117 -0.977007 1 Zn gyyzz
3 0.741821 1 Zn s 48 -0.670653 1 Zn dxx
4 0.640951 1 Zn s 5 0.644027 1 Zn s
95 -0.607349 1 Zn gxxzz 93 -0.591750 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045949D+00
MO Center= 1.8D-02, 1.6D-01, 3.2D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.382848 1 Zn s 3 27.333832 1 Zn s
6 -24.371069 1 Zn s 48 20.212914 1 Zn dxx
51 19.799908 1 Zn dyy 53 19.799234 1 Zn dzz
108 -17.453961 1 Zn gxxyy 110 -17.454545 1 Zn gxxzz
117 -17.448006 1 Zn gyyzz 39 -11.916894 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200620D+01
MO Center= -1.6D+00, 1.6D-01, 3.4D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.751791 2 S s 125 3.792091 2 S s
122 -2.953635 2 S s 145 -2.261093 2 S dxx
148 -2.250443 2 S dyy 150 -2.250869 2 S dzz
161 -1.961434 3 S s 154 -1.707510 2 S dyy
156 -1.707322 2 S dzz 151 -1.677174 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.208853D+01
MO Center= 1.6D+00, 1.5D-01, 1.9D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.702980 3 S s 162 4.630172 3 S s
159 -2.952801 3 S s 125 2.572296 2 S s
182 -2.297928 3 S dxx 185 -2.293158 3 S dyy
187 -2.291577 3 S dzz 7 2.102250 1 Zn s
124 1.861934 2 S s 188 -1.865612 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542198D+01
MO Center= 1.6D-02, 1.6D-01, 3.8D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.519093 1 Zn gxxyy 115 1.510469 1 Zn gyyyy
119 -1.466475 1 Zn gzzzz 110 -1.457369 1 Zn gxxzz
39 1.351962 1 Zn dyy 41 -1.322905 1 Zn dzz
95 0.934201 1 Zn gxxzz 100 -0.924366 1 Zn gyyyy
104 0.926123 1 Zn gzzzz 93 -0.914075 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542199D+01
MO Center= 1.6D-02, 1.6D-01, 1.6D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.976525 1 Zn gxxyz 116 2.977160 1 Zn gyyyz
118 2.976851 1 Zn gyzzz 40 2.674920 1 Zn dyz
94 -1.848319 1 Zn gxxyz 101 -1.851058 1 Zn gyyyz
103 -1.849995 1 Zn gyzzz 34 -1.482940 1 Zn dyz
52 0.677202 1 Zn dyz 46 0.423780 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546370D+01
MO Center= -1.4D-01, 1.6D-01, 3.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.682269 1 Zn py 22 6.550657 1 Zn py
71 -5.327101 1 Zn fxxy 76 -5.312464 1 Zn fyyy
78 -5.310708 1 Zn fyzz 16 3.967613 1 Zn py
81 -3.474569 1 Zn fxxy 86 -3.480234 1 Zn fyyy
88 -3.480944 1 Zn fyzz 19 2.752168 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546466D+01
MO Center= -1.2D-01, 1.6D-01, -3.1D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.498205 1 Zn pz 23 5.541011 1 Zn pz
72 -4.505119 1 Zn fxxz 77 -4.494567 1 Zn fyyz
79 -4.493209 1 Zn fzzz 17 3.356199 1 Zn pz
82 -2.939050 1 Zn fxxz 87 -2.943586 1 Zn fyyz
89 -2.944139 1 Zn fzzz 107 2.713477 1 Zn gxxxz
Vector 151 Occ=0.000000D+00 E= 1.546760D+01
MO Center= 1.7D-01, 1.6D-01, 3.3D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.226706 1 Zn py 22 10.425777 1 Zn py
71 -8.491708 1 Zn fxxy 76 -8.451931 1 Zn fyyy
78 -8.448064 1 Zn fyzz 16 6.313231 1 Zn py
81 -5.528144 1 Zn fxxy 86 -5.538854 1 Zn fyyy
88 -5.540412 1 Zn fyzz 19 4.379392 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.546905D+01
MO Center= 1.6D-01, 1.6D-01, -3.6D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.895091 1 Zn pz 23 10.995827 1 Zn pz
72 -8.954682 1 Zn fxxz 77 -8.916421 1 Zn fyyz
79 -8.912438 1 Zn fzzz 17 6.658416 1 Zn pz
82 -5.830701 1 Zn fxxz 87 -5.840767 1 Zn fyyz
89 -5.842379 1 Zn fzzz 20 4.618920 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556863D+01
MO Center= -3.0D-02, 1.6D-01, -1.4D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.069916 1 Zn px 21 12.086376 1 Zn px
73 -9.986406 1 Zn fxyy 75 -9.958940 1 Zn fxzz
70 -9.679429 1 Zn fxxx 15 7.203965 1 Zn px
80 -6.326577 1 Zn fxxx 83 -6.223474 1 Zn fxyy
85 -6.234757 1 Zn fxzz 18 4.898003 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558465D+01
MO Center= 3.9D-02, 1.6D-01, 1.7D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.213819 1 Zn gyyzz 48 -1.609352 1 Zn dxx
119 1.615046 1 Zn gzzzz 115 1.598889 1 Zn gyyyy
6 1.515620 1 Zn s 36 -1.402286 1 Zn dxx
41 1.377419 1 Zn dzz 39 1.362990 1 Zn dyy
35 -1.261552 1 Zn dzz 33 -1.253233 1 Zn dyy
Vector 155 Occ=0.000000D+00 E= 1.560453D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.601931 1 Zn fyzz 78 -1.519979 1 Zn fyzz
66 -0.874756 1 Zn fyyy 88 0.600316 1 Zn fyzz
76 0.483449 1 Zn fyyy 86 -0.220763 1 Zn fyyy
71 -0.030816 1 Zn fxxy 13 0.029265 1 Zn py
Vector 156 Occ=0.000000D+00 E= 1.560453D+01
MO Center= 1.7D-02, 1.6D-01, -1.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.613099 1 Zn fyyz 77 -1.485592 1 Zn fyyz
69 -0.863590 1 Zn fzzz 87 0.628945 1 Zn fyyz
79 0.517837 1 Zn fzzz 89 -0.192134 1 Zn fzzz
72 0.030310 1 Zn fxxz 14 -0.028368 1 Zn pz
17 -0.026534 1 Zn pz 23 -0.025124 1 Zn pz
Vector 157 Occ=0.000000D+00 E= 1.561085D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258573 1 Zn fxyz 74 -2.459340 1 Zn fxyz
84 1.015225 1 Zn fxyz 192 -0.026431 3 S dyz
Vector 158 Occ=0.000000D+00 E= 1.561085D+01
MO Center= 1.7D-02, 1.6D-01, -2.3D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.132605 1 Zn fxyy 65 -2.125621 1 Zn fxzz
75 1.341283 1 Zn fxzz 73 -1.117859 1 Zn fxyy
83 0.578355 1 Zn fxyy 85 -0.436790 1 Zn fxzz
12 -0.158742 1 Zn px 21 -0.136180 1 Zn px
70 0.109666 1 Zn fxxx 15 -0.081574 1 Zn px
Vector 159 Occ=0.000000D+00 E= 1.564481D+01
MO Center= 4.0D-02, 1.6D-01, -1.2D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.718040 1 Zn gxxyy 110 7.729379 1 Zn gxxzz
117 7.283859 1 Zn gyyzz 6 7.126152 1 Zn s
4 -4.776715 1 Zn s 30 -4.106511 1 Zn dxx
105 4.086526 1 Zn gxxxx 33 -3.797340 1 Zn dyy
35 -3.803435 1 Zn dzz 51 -3.703019 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566863D+01
MO Center= 1.6D-02, 1.6D-01, 7.6D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706768 1 Zn fxxy 71 -1.361727 1 Zn fxxy
81 0.864619 1 Zn fxxy 68 -0.679149 1 Zn fyzz
66 -0.655883 1 Zn fyyy 78 0.651613 1 Zn fyzz
76 0.638181 1 Zn fyyy 13 -0.331597 1 Zn py
22 -0.304045 1 Zn py 16 -0.152468 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.566877D+01
MO Center= 1.6D-02, 1.6D-01, -7.6D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.706841 1 Zn fxxz 72 -1.364493 1 Zn fxxz
82 0.863156 1 Zn fxxz 69 -0.667621 1 Zn fzzz
67 -0.644494 1 Zn fyyz 79 0.642554 1 Zn fzzz
77 0.629203 1 Zn fyyz 14 -0.328156 1 Zn pz
23 -0.301006 1 Zn pz 17 -0.150762 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.583934D+01
MO Center= 1.8D-02, 1.6D-01, 2.4D-12, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.994926 1 Zn px 70 -2.687552 1 Zn fxxx
21 2.339913 1 Zn px 83 -2.046317 1 Zn fxyy
85 -2.047245 1 Zn fxzz 15 1.887204 1 Zn px
63 -1.723056 1 Zn fxyy 65 -1.726428 1 Zn fxzz
18 1.293000 1 Zn px 60 0.989428 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.700861D+01
MO Center= -2.1D+00, 1.7D-01, -7.9D-11, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.355904 2 S py 127 -1.192488 2 S py
137 -0.938459 2 S py 140 0.585254 2 S py
143 -0.411058 2 S py 134 0.251113 2 S py
167 -0.240377 3 S py 164 0.212426 3 S py
174 0.161906 3 S py 71 0.109097 1 Zn fxxy
Vector 164 Occ=0.000000D+00 E= 1.701503D+01
MO Center= -2.0D+00, 1.7D-01, 8.8D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.342780 2 S pz 128 -1.180864 2 S pz
138 -0.929327 2 S pz 141 0.579002 2 S pz
144 -0.405444 2 S pz 168 -0.305522 3 S pz
165 0.269600 3 S pz 135 0.246158 2 S pz
175 0.207072 3 S pz 178 -0.120542 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.706750D+01
MO Center= 2.0D+00, 1.5D-01, -9.2D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.343426 3 S pz 165 -1.180849 3 S pz
175 -0.933144 3 S pz 178 0.586970 3 S pz
181 -0.419703 3 S pz 131 0.307143 2 S pz
128 -0.269073 2 S pz 172 0.269729 3 S pz
138 -0.217520 2 S pz 72 0.163122 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707458D+01
MO Center= 2.1D+00, 1.5D-01, 2.0D-12, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.356233 3 S py 164 -1.192645 3 S py
174 -0.942261 3 S py 177 0.591983 3 S py
180 -0.422192 3 S py 171 0.269785 3 S py
130 0.242072 2 S py 127 -0.211874 2 S py
137 -0.172439 2 S py 71 0.157497 1 Zn fxxy
Vector 167 Occ=0.000000D+00 E= 1.725003D+01
MO Center= -6.2D-01, 1.6D-01, -1.3D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.122922 2 S px 24 1.047059 1 Zn px
169 -1.012409 3 S s 126 0.970831 2 S px
12 -0.885766 1 Zn px 136 0.869455 2 S px
132 0.848144 2 S s 166 -0.838876 3 S px
139 -0.735469 2 S px 163 0.727333 3 S px
Vector 168 Occ=0.000000D+00 E= 1.744134D+01
MO Center= 6.1D-01, 1.6D-01, -2.8D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.561064 3 S s 125 1.431598 2 S s
166 -1.136094 3 S px 54 -0.987969 1 Zn dxx
176 -0.977985 3 S px 163 0.971843 3 S px
173 0.938480 3 S px 129 0.852894 2 S px
139 0.766169 2 S px 7 -0.734404 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.934760D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.701810 1 Zn gyyzz 117 -3.088272 1 Zn gyyzz
100 -1.045927 1 Zn gyyyy 104 -0.852690 1 Zn gzzzz
93 0.586278 1 Zn gxxyy 95 -0.575024 1 Zn gxxzz
115 0.576525 1 Zn gyyyy 119 0.471746 1 Zn gzzzz
110 0.328162 1 Zn gxxzz 108 -0.304274 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934760D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.993329 1 Zn gyyyz 103 -3.607237 1 Zn gyzzz
116 -2.172985 1 Zn gyyyz 118 1.963634 1 Zn gyzzz
94 -1.160152 1 Zn gxxyz 109 0.631810 1 Zn gxxyz
97 0.065221 1 Zn gxyyz 112 -0.035495 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.934912D+01
MO Center= 1.7D-02, 1.6D-01, -2.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.993028 1 Zn gxyzz 113 -4.351100 1 Zn gxyzz
96 -2.842126 1 Zn gxyyy 111 1.546038 1 Zn gxyyy
91 0.178621 1 Zn gxxxy 106 -0.098265 1 Zn gxxxy
93 -0.040905 1 Zn gxxyy 102 -0.036594 1 Zn gyyzz
95 0.036102 1 Zn gxxzz
Vector 172 Occ=0.000000D+00 E= 1.934912D+01
MO Center= 1.7D-02, 1.6D-01, -2.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.251514 1 Zn gxyyz 112 -4.490201 1 Zn gxyyz
99 -2.585015 1 Zn gxzzz 114 1.407686 1 Zn gxzzz
92 -0.166266 1 Zn gxxxz 107 0.091480 1 Zn gxxxz
94 0.076775 1 Zn gxxyz 109 -0.041792 1 Zn gxxyz
101 -0.037572 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.340012 1 Zn gxxyy 95 -4.277931 1 Zn gxxzz
108 -2.365018 1 Zn gxxyy 110 2.325982 1 Zn gxxzz
104 0.841707 1 Zn gzzzz 102 -0.776735 1 Zn gyyzz
100 -0.594017 1 Zn gyyyy 119 -0.459471 1 Zn gzzzz
117 0.419518 1 Zn gyyzz 115 0.321431 1 Zn gyyyy
Vector 174 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, -2.7D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.618403 1 Zn gxxyz 109 -4.691252 1 Zn gxxyz
103 -1.947498 1 Zn gyzzz 118 1.059442 1 Zn gyzzz
101 -0.924107 1 Zn gyyyz 116 0.502447 1 Zn gyyyz
97 -0.089993 1 Zn gxyyz 112 0.048978 1 Zn gxyyz
92 0.038509 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935804D+01
MO Center= 1.7D-02, 1.6D-01, -2.4D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.102655 1 Zn gxxxy 98 -3.419701 1 Zn gxyzz
96 -2.947237 1 Zn gxyyy 106 -2.252620 1 Zn gxxxy
113 1.848366 1 Zn gxyzz 111 1.591125 1 Zn gxyyy
93 -0.094364 1 Zn gxxyy 108 0.051192 1 Zn gxxyy
37 -0.037343 1 Zn dxy 189 -0.035155 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.935873D+01
MO Center= 1.7D-02, 1.6D-01, 1.7D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.103455 1 Zn gxxxz 99 -3.176172 1 Zn gxzzz
97 -2.736370 1 Zn gxyyz 107 -2.253053 1 Zn gxxxz
114 1.716062 1 Zn gxzzz 112 1.476597 1 Zn gxyyz
94 -0.079438 1 Zn gxxyz 109 0.043385 1 Zn gxxyz
38 -0.037189 1 Zn dxz 190 -0.035147 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941121D+01
MO Center= 1.7D-02, 1.6D-01, 3.0D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.894556 1 Zn gxxzz 93 3.822164 1 Zn gxxyy
110 -2.182168 1 Zn gxxzz 108 -2.142602 1 Zn gxxyy
90 -1.324117 1 Zn gxxxx 102 -0.990221 1 Zn gyyzz
105 0.755311 1 Zn gxxxx 104 -0.502124 1 Zn gzzzz
48 0.497305 1 Zn dxx 100 -0.489945 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488807D+01
MO Center= 1.7D-02, 1.6D-01, -3.0D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073215 1 Zn py 71 -4.078350 1 Zn fxxy
76 -4.082897 1 Zn fyyy 78 -4.082926 1 Zn fyzz
61 -3.744926 1 Zn fxxy 66 -3.743196 1 Zn fyyy
68 -3.743198 1 Zn fyzz 22 2.948150 1 Zn py
10 1.761054 1 Zn py 16 1.751409 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.488917D+01
MO Center= 1.7D-02, 1.6D-01, 3.0D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073809 1 Zn pz 72 -4.078750 1 Zn fxxz
77 -4.083298 1 Zn fyyz 79 -4.083282 1 Zn fzzz
62 -3.744958 1 Zn fxxz 67 -3.743246 1 Zn fyyz
69 -3.743263 1 Zn fzzz 23 2.948592 1 Zn pz
11 1.761101 1 Zn pz 17 1.751678 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502880D+01
MO Center= 1.7D-02, 1.6D-01, 2.4D-13, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.260155 1 Zn px 70 -4.233052 1 Zn fxxx
73 -4.185615 1 Zn fxyy 75 -4.185642 1 Zn fxzz
60 -3.752629 1 Zn fxxx 63 -3.768055 1 Zn fxyy
65 -3.768040 1 Zn fxzz 21 3.085218 1 Zn px
15 1.865457 1 Zn px 9 1.775699 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134603D+01
MO Center= 1.7D-02, 1.6D-01, 3.4D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.357707 1 Zn dyy 47 -11.232723 1 Zn dzz
33 -8.642030 1 Zn dyy 35 8.541990 1 Zn dzz
95 -7.333786 1 Zn gxxzz 100 7.337605 1 Zn gyyyy
93 7.259041 1 Zn gxxyy 104 -7.255335 1 Zn gzzzz
110 -5.425202 1 Zn gxxzz 115 5.430806 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134604D+01
MO Center= 1.7D-02, 1.6D-01, 1.6D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591448 1 Zn dyz 34 -17.184794 1 Zn dyz
94 14.593485 1 Zn gxxyz 101 14.593577 1 Zn gyyyz
103 14.593619 1 Zn gyzzz 109 10.798955 1 Zn gxxyz
116 10.798883 1 Zn gyyyz 118 10.798850 1 Zn gyzzz
40 -9.562487 1 Zn dyz 52 0.297472 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136481D+01
MO Center= 1.7D-02, 1.6D-01, -3.4D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581895 1 Zn dxy 31 -17.237842 1 Zn dxy
91 14.593012 1 Zn gxxxy 96 14.595889 1 Zn gxyyy
98 14.595961 1 Zn gxyzz 106 10.828394 1 Zn gxxxy
111 10.824425 1 Zn gxyyy 113 10.824371 1 Zn gxyzz
37 -9.516003 1 Zn dxy 49 0.348053 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136510D+01
MO Center= 1.7D-02, 1.6D-01, 3.4D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582573 1 Zn dxz 32 -17.238281 1 Zn dxz
92 14.593467 1 Zn gxxxz 97 14.596315 1 Zn gxyyz
99 14.596387 1 Zn gxzzz 107 10.828647 1 Zn gxxxz
112 10.824698 1 Zn gxyyz 114 10.824644 1 Zn gxzzz
38 -9.516361 1 Zn dxz 50 0.348031 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140531D+01
MO Center= 1.7D-02, 1.6D-01, -6.8D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027409 1 Zn dxx 30 -10.009847 1 Zn dxx
102 -8.469342 1 Zn gyyzz 90 8.406428 1 Zn gxxxx
47 -6.610362 1 Zn dzz 45 -6.395918 1 Zn dyy
117 -6.347151 1 Zn gyyzz 105 6.268377 1 Zn gxxxx
36 -5.434347 1 Zn dxx 35 5.133184 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674054D+01
MO Center= 1.7D-02, 1.6D-01, 9.9D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978128 1 Zn gxxyy 110 27.979222 1 Zn gxxzz
117 27.972868 1 Zn gyyzz 30 -21.148324 1 Zn dxx
33 -21.147939 1 Zn dyy 35 -21.149671 1 Zn dzz
93 20.627893 1 Zn gxxyy 95 20.629349 1 Zn gxxzz
102 20.624404 1 Zn gyyzz 6 17.223454 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430591D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955936 1 Zn s 30 -26.473417 1 Zn dxx
33 -26.404152 1 Zn dyy 35 -26.404175 1 Zn dzz
108 25.679425 1 Zn gxxyy 110 25.679462 1 Zn gxxzz
117 25.652119 1 Zn gyyzz 3 20.813658 1 Zn s
6 20.207228 1 Zn s 5 -15.779177 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942636D+02
MO Center= -1.5D+00, 1.6D-01, 1.6D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.773304 2 S s 122 -1.580665 2 S s
120 -1.413165 2 S s 124 1.062979 2 S s
125 0.856044 2 S s 158 -0.809883 3 S s
123 0.778595 2 S s 159 0.720932 3 S s
157 0.645530 3 S s 145 -0.535083 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943405D+02
MO Center= 1.4D+00, 1.5D-01, 6.8D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.773698 3 S s 159 -1.582753 3 S s
157 -1.413241 3 S s 162 1.071023 3 S s
161 1.050106 3 S s 121 0.810501 2 S s
160 0.768104 3 S s 122 -0.724204 2 S s
120 -0.645663 2 S s 125 0.639615 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475183D+02
MO Center= 1.7D-02, 1.6D-01, 1.8D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913723D+01
MO Center= -2.2D+00, 1.7D-01, -2.9D-15, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654159 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910726D+01
MO Center= 2.2D+00, 1.5D-01, 7.2D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654163 3 S s 157 0.410920 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246545D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-13, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986481 1 Zn s 3 -0.045023 1 Zn s
4 0.033533 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744350D+01
MO Center= 1.7D-02, 1.6D-01, -4.9D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998881 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744274D+01
MO Center= 1.7D-02, 1.6D-01, 4.8D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998887 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744120D+01
MO Center= 1.7D-02, 1.6D-01, -1.4D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998855 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.218491D+00
MO Center= -2.2D+00, 1.7D-01, -1.3D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590850 2 S s 122 0.520974 2 S s
121 -0.320536 2 S s 120 -0.119600 2 S s
124 0.026668 2 S s
Vector 9 Occ=1.000000D+00 E=-8.188501D+00
MO Center= 2.2D+00, 1.5D-01, 1.5D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589596 3 S s 159 0.521817 3 S s
158 -0.320638 3 S s 157 -0.119630 3 S s
161 0.026834 3 S s
Vector 10 Occ=1.000000D+00 E=-6.176650D+00
MO Center= -2.2D+00, 1.7D-01, 3.8D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707351 2 S px 126 0.378186 2 S px
136 0.060153 2 S px
Vector 11 Occ=1.000000D+00 E=-6.175332D+00
MO Center= -2.2D+00, 1.7D-01, -6.1D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.708025 2 S py 127 0.377474 2 S py
137 0.059292 2 S py
Vector 12 Occ=1.000000D+00 E=-6.173870D+00
MO Center= -2.2D+00, 1.7D-01, 2.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707911 2 S pz 128 0.377809 2 S pz
138 0.058913 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.159043D+00
MO Center= 2.2D+00, 1.5D-01, -4.9D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707001 3 S py 164 0.378303 3 S py
174 0.059794 3 S py
Vector 14 Occ=1.000000D+00 E=-6.146002D+00
MO Center= 2.2D+00, 1.5D-01, -6.7D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707094 3 S px 163 0.378273 3 S px
173 0.060480 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141301D+00
MO Center= 2.2D+00, 1.5D-01, 5.0D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707593 3 S pz 165 0.378178 3 S pz
175 0.058827 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.098655D+00
MO Center= 1.6D-02, 1.6D-01, 9.3D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621994 1 Zn s 4 0.314985 1 Zn s
5 -0.145996 1 Zn s 30 0.145822 1 Zn dxx
33 0.146255 1 Zn dyy 35 0.145721 1 Zn dzz
6 0.087476 1 Zn s 48 0.069400 1 Zn dxx
51 0.069082 1 Zn dyy 53 0.069096 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.490921D+00
MO Center= 1.7D-02, 1.6D-01, -6.7D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984682 1 Zn py 19 -0.026564 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.488865D+00
MO Center= 1.7D-02, 1.6D-01, 7.0D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984794 1 Zn pz 20 -0.026582 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.487141D+00
MO Center= 1.7D-02, 1.6D-01, 1.9D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985570 1 Zn px 18 -0.028057 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.250099D-01
MO Center= 1.5D+00, 1.5D-01, 1.8D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638090 3 S s 160 -0.328522 3 S s
162 0.275948 3 S s 30 0.225948 1 Zn dxx
159 -0.202824 3 S s 124 0.193000 2 S s
35 -0.105477 1 Zn dzz 33 -0.104399 1 Zn dyy
123 -0.101487 2 S s 125 0.098861 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951840D-01
MO Center= -1.5D+00, 1.6D-01, 4.3D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632073 2 S s 123 -0.326880 2 S s
125 0.281939 2 S s 161 -0.252898 3 S s
122 -0.208576 2 S s 160 0.127742 3 S s
30 0.124224 1 Zn dxx 121 0.095905 2 S s
162 -0.090027 3 S s 159 0.079405 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703204D-01
MO Center= 2.4D-02, 1.6D-01, 1.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631737 1 Zn dxy 49 0.226221 1 Zn dxy
177 0.043111 3 S py 43 0.033911 1 Zn dxy
140 -0.025693 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684937D-01
MO Center= 1.6D-02, 1.6D-01, -2.6D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.868995 1 Zn dyy 35 -0.782438 1 Zn dzz
51 0.109372 1 Zn dyy 53 -0.095386 1 Zn dzz
30 -0.082026 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684381D-01
MO Center= 1.7D-02, 1.6D-01, -7.1D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658627 1 Zn dyz 52 0.205658 1 Zn dyz
46 0.035561 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665264D-01
MO Center= 1.7D-02, 1.6D-01, -1.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632936 1 Zn dxz 50 0.226950 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033178 3 S pz
141 -0.030393 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620925D-01
MO Center= -1.0D-02, 1.6D-01, 2.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875881 1 Zn dxx 35 -0.533358 1 Zn dzz
33 -0.379212 1 Zn dyy 124 -0.176211 2 S s
161 -0.163034 3 S s 48 0.105987 1 Zn dxx
123 0.086185 2 S s 53 -0.082401 1 Zn dzz
160 0.077826 3 S s 176 -0.065607 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738992D-01
MO Center= -3.1D-01, 1.6D-01, -2.4D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356551 1 Zn s 139 -0.321808 2 S px
176 0.261969 3 S px 3 0.176604 1 Zn s
125 0.170711 2 S s 136 -0.170010 2 S px
35 -0.158905 1 Zn dzz 162 0.157089 3 S s
33 -0.151756 1 Zn dyy 173 0.135182 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294942D-01
MO Center= 2.7D-01, 1.6D-01, -9.8D-11, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418599 3 S px 139 0.366360 2 S px
173 0.209296 3 S px 136 0.190249 2 S px
142 0.152835 2 S px 179 0.149210 3 S px
166 -0.144686 3 S px 15 -0.129543 1 Zn px
162 0.130171 3 S s 129 -0.129165 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269653D-01
MO Center= 2.0D+00, 1.5D-01, 1.9D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616232 3 S py 174 0.296493 3 S py
180 0.262517 3 S py 167 -0.203057 3 S py
31 -0.186311 1 Zn dxy 164 -0.106844 3 S py
171 -0.079781 3 S py 189 -0.058830 3 S dxy
16 0.051411 1 Zn py 19 0.046280 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669125D-01
MO Center= 5.1D-01, 1.6D-01, -2.2D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452115 3 S pz 141 0.337893 2 S pz
181 0.242394 3 S pz 175 0.218103 3 S pz
144 0.198140 2 S pz 138 0.164440 2 S pz
168 -0.150797 3 S pz 131 -0.113658 2 S pz
17 0.095812 1 Zn pz 20 0.084885 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248497D-01
MO Center= -5.4D-01, 1.6D-01, -1.5D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466539 2 S pz 178 -0.369448 3 S pz
32 0.256778 1 Zn dxz 144 0.255606 2 S pz
138 0.227888 2 S pz 181 -0.184036 3 S pz
175 -0.179091 3 S pz 131 -0.156325 2 S pz
168 0.122893 3 S pz 128 -0.082921 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099730D-01
MO Center= -2.0D+00, 1.7D-01, 5.4D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563803 2 S py 143 0.334577 2 S py
137 0.274034 2 S py 130 -0.189682 2 S py
31 0.185410 1 Zn dxy 127 -0.100703 2 S py
134 -0.085186 2 S py 16 0.069045 1 Zn py
177 -0.067212 3 S py 19 0.060608 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593569D-01
MO Center= -4.3D-02, 1.6D-01, 5.4D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484369 1 Zn s 7 -0.363530 1 Zn s
139 0.325975 2 S px 176 -0.320477 3 S px
30 -0.290680 1 Zn dxx 142 0.240253 2 S px
124 0.214043 2 S s 179 -0.206933 3 S px
161 0.203300 3 S s 136 0.157908 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115983D-01
MO Center= -4.2D-02, 1.6D-01, -5.3D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587116 1 Zn py 16 0.397326 1 Zn py
19 0.332842 1 Zn py 140 -0.212666 2 S py
143 -0.206624 2 S py 177 -0.186906 3 S py
180 -0.163477 3 S py 189 -0.145516 3 S dxy
152 0.126877 2 S dxy 137 -0.099835 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055821D-01
MO Center= -3.2D-02, 1.6D-01, 4.7D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601120 1 Zn pz 17 0.392500 1 Zn pz
20 0.329123 1 Zn pz 144 -0.212713 2 S pz
141 -0.208953 2 S pz 178 -0.207804 3 S pz
181 -0.188426 3 S pz 153 0.133895 2 S dxz
190 -0.122446 3 S dxz 138 -0.098364 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264786D-01
MO Center= -8.7D-01, 1.6D-01, 7.0D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096766 2 S s 7 -0.977103 1 Zn s
8 0.889297 1 Zn s 4 0.605438 1 Zn s
169 0.563719 3 S s 133 0.348609 2 S px
142 0.291968 2 S px 5 0.236084 1 Zn s
179 -0.237088 3 S px 170 -0.230404 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164393D-01
MO Center= 5.0D-01, 1.6D-01, 4.1D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572329 1 Zn px 169 0.566106 3 S s
162 -0.347286 3 S s 125 0.270570 2 S s
132 -0.256135 2 S s 8 0.246546 1 Zn s
161 -0.244439 3 S s 24 0.236734 1 Zn px
124 0.216319 2 S s 7 -0.210983 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917837D-02
MO Center= -1.5D-01, 1.6D-01, 4.6D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828758 1 Zn py 134 0.370866 2 S py
25 -0.303084 1 Zn py 171 0.253494 3 S py
16 -0.194321 1 Zn py 19 -0.160893 1 Zn py
189 0.121843 3 S dxy 152 -0.109218 2 S dxy
140 -0.102442 2 S py 177 -0.083807 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850416D-02
MO Center= -4.4D-01, 1.6D-01, -9.5D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841916 1 Zn pz 135 0.422098 2 S pz
26 -0.308740 1 Zn pz 17 -0.191404 1 Zn pz
172 0.186111 3 S pz 20 -0.158666 1 Zn pz
153 -0.118338 2 S dxz 141 -0.106174 2 S pz
190 0.095824 3 S dxz 178 -0.072298 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.146019D-02
MO Center= -9.7D-01, 1.6D-01, 1.6D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.590648 2 S px 132 0.960555 2 S s
169 -0.918583 3 S s 24 0.753238 1 Zn px
170 -0.608772 3 S px 179 0.444103 3 S px
7 0.403177 1 Zn s 8 -0.380758 1 Zn s
59 -0.372793 1 Zn dzz 57 -0.348161 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813160D-02
MO Center= 5.5D-02, 1.6D-01, 4.4D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216473 2 S py 171 -1.096329 3 S py
143 -0.375207 2 S py 180 0.283638 3 S py
55 0.199430 1 Zn dxy 140 -0.156841 2 S py
177 0.144529 3 S py 189 -0.102157 3 S dxy
137 -0.088104 2 S py 174 0.081832 3 S py
Vector 42 Occ=0.000000D+00 E=-5.607801D-02
MO Center= 1.0D-01, 1.6D-01, -1.7D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.300907 2 S pz 172 -1.039479 3 S pz
144 -0.398495 2 S pz 181 0.321867 3 S pz
29 -0.220341 1 Zn pz 56 0.185756 1 Zn dxz
141 -0.153061 2 S pz 178 0.141034 3 S pz
138 -0.088543 2 S pz 190 -0.082804 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.507582D-02
MO Center= 1.1D+00, 1.5D-01, 1.2D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.328212 2 S s 169 -5.180692 3 S s
24 4.404387 1 Zn px 170 2.492322 3 S px
133 2.105653 2 S px 142 0.641392 2 S px
27 0.499732 1 Zn px 179 0.423999 3 S px
15 0.365495 1 Zn px 59 0.208908 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984812D-02
MO Center= 5.1D-02, 1.6D-01, -7.0D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697281 1 Zn dyz 192 0.260750 3 S dyz
155 0.216226 2 S dyz 52 -0.164282 1 Zn dyz
40 -0.146309 1 Zn dyz 34 -0.121624 1 Zn dyz
186 0.066103 3 S dyz 149 0.054413 2 S dyz
116 -0.053987 1 Zn gyyyz 118 -0.054019 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947598D-02
MO Center= 5.2D-02, 1.6D-01, -4.7D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.174869 2 S s 59 -0.985693 1 Zn dzz
7 0.912561 1 Zn s 24 0.696401 1 Zn px
8 -0.681088 1 Zn s 57 0.659267 1 Zn dyy
169 -0.602005 3 S s 170 0.518394 3 S px
54 -0.295191 1 Zn dxx 133 0.235684 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314873D-02
MO Center= -3.8D-01, 1.6D-01, 7.3D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129657 1 Zn s 8 -3.532318 1 Zn s
54 -1.616927 1 Zn dxx 132 1.594504 2 S s
169 1.421365 3 S s 57 -1.248945 1 Zn dyy
59 -0.915476 1 Zn dzz 142 0.794732 2 S px
179 -0.728049 3 S px 133 -0.565278 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944966D-02
MO Center= 7.4D-02, 1.6D-01, -1.4D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.830009 3 S py 134 1.783216 2 S py
28 -1.641937 1 Zn py 25 -0.557736 1 Zn py
180 -0.497808 3 S py 143 -0.493740 2 S py
189 0.126840 3 S dxy 177 -0.116970 3 S py
152 -0.115727 2 S dxy 140 -0.113446 2 S py
Vector 48 Occ=0.000000D+00 E=-1.899535D-02
MO Center= 3.7D-01, 1.6D-01, -7.6D-08, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366728 1 Zn px 169 -2.355265 3 S s
132 2.038307 2 S s 125 -0.985466 2 S s
162 0.787253 3 S s 170 -0.612924 3 S px
7 -0.522635 1 Zn s 133 -0.391546 2 S px
8 0.363225 1 Zn s 179 0.265288 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794228D-02
MO Center= 2.6D-01, 1.6D-01, 1.9D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979339 3 S pz 135 1.692954 2 S pz
29 -1.634123 1 Zn pz 181 -0.618988 3 S pz
26 -0.556911 1 Zn pz 144 -0.437925 2 S pz
178 -0.122472 3 S pz 153 -0.120534 2 S dxz
190 0.107083 3 S dxz 141 -0.102609 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.237240D-04
MO Center= 3.6D-02, 1.6D-01, 9.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317467 1 Zn dxy 180 -0.866194 3 S py
143 0.853216 2 S py 189 -0.425989 3 S dxy
152 -0.367465 2 S dxy 171 0.338219 3 S py
134 -0.290161 2 S py 31 -0.201888 1 Zn dxy
183 -0.145242 3 S dxy 146 -0.129426 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.888275D-03
MO Center= 3.0D-02, 1.6D-01, -1.3D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367978 1 Zn dxz 181 -0.888767 3 S pz
144 0.879985 2 S pz 153 -0.396675 2 S dxz
135 -0.379678 2 S pz 190 -0.364980 3 S dxz
172 0.245335 3 S pz 32 -0.195707 1 Zn dxz
147 -0.136256 2 S dxz 184 -0.131660 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.193631D-02
MO Center= -1.9D-01, 1.6D-01, 4.5D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.539737 1 Zn s 169 -9.321119 3 S s
132 -7.784985 2 S s 133 -3.972365 2 S px
170 3.786256 3 S px 8 -1.730297 1 Zn s
59 -1.021524 1 Zn dzz 57 -0.998032 1 Zn dyy
179 0.646502 3 S px 24 0.548231 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.852388D-02
MO Center= 3.4D-01, 1.6D-01, 2.4D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.108115 2 S s 24 5.901937 1 Zn px
169 -4.588579 3 S s 7 -3.319092 1 Zn s
142 1.909807 2 S px 179 1.798903 3 S px
27 1.500870 1 Zn px 162 -1.042459 3 S s
125 1.026219 2 S s 15 1.011094 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.640015D-02
MO Center= 4.7D-02, 1.5D-01, -1.9D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679774 1 Zn py 16 -0.906769 1 Zn py
19 -0.739111 1 Zn py 134 -0.702780 2 S py
171 -0.698724 3 S py 28 -0.625505 1 Zn py
13 -0.303395 1 Zn py 88 0.276548 1 Zn fyzz
86 0.274433 1 Zn fyyy 81 0.233398 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.843334D-02
MO Center= 3.1D-02, 1.6D-01, 1.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680278 1 Zn pz 17 -0.912862 1 Zn pz
20 -0.744105 1 Zn pz 172 -0.721966 3 S pz
135 -0.690899 2 S pz 29 -0.620489 1 Zn pz
14 -0.304983 1 Zn pz 89 0.277300 1 Zn fzzz
87 0.275182 1 Zn fyyz 82 0.236143 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.752127D-02
MO Center= -7.1D-01, 1.6D-01, 5.1D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.238581 1 Zn px 169 -15.849806 3 S s
132 14.417348 2 S s 133 5.395823 2 S px
170 5.264003 3 S px 7 2.382968 1 Zn s
18 -0.971960 1 Zn px 179 0.759242 3 S px
27 0.733523 1 Zn px 162 -0.728681 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758754D-02
MO Center= 7.8D-01, 1.5D-01, 7.6D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.683400 3 S s 7 3.660218 1 Zn s
24 -3.286602 1 Zn px 170 -2.727165 3 S px
162 -2.631404 3 S s 125 -2.594984 2 S s
59 -2.532924 1 Zn dzz 132 -2.533608 2 S s
57 -2.479092 1 Zn dyy 142 -2.310799 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679777D-01
MO Center= 5.7D-01, 1.5D-01, -4.8D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323219 3 S py 171 -1.899388 3 S py
143 -1.754960 2 S py 134 1.278529 2 S py
177 -0.711189 3 S py 140 0.593941 2 S py
189 0.248730 3 S dxy 49 -0.163214 1 Zn dxy
28 0.143901 1 Zn py 174 -0.110966 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747856D-01
MO Center= -7.7D-01, 1.6D-01, 7.2D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.421009 2 S pz 135 -1.951347 2 S pz
181 -1.644605 3 S pz 172 1.175783 3 S pz
141 -0.776095 2 S pz 178 0.550274 3 S pz
153 -0.231868 2 S dxz 29 0.179793 1 Zn pz
50 0.165034 1 Zn dxz 138 -0.115385 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761452D-01
MO Center= -1.6D-01, 1.6D-01, -6.6D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.883005 1 Zn s 54 -7.410860 1 Zn dxx
59 -3.616586 1 Zn dzz 57 -3.537970 1 Zn dyy
142 3.498048 2 S px 179 -3.077959 3 S px
8 -2.829702 1 Zn s 162 2.781879 3 S s
125 2.698835 2 S s 132 2.522484 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775150D-01
MO Center= 8.0D-01, 1.5D-01, 7.9D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291296 3 S dyz 155 -0.842403 2 S dyz
186 0.285801 3 S dyz 58 -0.205873 1 Zn dyz
149 -0.182001 2 S dyz 84 0.161480 1 Zn fxyz
52 0.025918 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795758D-01
MO Center= 5.6D-01, 1.6D-01, -3.5D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.094610 1 Zn s 54 -2.957284 1 Zn dxx
57 -1.832490 1 Zn dyy 59 -1.654985 1 Zn dzz
142 1.319927 2 S px 8 -1.217292 1 Zn s
162 0.930661 3 S s 125 0.921339 2 S s
179 -0.811201 3 S px 133 -0.697650 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933224D-01
MO Center= -5.8D-01, 1.6D-01, 1.0D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280400 2 S py 134 2.208722 2 S py
171 1.774032 3 S py 180 -1.626102 3 S py
28 -0.914525 1 Zn py 140 0.666119 2 S py
152 0.614910 2 S dxy 189 -0.598378 3 S dxy
177 0.449609 3 S py 25 -0.231517 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.025008D-01
MO Center= 7.2D-01, 1.5D-01, -6.0D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393577 3 S pz 172 2.295671 3 S pz
135 1.713106 2 S pz 144 -1.611330 2 S pz
29 -0.909982 1 Zn pz 178 0.694149 3 S pz
190 -0.582442 3 S dxz 153 0.552801 2 S dxz
141 0.462374 2 S pz 26 -0.232508 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262700D-01
MO Center= -8.6D-01, 1.6D-01, -2.7D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293759 2 S dyz 192 0.832002 3 S dyz
58 -0.724249 1 Zn dyz 149 0.289760 2 S dyz
186 0.190862 3 S dyz 52 0.071603 1 Zn dyz
40 0.052582 1 Zn dyz 84 -0.031761 1 Zn fxyz
109 0.027648 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271260D-01
MO Center= -8.3D-01, 1.6D-01, 3.2D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.130000 3 S s 7 -0.852486 1 Zn s
24 -0.781061 1 Zn px 156 0.645779 2 S dzz
154 -0.639318 2 S dyy 57 0.519081 1 Zn dyy
132 -0.465398 2 S s 179 -0.446583 3 S px
191 -0.420403 3 S dyy 193 0.409707 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409503D-01
MO Center= 4.4D-01, 1.6D-01, -3.2D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561391 1 Zn px 169 -14.172395 3 S s
132 12.313043 2 S s 179 4.246966 3 S px
142 3.515760 2 S px 162 -1.770214 3 S s
27 1.673428 1 Zn px 170 1.530918 3 S px
133 1.339649 2 S px 125 1.031419 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621465D-01
MO Center= 5.9D-02, 1.6D-01, 3.3D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.594910 3 S py 143 1.430248 2 S py
171 -1.220726 3 S py 134 -1.151864 2 S py
189 -0.935134 3 S dxy 152 0.880099 2 S dxy
16 -0.477683 1 Zn py 28 0.449128 1 Zn py
140 -0.421538 2 S py 177 -0.412764 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745329D-01
MO Center= -1.2D-01, 1.6D-01, -8.1D-08, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469113 2 S pz 181 1.359380 3 S pz
172 -1.096014 3 S pz 135 -1.081469 2 S pz
153 1.000633 2 S dxz 190 -0.871061 3 S dxz
17 -0.467583 1 Zn pz 178 -0.410135 3 S pz
29 0.406909 1 Zn pz 141 -0.383950 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864883D-01
MO Center= -2.9D-01, 1.6D-01, 4.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.455809 1 Zn s 169 -8.632195 3 S s
132 -6.333022 2 S s 170 3.525928 3 S px
125 3.411693 2 S s 59 -2.742899 1 Zn dzz
57 -2.717059 1 Zn dyy 133 -2.466453 2 S px
24 2.006413 1 Zn px 124 -1.288150 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016141D-01
MO Center= 2.3D-01, 1.6D-01, 5.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.216628 1 Zn px 132 7.544881 2 S s
162 -6.483697 3 S s 125 5.987399 2 S s
169 -4.629386 3 S s 7 -3.766334 1 Zn s
133 2.727110 2 S px 161 1.927799 3 S s
124 -1.548712 2 S s 188 1.536619 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682075D-01
MO Center= -9.8D-02, 1.6D-01, -8.7D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699433 1 Zn dxy 180 -1.672477 3 S py
143 1.628101 2 S py 49 -1.256826 1 Zn dxy
152 1.015390 2 S dxy 189 0.916190 3 S dxy
31 0.577299 1 Zn dxy 171 0.526491 3 S py
134 -0.519518 2 S py 37 -0.340880 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778709D-01
MO Center= 1.9D-01, 1.6D-01, 7.9D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680435 1 Zn dxz 181 -1.723992 3 S pz
144 1.532519 2 S pz 50 -1.297039 1 Zn dxz
190 1.020335 3 S dxz 153 0.901708 2 S dxz
32 0.599198 1 Zn dxz 172 0.557935 3 S pz
135 -0.463934 2 S pz 38 -0.347069 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966227D-01
MO Center= 1.7D-02, 1.6D-01, 1.4D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.782027 1 Zn dxx 4 2.594740 1 Zn s
5 2.494643 1 Zn s 169 -2.037167 3 S s
59 1.805856 1 Zn dzz 57 1.793217 1 Zn dyy
132 -1.640791 2 S s 170 1.240816 3 S px
133 -1.070149 2 S px 162 -0.905930 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002317D-01
MO Center= 1.6D-02, 1.6D-01, -3.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710171 1 Zn dyz 58 -1.551055 1 Zn dyz
34 -1.364295 1 Zn dyz 40 0.659602 1 Zn dyz
109 0.275798 1 Zn gxxyz 116 0.275307 1 Zn gyyyz
118 0.274987 1 Zn gyzzz 46 -0.218782 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.003596D-01
MO Center= 1.6D-02, 1.6D-01, 4.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.367463 1 Zn dyy 53 -1.342279 1 Zn dzz
57 -0.828245 1 Zn dyy 59 0.722978 1 Zn dzz
35 0.701931 1 Zn dzz 33 -0.662008 1 Zn dyy
41 -0.340906 1 Zn dzz 39 0.318521 1 Zn dyy
162 -0.196771 3 S s 108 0.144550 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.435728D-01
MO Center= -4.3D-01, 1.6D-01, 3.5D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.538746 2 S s 162 12.608204 3 S s
54 -7.966394 1 Zn dxx 4 6.785948 1 Zn s
5 5.359951 1 Zn s 142 4.369263 2 S px
179 -3.638465 3 S px 59 2.702578 1 Zn dzz
124 -2.711695 2 S s 57 2.685969 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.639985D-01
MO Center= 3.6D-01, 1.6D-01, 1.2D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.045138 3 S s 125 -4.567502 2 S s
179 -3.312589 3 S px 15 -3.070935 1 Zn px
142 -2.563441 2 S px 18 -2.371948 1 Zn px
24 -1.879638 1 Zn px 4 1.717419 1 Zn s
161 -1.701398 3 S s 5 1.628037 1 Zn s
Vector 79 Occ=0.000000D+00 E= 6.054927D-01
MO Center= 8.9D-03, 1.6D-01, -8.8D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792196 1 Zn dxy 31 -1.293946 1 Zn dxy
55 -1.225506 1 Zn dxy 189 0.748072 3 S dxy
152 0.710485 2 S dxy 37 0.622420 1 Zn dxy
111 0.260695 1 Zn gxyyy 113 0.260261 1 Zn gxyzz
106 0.249727 1 Zn gxxxy 171 0.240253 3 S py
Vector 80 Occ=0.000000D+00 E= 6.139270D-01
MO Center= 4.5D-02, 1.6D-01, 7.4D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.770424 1 Zn dxz 32 -1.280221 1 Zn dxz
56 -1.179781 1 Zn dxz 190 0.788830 3 S dxz
153 0.704442 2 S dxz 38 0.613696 1 Zn dxz
112 0.257756 1 Zn gxyyz 114 0.257319 1 Zn gxzzz
107 0.246251 1 Zn gxxxz 172 0.240810 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.248185D-01
MO Center= 1.2D-01, 1.6D-01, 6.5D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.692846 1 Zn s 54 -12.593596 1 Zn dxx
162 8.971418 3 S s 5 -8.256393 1 Zn s
57 -7.642461 1 Zn dyy 59 -7.642268 1 Zn dzz
125 7.579463 2 S s 4 -6.419326 1 Zn s
3 -3.304975 1 Zn s 179 -3.309721 3 S px
Vector 82 Occ=0.000000D+00 E= 7.502108D-01
MO Center= 1.5D-02, 1.6D-01, 4.0D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.569266 1 Zn fxxy 16 1.553230 1 Zn py
25 -1.392679 1 Zn py 86 -1.386267 1 Zn fyyy
88 -1.382584 1 Zn fyzz 19 0.972832 1 Zn py
13 0.877991 1 Zn py 171 0.380925 3 S py
134 0.366845 2 S py 22 -0.353471 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.538694D-01
MO Center= 1.5D-02, 1.6D-01, -4.0D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.569262 1 Zn fxxz 17 1.552933 1 Zn pz
26 -1.390651 1 Zn pz 87 -1.388097 1 Zn fyyz
89 -1.383815 1 Zn fzzz 20 0.972303 1 Zn pz
14 0.877837 1 Zn pz 172 0.382827 3 S pz
135 0.365744 2 S pz 23 -0.353459 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.124919D-01
MO Center= 4.0D-02, 1.6D-01, 1.1D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.533146 1 Zn px 169 -7.120838 3 S s
132 6.285450 2 S s 170 2.181519 3 S px
15 -1.973351 1 Zn px 133 1.857582 2 S px
80 1.698728 1 Zn fxxx 83 1.667921 1 Zn fxyy
85 1.669687 1 Zn fxzz 125 1.620066 2 S s
Vector 85 Occ=0.000000D+00 E= 9.812590D-01
MO Center= 2.5D-02, 1.6D-01, 7.1D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.927189 1 Zn s 5 4.362939 1 Zn s
54 3.503126 1 Zn dxx 132 -2.810492 2 S s
7 2.636620 1 Zn s 162 2.503713 3 S s
48 -2.470132 1 Zn dxx 125 2.313095 2 S s
169 -2.151009 3 S s 57 1.886658 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.273475D+00
MO Center= -1.6D-01, 1.6D-01, 3.8D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.539176 2 S s 162 -7.707382 3 S s
24 3.152894 1 Zn px 151 -2.782240 2 S dxx
154 -2.784614 2 S dyy 156 -2.784331 2 S dzz
191 2.586695 3 S dyy 188 2.566186 3 S dxx
193 2.570418 3 S dzz 123 -1.137843 2 S s
Vector 87 Occ=0.000000D+00 E= 1.349214D+00
MO Center= 2.4D-01, 1.6D-01, -3.6D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.400398 1 Zn fxxy 180 -1.106627 3 S py
177 1.086831 3 S py 174 -1.001688 3 S py
143 -0.910858 2 S py 140 0.877633 2 S py
137 -0.814731 2 S py 171 0.767393 3 S py
134 0.660997 2 S py 86 -0.549971 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.361519D+00
MO Center= -1.5D-01, 1.6D-01, 3.7D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.446874 1 Zn fxxz 141 1.042462 2 S pz
144 -1.038639 2 S pz 138 -0.961648 2 S pz
181 -0.924381 3 S pz 178 0.866390 3 S pz
175 -0.817440 3 S pz 135 0.726165 2 S pz
172 0.663451 3 S pz 87 -0.596689 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.374638D+00
MO Center= 2.3D-02, 1.6D-01, -1.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.956577 1 Zn fxyz 74 -0.275114 1 Zn fxyz
186 -0.235133 3 S dyz 149 0.220577 2 S dyz
64 0.108762 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.374681D+00
MO Center= 2.3D-02, 1.6D-01, 1.7D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.988502 1 Zn fxyy 85 -1.967497 1 Zn fxzz
125 -0.237185 2 S s 7 -0.146744 1 Zn s
162 -0.142556 3 S s 73 -0.137373 1 Zn fxyy
75 0.137669 1 Zn fxzz 54 0.131743 1 Zn dxx
148 0.122017 2 S dyy 187 0.120686 3 S dzz
Vector 91 Occ=0.000000D+00 E= 1.382925D+00
MO Center= 1.7D-02, 1.6D-01, -4.0D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.460341 1 Zn fyzz 86 -0.820623 1 Zn fyyy
78 -0.166866 1 Zn fyzz 19 0.073768 1 Zn py
16 -0.069557 1 Zn py 68 0.067895 1 Zn fyzz
76 0.055328 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.382927D+00
MO Center= 1.7D-02, 1.6D-01, -4.4D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.443928 1 Zn fyyz 89 -0.836727 1 Zn fzzz
77 -0.167810 1 Zn fyyz 20 0.079018 1 Zn pz
67 0.067498 1 Zn fyyz 17 -0.063309 1 Zn pz
79 0.054363 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.436043D+00
MO Center= 7.7D-02, 1.6D-01, 2.0D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.662894 3 S s 125 12.676489 2 S s
7 6.878169 1 Zn s 54 -6.459259 1 Zn dxx
188 -3.805787 3 S dxx 151 -3.526078 2 S dxx
191 -3.268779 3 S dyy 193 -3.245337 3 S dzz
154 -3.018682 2 S dyy 156 -3.017577 2 S dzz
Vector 94 Occ=0.000000D+00 E= 1.448288D+00
MO Center= -1.5D-01, 1.6D-01, -2.9D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.461956 2 S py 177 -1.394427 3 S py
137 -1.307706 2 S py 174 1.224496 3 S py
143 -1.192734 2 S py 180 1.121644 3 S py
134 0.650752 2 S py 171 -0.597181 3 S py
49 0.432888 1 Zn dxy 55 -0.366204 1 Zn dxy
Vector 95 Occ=0.000000D+00 E= 1.465808D+00
MO Center= -3.2D-02, 1.6D-01, -7.8D-10, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.434230 2 S pz 178 -1.412270 3 S pz
138 -1.269705 2 S pz 175 1.262351 3 S pz
144 -1.147802 2 S pz 181 1.153423 3 S pz
172 -0.622530 3 S pz 135 0.616941 2 S pz
50 0.421874 1 Zn dxz 56 -0.365814 1 Zn dxz
Vector 96 Occ=0.000000D+00 E= 1.554519D+00
MO Center= -1.4D-01, 1.6D-01, 1.7D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.794070 1 Zn s 169 2.212922 3 S s
5 2.138062 1 Zn s 7 -2.028944 1 Zn s
24 -1.916150 1 Zn px 54 1.743966 1 Zn dxx
132 -1.701696 2 S s 142 -1.605232 2 S px
57 1.413211 1 Zn dyy 59 1.411146 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597465D+00
MO Center= 1.2D-01, 1.6D-01, -1.5D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.496614 1 Zn s 5 11.267531 1 Zn s
7 -9.499541 1 Zn s 54 8.786182 1 Zn dxx
57 7.446971 1 Zn dyy 59 7.449062 1 Zn dzz
3 6.988864 1 Zn s 48 5.954313 1 Zn dxx
51 5.187109 1 Zn dyy 53 5.184398 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.598964D+00
MO Center= -9.7D-02, 1.6D-01, 7.3D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.747997 1 Zn fxxy 140 -1.133257 2 S py
177 -1.072602 3 S py 137 0.932587 2 S py
143 0.932309 2 S py 174 0.861697 3 S py
180 0.865838 3 S py 134 -0.612739 2 S py
171 -0.582735 3 S py 88 -0.510971 1 Zn fyzz
Vector 99 Occ=0.000000D+00 E= 1.611620D+00
MO Center= 1.8D-01, 1.6D-01, 4.7D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.715842 1 Zn fxxz 178 -1.218173 3 S pz
141 -1.028640 2 S pz 175 0.995156 3 S pz
181 0.974191 3 S pz 144 0.855886 2 S pz
138 0.839876 2 S pz 172 -0.644384 3 S pz
135 -0.573470 2 S pz 89 -0.497826 1 Zn fzzz
Vector 100 Occ=0.000000D+00 E= 1.842340D+00
MO Center= -7.3D-02, 1.6D-01, -1.3D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.091231 1 Zn dxx 48 2.914999 1 Zn dxx
162 -2.498956 3 S s 139 -2.149166 2 S px
176 2.054720 3 S px 4 2.014399 1 Zn s
125 -1.943733 2 S s 3 1.459191 1 Zn s
136 1.136951 2 S px 173 -1.087247 3 S px
Vector 101 Occ=0.000000D+00 E= 1.879972D+00
MO Center= -1.7D+00, 1.7D-01, -4.9D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.794920 2 S dyz 155 -1.139184 2 S dyz
84 -0.678369 1 Zn fxyz 186 -0.618684 3 S dyz
192 0.389724 3 S dyz 58 0.090934 1 Zn dyz
Vector 102 Occ=0.000000D+00 E= 1.880356D+00
MO Center= -1.8D+00, 1.7D-01, -8.0D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.922182 2 S dyy 150 -0.900969 2 S dzz
154 -0.617210 2 S dyy 156 0.540528 2 S dzz
85 0.384241 1 Zn fxzz 83 -0.272485 1 Zn fxyy
185 -0.263553 3 S dyy 187 0.257164 3 S dzz
193 -0.181584 3 S dzz 169 -0.164552 3 S s
Vector 103 Occ=0.000000D+00 E= 1.887253D+00
MO Center= 1.7D+00, 1.5D-01, -1.6D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.802762 3 S dyz 192 -1.157288 3 S dyz
149 0.646837 2 S dyz 155 -0.418980 2 S dyz
84 0.358461 1 Zn fxyz 58 0.188508 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.888565D+00
MO Center= 1.7D+00, 1.5D-01, 1.7D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.911378 3 S dyy 187 -0.880382 3 S dzz
193 0.630212 3 S dzz 169 0.579206 3 S s
191 -0.519653 3 S dyy 24 -0.478438 1 Zn px
48 -0.449584 1 Zn dxx 139 0.445293 2 S px
85 -0.399246 1 Zn fxzz 7 -0.394870 1 Zn s
Vector 105 Occ=0.000000D+00 E= 1.962146D+00
MO Center= 2.6D-01, 1.6D-01, -1.2D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.087272 1 Zn px 169 -4.050721 3 S s
132 3.840968 2 S s 83 2.170390 1 Zn fxyy
125 2.158872 2 S s 85 2.133922 1 Zn fxzz
176 -1.737210 3 S px 15 -1.395212 1 Zn px
18 -1.046142 1 Zn px 142 0.976662 2 S px
Vector 106 Occ=0.000000D+00 E= 2.023239D+00
MO Center= -6.3D-01, 1.6D-01, -1.9D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.478952 2 S dxy 152 -1.238689 2 S dxy
81 1.075781 1 Zn fxxy 183 -1.045236 3 S dxy
189 0.904397 3 S dxy 86 -0.441441 1 Zn fyyy
88 -0.442480 1 Zn fyzz 16 0.248398 1 Zn py
19 0.231071 1 Zn py 177 -0.154904 3 S py
Vector 107 Occ=0.000000D+00 E= 2.029026D+00
MO Center= -1.7D+00, 1.7D-01, 4.7D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.785078 2 S dxz 153 -1.518114 2 S dxz
82 0.946491 1 Zn fxxz 184 -0.446653 3 S dxz
87 -0.387382 1 Zn fyyz 89 -0.388232 1 Zn fzzz
56 -0.366932 1 Zn dxz 190 0.368748 3 S dxz
50 -0.310187 1 Zn dxz 38 -0.280484 1 Zn dxz
Vector 108 Occ=0.000000D+00 E= 2.041324D+00
MO Center= 6.1D-01, 1.6D-01, 6.7D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.546854 3 S dxy 189 -1.391711 3 S dxy
146 1.146723 2 S dxy 152 -1.031299 2 S dxy
37 -0.966590 1 Zn dxy 49 -0.918272 1 Zn dxy
31 0.890905 1 Zn dxy 55 -0.643712 1 Zn dxy
180 0.449841 3 S py 143 -0.406526 2 S py
Vector 109 Occ=0.000000D+00 E= 2.063103D+00
MO Center= 1.7D+00, 1.5D-01, -4.1D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.808907 3 S dxz 190 -1.613592 3 S dxz
38 -1.056422 1 Zn dxz 32 0.958905 1 Zn dxz
50 -0.938665 1 Zn dxz 147 0.557449 2 S dxz
153 -0.543133 2 S dxz 82 -0.512740 1 Zn fxxz
56 -0.507947 1 Zn dxz 181 0.399228 3 S pz
Vector 110 Occ=0.000000D+00 E= 2.084234D+00
MO Center= 1.7D-02, 1.6D-01, -1.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.678398 1 Zn dyz 34 -3.924006 1 Zn dyz
52 2.358957 1 Zn dyz 109 1.509840 1 Zn gxxyz
116 1.508783 1 Zn gyyyz 118 1.510170 1 Zn gyzzz
46 -1.369988 1 Zn dyz 58 -0.786674 1 Zn dyz
94 0.212867 1 Zn gxxyz 101 0.213409 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.084278D+00
MO Center= 1.7D-02, 1.6D-01, 2.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.347344 1 Zn dyy 41 -2.330976 1 Zn dzz
33 -1.966843 1 Zn dyy 35 1.957113 1 Zn dzz
51 1.176928 1 Zn dyy 53 -1.182089 1 Zn dzz
115 0.757631 1 Zn gyyyy 108 0.753352 1 Zn gxxyy
110 -0.756457 1 Zn gxxzz 119 -0.751810 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.160137D+00
MO Center= 3.8D-02, 1.6D-01, -2.0D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.809846 1 Zn dxy 31 -4.081792 1 Zn dxy
49 2.742749 1 Zn dxy 111 1.540992 1 Zn gxyyy
113 1.542669 1 Zn gxyzz 106 1.530457 1 Zn gxxxy
43 -1.411902 1 Zn dxy 55 -1.354669 1 Zn dxy
180 0.304576 3 S py 143 -0.298970 2 S py
Vector 113 Occ=0.000000D+00 E= 2.165252D+00
MO Center= 5.9D-02, 1.6D-01, 2.0D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.782336 1 Zn dxz 32 -4.057117 1 Zn dxz
50 2.720997 1 Zn dxz 112 1.530029 1 Zn gxyyz
114 1.531706 1 Zn gxzzz 107 1.521322 1 Zn gxxxz
44 -1.403606 1 Zn dxz 56 -1.367451 1 Zn dxz
184 0.320285 3 S dxz 181 0.316395 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.219169D+00
MO Center= -2.6D-02, 1.6D-01, 2.8D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.722203 1 Zn dxx 4 -3.707997 1 Zn s
5 -3.264404 1 Zn s 176 2.423759 3 S px
139 -2.404412 2 S px 162 -2.331413 3 S s
125 -2.216219 2 S s 36 2.151192 1 Zn dxx
35 1.840679 1 Zn dzz 33 1.821638 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.314100D+00
MO Center= 5.8D-02, 1.6D-01, 9.2D-11, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.329857 1 Zn px 162 -2.267270 3 S s
125 2.045180 2 S s 18 1.780506 1 Zn px
85 -1.787814 1 Zn fxzz 83 -1.777844 1 Zn fxyy
176 1.580141 3 S px 139 1.282472 2 S px
188 -1.262824 3 S dxx 161 1.109439 3 S s
Vector 116 Occ=0.000000D+00 E= 2.473868D+00
MO Center= 4.6D-02, 1.6D-01, -1.4D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.429771 3 S s 125 4.166906 2 S s
54 -3.899960 1 Zn dxx 36 2.437705 1 Zn dxx
30 -2.245640 1 Zn dxx 7 -2.231933 1 Zn s
169 1.810136 3 S s 161 -1.535616 3 S s
132 1.376908 2 S s 179 -1.381772 3 S px
Vector 117 Occ=0.000000D+00 E= 3.578156D+00
MO Center= -2.0D-01, 1.6D-01, -2.6D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.509104 2 S s 124 5.469402 2 S s
161 -4.933575 3 S s 162 -4.952402 3 S s
151 -2.559312 2 S dxx 154 -2.512392 2 S dyy
156 -2.512374 2 S dzz 188 2.319591 3 S dxx
191 2.267682 3 S dyy 193 2.263330 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.692102D+00
MO Center= 1.3D-01, 1.6D-01, -1.6D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.732553 3 S s 125 8.159375 2 S s
7 5.769418 1 Zn s 161 5.284285 3 S s
124 4.973693 2 S s 54 -3.926078 1 Zn dxx
188 -3.280012 3 S dxx 191 -3.116946 3 S dyy
193 -3.112483 3 S dzz 151 -3.091415 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.736657D+00
MO Center= 1.7D-02, 1.6D-01, 2.4D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.465420 1 Zn fxxy 76 1.413140 1 Zn fyyy
78 1.408540 1 Zn fyzz 13 -1.218686 1 Zn py
86 -0.937087 1 Zn fyyy 88 -0.935170 1 Zn fyzz
81 -0.923829 1 Zn fxxy 16 0.543856 1 Zn py
25 -0.510104 1 Zn py 22 -0.398870 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.739802D+00
MO Center= 1.7D-02, 1.6D-01, -2.2D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.465081 1 Zn fxxz 77 1.414889 1 Zn fyyz
79 1.410284 1 Zn fzzz 14 -1.217803 1 Zn pz
87 -0.938403 1 Zn fyyz 89 -0.936478 1 Zn fzzz
82 -0.925047 1 Zn fxxz 17 0.544333 1 Zn pz
26 -0.510015 1 Zn pz 23 -0.398275 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940637D+00
MO Center= 5.8D-02, 1.6D-01, 2.0D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.359254 1 Zn px 132 1.692874 2 S s
162 -1.646633 3 S s 169 -1.640499 3 S s
161 -1.589080 3 S s 73 -1.519743 1 Zn fxyy
75 -1.511317 1 Zn fxzz 70 -1.240833 1 Zn fxxx
124 1.240724 2 S s 125 1.241925 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192770D+00
MO Center= 9.6D-03, 1.6D-01, -8.5D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.477069 1 Zn s 3 14.641511 1 Zn s
48 11.370426 1 Zn dxx 51 11.008927 1 Zn dyy
53 11.008673 1 Zn dzz 6 -10.599933 1 Zn s
5 9.306506 1 Zn s 7 -6.327183 1 Zn s
54 6.209698 1 Zn dxx 57 6.139253 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665318D+00
MO Center= 1.7D-02, 1.6D-01, 1.8D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836240 1 Zn fyyz 87 -1.564347 1 Zn fyyz
79 -0.943941 1 Zn fzzz 89 0.525015 1 Zn fzzz
67 0.158602 1 Zn fyyz 69 -0.052947 1 Zn fzzz
20 -0.038669 1 Zn pz 17 0.034102 1 Zn pz
74 0.025495 1 Zn fxyz
Vector 124 Occ=0.000000D+00 E= 4.665318D+00
MO Center= 1.7D-02, 1.6D-01, 1.7D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.834641 1 Zn fyzz 88 -1.563108 1 Zn fyzz
76 -0.945540 1 Zn fyyy 86 0.526254 1 Zn fyyy
68 0.158626 1 Zn fyzz 66 -0.052924 1 Zn fyyy
19 -0.038839 1 Zn py 16 0.034696 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.675356D+00
MO Center= 1.7D-02, 1.6D-01, 1.1D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635295 1 Zn fxyz 84 -2.583006 1 Zn fxyz
64 0.259641 1 Zn fxyz 192 0.083080 3 S dyz
155 -0.074371 2 S dyz 186 -0.044164 3 S dyz
149 0.040893 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675365D+00
MO Center= 1.7D-02, 1.6D-01, 3.3D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.319652 1 Zn fxyy 75 -2.315617 1 Zn fxzz
83 -1.295581 1 Zn fxyy 85 1.287433 1 Zn fxzz
63 0.129852 1 Zn fxyy 65 -0.129788 1 Zn fxzz
191 0.044107 3 S dyy 193 -0.038987 3 S dzz
154 -0.038511 2 S dyy 156 0.035873 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790551D+00
MO Center= 1.8D-02, 1.6D-01, -6.3D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.968961 1 Zn fxxy 81 -1.802110 1 Zn fxxy
78 -0.770054 1 Zn fyzz 76 -0.758235 1 Zn fyyy
88 0.561569 1 Zn fyzz 86 0.555003 1 Zn fyyy
189 -0.278493 3 S dxy 152 0.256496 2 S dxy
61 0.169466 1 Zn fxxy 177 0.140695 3 S py
Vector 128 Occ=0.000000D+00 E= 4.793584D+00
MO Center= 1.8D-02, 1.6D-01, 6.3D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.969115 1 Zn fxxz 82 -1.803275 1 Zn fxxz
79 -0.764108 1 Zn fzzz 77 -0.752651 1 Zn fyyz
89 0.558748 1 Zn fzzz 87 0.552386 1 Zn fyyz
190 -0.279889 3 S dxz 153 0.256380 2 S dxz
62 0.169524 1 Zn fxxz 178 0.141830 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092469D+00
MO Center= 1.6D-02, 1.6D-01, -1.3D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.977699 1 Zn fxyy 85 1.985088 1 Zn fxzz
75 -1.717850 1 Zn fxzz 73 -1.705001 1 Zn fxyy
70 1.469977 1 Zn fxxx 15 -1.189955 1 Zn px
24 1.181306 1 Zn px 169 -1.078971 3 S s
162 1.067651 3 S s 132 0.912895 2 S s
Vector 130 Occ=0.000000D+00 E= 5.992983D+00
MO Center= 1.7D-02, 1.6D-01, -3.1D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.289767 1 Zn dyz 40 -3.932305 1 Zn dyz
109 -3.377520 1 Zn gxxyz 116 -3.392699 1 Zn gyyyz
118 -3.388724 1 Zn gyzzz 46 1.671720 1 Zn dyz
52 -1.348069 1 Zn dyz 58 0.400146 1 Zn dyz
94 -0.064924 1 Zn gxxyz 103 -0.062748 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.992995D+00
MO Center= 1.7D-02, 1.6D-01, -1.2D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.650314 1 Zn dyy 35 -2.639443 1 Zn dzz
39 -1.978169 1 Zn dyy 41 1.954136 1 Zn dzz
115 -1.704819 1 Zn gyyyy 108 -1.694386 1 Zn gxxyy
110 1.683100 1 Zn gxxzz 119 1.685880 1 Zn gzzzz
45 0.843790 1 Zn dyy 47 -0.827926 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051123D+00
MO Center= 1.6D-02, 1.6D-01, -2.7D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519220 1 Zn dxy 37 -4.160906 1 Zn dxy
111 -3.509180 1 Zn gxyyy 113 -3.504053 1 Zn gxyzz
106 -3.414448 1 Zn gxxxy 43 1.752814 1 Zn dxy
49 -1.619983 1 Zn dxy 55 0.663240 1 Zn dxy
180 -0.110817 3 S py 143 0.108567 2 S py
Vector 133 Occ=0.000000D+00 E= 6.054340D+00
MO Center= 1.6D-02, 1.6D-01, 2.7D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.520386 1 Zn dxz 38 -4.162074 1 Zn dxz
112 -3.511398 1 Zn gxyyz 114 -3.506266 1 Zn gxzzz
107 -3.415633 1 Zn gxxxz 44 1.753279 1 Zn dxz
50 -1.620744 1 Zn dxz 56 0.663481 1 Zn dxz
181 -0.110807 3 S pz 144 0.108671 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213406D+00
MO Center= 1.9D-02, 1.6D-01, -1.4D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.596127 1 Zn dxx 36 -2.869659 1 Zn dxx
54 2.280887 1 Zn dxx 162 -2.187633 3 S s
105 -2.104759 1 Zn gxxxx 117 2.107142 1 Zn gyyzz
125 -1.907473 2 S s 35 -1.806421 1 Zn dzz
33 -1.787464 1 Zn dyy 48 -1.519447 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082399D+00
MO Center= 1.7D-02, 1.6D-01, -1.4D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.910292 1 Zn gyyzz 115 -0.851771 1 Zn gyyyy
102 -0.713386 1 Zn gyyzz 119 -0.693505 1 Zn gzzzz
108 0.550960 1 Zn gxxyy 4 -0.460819 1 Zn s
110 -0.414916 1 Zn gxxzz 48 -0.170492 1 Zn dxx
51 -0.166858 1 Zn dyy 53 -0.167507 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082424D+00
MO Center= 1.7D-02, 1.6D-01, -1.6D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.387053 1 Zn gyyyz 118 -3.067617 1 Zn gyzzz
109 -0.974749 1 Zn gxxyz 101 -0.521608 1 Zn gyyyz
103 0.471466 1 Zn gyzzz 94 0.149567 1 Zn gxxyz
112 0.054363 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084417D+00
MO Center= 1.7D-02, 1.6D-01, -3.0D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.736098 1 Zn gxyzz 111 -2.454201 1 Zn gxyyy
98 -1.035179 1 Zn gxyzz 96 0.378864 1 Zn gxyyy
106 0.223355 1 Zn gxxxy 108 -0.036987 1 Zn gxxyy
91 -0.033004 1 Zn gxxxy 110 0.030271 1 Zn gxxzz
117 -0.030227 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084424D+00
MO Center= 1.7D-02, 1.6D-01, -1.1D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.027249 1 Zn gxyyz 114 -2.168502 1 Zn gxzzz
97 -1.082323 1 Zn gxyyz 99 0.332558 1 Zn gxzzz
107 -0.186572 1 Zn gxxxz 109 0.067141 1 Zn gxxyz
116 -0.031714 1 Zn gyyyz 92 0.027526 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085043D+00
MO Center= 1.8D-02, 1.6D-01, -1.7D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.695341 1 Zn gxxyy 110 -3.628710 1 Zn gxxzz
119 0.702954 1 Zn gzzzz 117 -0.659109 1 Zn gyyzz
93 -0.575820 1 Zn gxxyy 95 0.550284 1 Zn gxxzz
115 -0.512092 1 Zn gyyyy 104 -0.111828 1 Zn gzzzz
102 0.095042 1 Zn gyyzz 100 0.076141 1 Zn gyyyy
Vector 140 Occ=0.000000D+00 E= 7.085062D+00
MO Center= 1.8D-02, 1.6D-01, -9.1D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.323704 1 Zn gxxyz 118 -1.643940 1 Zn gyzzz
94 -1.126050 1 Zn gxxyz 116 -0.786047 1 Zn gyyyz
103 0.253933 1 Zn gyzzz 101 0.121986 1 Zn gyyyz
112 -0.077749 1 Zn gxyyz 107 0.032822 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.095812D+00
MO Center= 1.8D-02, 1.6D-01, 8.0D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548162 1 Zn gxxxy 113 -2.963438 1 Zn gxyzz
111 -2.388374 1 Zn gxyyy 91 -0.528814 1 Zn gxxxy
98 0.470499 1 Zn gxyzz 96 0.382097 1 Zn gxyyy
31 -0.145294 1 Zn dxy 37 0.123226 1 Zn dxy
49 0.092326 1 Zn dxy 189 0.083913 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098088D+00
MO Center= 1.8D-02, 1.6D-01, -7.3D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549908 1 Zn gxxxz 114 -2.654498 1 Zn gxzzz
112 -2.174654 1 Zn gxyyz 92 -0.529136 1 Zn gxxxz
99 0.422809 1 Zn gxzzz 97 0.349060 1 Zn gxyyz
32 -0.144505 1 Zn dxz 38 0.122777 1 Zn dxz
50 0.092300 1 Zn dxz 190 0.084287 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178700D+00
MO Center= 1.7D-02, 1.6D-01, 2.6D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.870321 1 Zn gxxzz 108 2.759927 1 Zn gxxyy
105 -1.511374 1 Zn gxxxx 117 -0.979062 1 Zn gyyzz
3 0.745149 1 Zn s 48 -0.668831 1 Zn dxx
4 0.645740 1 Zn s 5 0.645052 1 Zn s
95 -0.608838 1 Zn gxxzz 93 -0.591970 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045230D+00
MO Center= 1.8D-02, 1.6D-01, -4.0D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.384271 1 Zn s 3 27.334461 1 Zn s
6 -24.372154 1 Zn s 48 20.214233 1 Zn dxx
51 19.800376 1 Zn dyy 53 19.799891 1 Zn dzz
108 -17.454352 1 Zn gxxyy 110 -17.455852 1 Zn gxxzz
117 -17.449142 1 Zn gyyzz 39 -11.917567 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.202404D+01
MO Center= -9.0D-01, 1.6D-01, 8.3D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.308202 2 S s 125 3.222072 2 S s
161 -2.828168 3 S s 122 -2.668865 2 S s
145 -2.034834 2 S dxx 148 -2.025969 2 S dyy
150 -2.025626 2 S dzz 159 1.737529 3 S s
162 -1.692997 3 S s 154 -1.507830 2 S dyy
Vector 146 Occ=0.000000D+00 E= 1.208652D+01
MO Center= 8.8D-01, 1.5D-01, 2.9D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.387886 3 S s 161 4.237023 3 S s
125 3.250983 2 S s 124 2.742819 2 S s
159 -2.668821 3 S s 7 2.236868 1 Zn s
182 -2.085314 3 S dxx 185 -2.080140 3 S dyy
187 -2.081654 3 S dzz 122 -1.736997 2 S s
Vector 147 Occ=0.000000D+00 E= 1.542231D+01
MO Center= 1.6D-02, 1.6D-01, 5.0D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.530608 1 Zn gxxyy 115 1.515217 1 Zn gyyyy
119 -1.461564 1 Zn gzzzz 110 -1.445210 1 Zn gxxzz
39 1.354311 1 Zn dyy 41 -1.320317 1 Zn dzz
95 0.935384 1 Zn gxxzz 104 0.927633 1 Zn gzzzz
100 -0.922968 1 Zn gyyyy 93 -0.912268 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542232D+01
MO Center= 1.6D-02, 1.6D-01, 1.5D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.975893 1 Zn gxxyz 116 2.977083 1 Zn gyyyz
118 2.976625 1 Zn gyzzz 40 2.674689 1 Zn dyz
94 -1.847701 1 Zn gxxyz 101 -1.851278 1 Zn gyyyz
103 -1.850013 1 Zn gyzzz 34 -1.482614 1 Zn dyz
52 0.677142 1 Zn dyz 46 0.423854 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546406D+01
MO Center= -1.4D-01, 1.6D-01, 3.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.911648 1 Zn py 22 6.746116 1 Zn py
71 -5.487992 1 Zn fxxy 76 -5.470346 1 Zn fyyy
78 -5.469008 1 Zn fyzz 16 4.085999 1 Zn py
81 -3.577558 1 Zn fxxy 86 -3.584361 1 Zn fyyy
88 -3.584906 1 Zn fyzz 19 2.834305 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546613D+01
MO Center= -1.5D-01, 1.6D-01, -3.1D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.256546 1 Zn pz 23 7.040268 1 Zn pz
72 -5.728595 1 Zn fxxz 77 -5.709230 1 Zn fyyz
79 -5.707857 1 Zn fzzz 17 4.264148 1 Zn pz
82 -3.733112 1 Zn fxxz 87 -3.740501 1 Zn fyyz
89 -3.741065 1 Zn fzzz 20 2.957930 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.546769D+01
MO Center= 1.8D-01, 1.6D-01, 3.2D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.079465 1 Zn py 22 10.300270 1 Zn py
71 -8.389239 1 Zn fxxy 76 -8.349872 1 Zn fyyy
78 -8.347509 1 Zn fyzz 16 6.237222 1 Zn py
81 -5.461742 1 Zn fxxy 86 -5.472297 1 Zn fyyy
88 -5.473248 1 Zn fyzz 19 4.326680 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547020D+01
MO Center= 1.8D-01, 1.6D-01, -3.6D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.845984 1 Zn pz 23 10.101213 1 Zn pz
72 -8.228540 1 Zn fxxz 77 -8.189330 1 Zn fyyz
79 -8.187037 1 Zn fzzz 17 6.116620 1 Zn pz
82 -5.355572 1 Zn fxxz 87 -5.366185 1 Zn fyyz
89 -5.367115 1 Zn fzzz 20 4.243095 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556928D+01
MO Center= -3.6D-02, 1.6D-01, -6.7D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.047958 1 Zn px 21 12.067559 1 Zn px
73 -9.965035 1 Zn fxyy 75 -9.949340 1 Zn fxzz
70 -9.664192 1 Zn fxxx 15 7.192562 1 Zn px
80 -6.316739 1 Zn fxxx 83 -6.216047 1 Zn fxyy
85 -6.222506 1 Zn fxzz 18 4.890227 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558495D+01
MO Center= 4.3D-02, 1.6D-01, -5.3D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.239355 1 Zn gyyzz 48 -1.621484 1 Zn dxx
119 1.626946 1 Zn gzzzz 115 1.612526 1 Zn gyyyy
6 1.543303 1 Zn s 12 1.402527 1 Zn px
36 -1.390006 1 Zn dxx 41 1.382818 1 Zn dzz
39 1.369990 1 Zn dyy 35 -1.274807 1 Zn dzz
Vector 155 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, -2.1D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.609982 1 Zn fyyz 77 -1.490490 1 Zn fyyz
69 -0.866787 1 Zn fzzz 87 0.623618 1 Zn fyyz
79 0.512835 1 Zn fzzz 89 -0.197368 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.605123 1 Zn fyzz 78 -1.514935 1 Zn fyzz
66 -0.871645 1 Zn fyyy 88 0.605465 1 Zn fyzz
76 0.488388 1 Zn fyyy 86 -0.215520 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.7D-02, 1.6D-01, -3.7D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.137969 1 Zn fxyy 65 -2.120470 1 Zn fxzz
75 1.299883 1 Zn fxzz 73 -1.158977 1 Zn fxyy
83 0.557720 1 Zn fxyy 85 -0.457219 1 Zn fxzz
12 -0.106729 1 Zn px 21 -0.090451 1 Zn px
70 0.076057 1 Zn fxxx 15 -0.056110 1 Zn px
Vector 158 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258585 1 Zn fxyz 74 -2.458942 1 Zn fxyz
84 1.014971 1 Zn fxyz 192 -0.026404 3 S dyz
Vector 159 Occ=0.000000D+00 E= 1.564530D+01
MO Center= 4.3D-02, 1.6D-01, -2.3D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.712442 1 Zn gxxyy 110 7.727881 1 Zn gxxzz
117 7.272180 1 Zn gyyzz 6 7.119294 1 Zn s
4 -4.771048 1 Zn s 30 -4.107329 1 Zn dxx
105 4.089028 1 Zn gxxxx 33 -3.791820 1 Zn dyy
35 -3.800080 1 Zn dzz 51 -3.700776 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566905D+01
MO Center= 1.6D-02, 1.6D-01, 7.6D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.707015 1 Zn fxxy 71 -1.357854 1 Zn fxxy
81 0.867045 1 Zn fxxy 68 -0.668211 1 Zn fyzz
66 -0.659302 1 Zn fyyy 78 0.649205 1 Zn fyzz
76 0.644030 1 Zn fyyy 13 -0.337062 1 Zn py
22 -0.308759 1 Zn py 16 -0.155373 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.567114D+01
MO Center= 1.6D-02, 1.6D-01, -7.4D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707656 1 Zn fxxz 72 -1.348258 1 Zn fxxz
82 0.873668 1 Zn fxxz 69 -0.663170 1 Zn fzzz
67 -0.654632 1 Zn fyyz 79 0.656401 1 Zn fzzz
77 0.651441 1 Zn fyyz 14 -0.351190 1 Zn pz
23 -0.320845 1 Zn pz 17 -0.162734 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.584040D+01
MO Center= 1.8D-02, 1.6D-01, 3.5D-12, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.998342 1 Zn px 70 -2.689856 1 Zn fxxx
21 2.342884 1 Zn px 83 -2.046044 1 Zn fxyy
85 -2.050548 1 Zn fxzz 15 1.889019 1 Zn px
65 -1.734104 1 Zn fxzz 63 -1.715447 1 Zn fxyy
18 1.294248 1 Zn px 60 0.989257 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.703159D+01
MO Center= -1.0D+00, 1.6D-01, -1.3D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.172739 2 S py 127 -1.032044 2 S py
137 -0.810943 2 S py 167 -0.720696 3 S py
164 0.634590 3 S py 140 0.501698 2 S py
174 0.495480 3 S py 143 -0.343550 2 S py
177 -0.302634 3 S py 134 0.198306 2 S py
Vector 164 Occ=0.000000D+00 E= 1.703515D+01
MO Center= -1.8D+00, 1.7D-01, 9.7D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.310365 2 S pz 128 -1.152685 2 S pz
138 -0.907355 2 S pz 141 0.563979 2 S pz
168 -0.422618 3 S pz 144 -0.392594 2 S pz
165 0.372560 3 S pz 175 0.288482 3 S pz
135 0.235521 2 S pz 178 -0.171776 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.705708D+01
MO Center= 9.9D-01, 1.5D-01, 5.7D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.173971 3 S py 164 -1.031755 3 S py
174 -0.816663 3 S py 130 0.721969 2 S py
127 -0.634166 2 S py 177 0.517035 3 S py
137 -0.504915 2 S py 180 -0.376769 3 S py
140 0.323278 2 S py 171 0.252408 3 S py
Vector 166 Occ=0.000000D+00 E= 1.707401D+01
MO Center= 1.8D+00, 1.5D-01, -3.0D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.311215 3 S pz 165 -1.152568 3 S pz
175 -0.911357 3 S pz 178 0.574025 3 S pz
131 0.424174 2 S pz 181 -0.412289 3 S pz
128 -0.372071 2 S pz 138 -0.298788 2 S pz
172 0.267765 3 S pz 141 0.195446 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.725406D+01
MO Center= -5.0D-01, 1.6D-01, 1.6D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.098070 2 S px 24 1.049200 1 Zn px
169 -1.005011 3 S s 126 0.949662 2 S px
12 -0.890212 1 Zn px 166 -0.871010 3 S px
132 0.859330 2 S s 136 0.849013 2 S px
163 0.754810 3 S px 139 -0.713273 2 S px
Vector 168 Occ=0.000000D+00 E= 1.744251D+01
MO Center= 4.9D-01, 1.6D-01, 4.0D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.562476 3 S s 125 1.438943 2 S s
166 -1.111653 3 S px 54 -0.990049 1 Zn dxx
176 -0.962435 3 S px 163 0.950653 3 S px
173 0.919614 3 S px 129 0.884625 2 S px
139 0.786992 2 S px 126 -0.754959 2 S px
Vector 169 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.748048 1 Zn gyyzz 117 -3.113121 1 Zn gyyzz
100 -0.988621 1 Zn gyyyy 104 -0.924983 1 Zn gzzzz
115 0.545422 1 Zn gyyyy 119 0.511169 1 Zn gzzzz
93 0.196492 1 Zn gxxyy 95 -0.187455 1 Zn gxxzz
110 0.117355 1 Zn gxxzz 108 -0.091936 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.894251 1 Zn gyyyz 103 -3.767458 1 Zn gyzzz
116 -2.118993 1 Zn gyyyz 118 2.050750 1 Zn gyzzz
94 -0.382496 1 Zn gxxyz 109 0.208501 1 Zn gxxyz
97 0.055202 1 Zn gxyyz 112 -0.030041 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.935024D+01
MO Center= 1.7D-02, 1.6D-01, -2.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.932772 1 Zn gxyzz 113 -4.318300 1 Zn gxyzz
96 -2.892526 1 Zn gxyyy 111 1.573092 1 Zn gxyyy
91 0.249892 1 Zn gxxxy 106 -0.137468 1 Zn gxxxy
93 -0.042284 1 Zn gxxyy 95 0.035605 1 Zn gxxzz
102 -0.035176 1 Zn gyyzz
Vector 172 Occ=0.000000D+00 E= 1.935024D+01
MO Center= 1.7D-02, 1.6D-01, -2.4D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.276683 1 Zn gxyyz 112 -4.503432 1 Zn gxyyz
99 -2.555174 1 Zn gxzzz 114 1.391530 1 Zn gxzzz
92 -0.205166 1 Zn gxxxz 107 0.112907 1 Zn gxxxz
94 0.077059 1 Zn gxxyz 109 -0.041946 1 Zn gxxyz
101 -0.036844 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935145D+01
MO Center= 1.7D-02, 1.6D-01, -2.2D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.412557 1 Zn gxxyy 95 -4.273830 1 Zn gxxzz
108 -2.403256 1 Zn gxxyy 110 2.324771 1 Zn gxxzz
104 0.756870 1 Zn gzzzz 100 -0.689990 1 Zn gyyyy
119 -0.412845 1 Zn gzzzz 115 0.373982 1 Zn gyyyy
102 -0.271917 1 Zn gyyzz 117 0.145557 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935147D+01
MO Center= 1.7D-02, 1.6D-01, -9.8D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.687888 1 Zn gxxyz 109 -4.728846 1 Zn gxxyz
103 -1.615858 1 Zn gyzzz 101 -1.278362 1 Zn gyyyz
118 0.878819 1 Zn gyzzz 116 0.695108 1 Zn gyyyz
97 -0.095176 1 Zn gxyyz 112 0.051795 1 Zn gxyyz
92 0.038912 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935834D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.098933 1 Zn gxxxy 98 -3.557639 1 Zn gxyzz
96 -2.897549 1 Zn gxyyy 106 -2.250517 1 Zn gxxxy
113 1.923339 1 Zn gxyzz 111 1.564036 1 Zn gxyyy
93 -0.093750 1 Zn gxxyy 108 0.050858 1 Zn gxxyy
37 -0.037332 1 Zn dxy 189 -0.035084 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.936012D+01
MO Center= 1.7D-02, 1.6D-01, 2.5D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.101757 1 Zn gxxxz 99 -3.200285 1 Zn gxzzz
97 -2.658363 1 Zn gxyyz 107 -2.251981 1 Zn gxxxz
114 1.729022 1 Zn gxzzz 112 1.434027 1 Zn gxyyz
94 -0.078916 1 Zn gxxyz 109 0.043098 1 Zn gxxyz
38 -0.037292 1 Zn dxz 190 -0.035149 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941196D+01
MO Center= 1.7D-02, 1.6D-01, 1.1D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.936803 1 Zn gxxzz 93 3.778768 1 Zn gxxyy
110 -2.205336 1 Zn gxxzz 108 -2.119238 1 Zn gxxyy
90 -1.323942 1 Zn gxxxx 102 -0.990200 1 Zn gyyzz
105 0.755019 1 Zn gxxxx 104 -0.509140 1 Zn gzzzz
48 0.497427 1 Zn dxx 100 -0.482871 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488828D+01
MO Center= 1.7D-02, 1.6D-01, -3.0D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073096 1 Zn py 71 -4.078253 1 Zn fxxy
76 -4.082819 1 Zn fyyy 78 -4.082832 1 Zn fyzz
61 -3.744934 1 Zn fxxy 66 -3.743183 1 Zn fyyy
68 -3.743204 1 Zn fyzz 22 2.948054 1 Zn py
10 1.761049 1 Zn py 16 1.751352 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.489006D+01
MO Center= 1.7D-02, 1.6D-01, 3.0D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073528 1 Zn pz 72 -4.078535 1 Zn fxxz
77 -4.083117 1 Zn fyyz 79 -4.083086 1 Zn fzzz
62 -3.744982 1 Zn fxxz 67 -3.743212 1 Zn fyyz
69 -3.743248 1 Zn fzzz 23 2.948366 1 Zn pz
11 1.761090 1 Zn pz 17 1.751543 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502977D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-14, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.259870 1 Zn px 70 -4.232859 1 Zn fxxx
73 -4.185423 1 Zn fxyy 75 -4.185409 1 Zn fxzz
60 -3.752612 1 Zn fxxx 63 -3.768023 1 Zn fxyy
65 -3.768068 1 Zn fxzz 21 3.084979 1 Zn px
15 1.865326 1 Zn px 9 1.775688 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134648D+01
MO Center= 1.7D-02, 1.6D-01, 1.8D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.347288 1 Zn dyy 47 -11.243472 1 Zn dzz
33 -8.634493 1 Zn dyy 35 8.549808 1 Zn dzz
95 -7.325694 1 Zn gxxzz 100 7.330958 1 Zn gyyyy
93 7.267298 1 Zn gxxyy 104 -7.262207 1 Zn gzzzz
110 -5.418716 1 Zn gxxzz 115 5.426118 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134649D+01
MO Center= 1.7D-02, 1.6D-01, 1.6D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591442 1 Zn dyz 34 -17.184820 1 Zn dyz
94 14.593434 1 Zn gxxyz 101 14.593590 1 Zn gyyyz
103 14.593620 1 Zn gyzzz 109 10.799004 1 Zn gxxyz
116 10.798889 1 Zn gyyyz 118 10.798866 1 Zn gyzzz
40 -9.562469 1 Zn dyz 52 0.297482 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136529D+01
MO Center= 1.7D-02, 1.6D-01, -3.4D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581889 1 Zn dxy 31 -17.237871 1 Zn dxy
91 14.593010 1 Zn gxxxy 96 14.595904 1 Zn gxyyy
98 14.595914 1 Zn gxyzz 106 10.828412 1 Zn gxxxy
111 10.824431 1 Zn gxyyy 113 10.824418 1 Zn gxyzz
37 -9.515983 1 Zn dxy 49 0.348069 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136705D+01
MO Center= 1.7D-02, 1.6D-01, 3.4D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582553 1 Zn dxz 32 -17.238383 1 Zn dxz
92 14.593442 1 Zn gxxxz 97 14.596354 1 Zn gxyyz
99 14.596365 1 Zn gxzzz 107 10.828725 1 Zn gxxxz
112 10.824733 1 Zn gxyyz 114 10.824721 1 Zn gxzzz
38 -9.516283 1 Zn dxz 50 0.348074 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140571D+01
MO Center= 1.7D-02, 1.6D-01, -6.4D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027278 1 Zn dxx 30 -10.009417 1 Zn dxx
102 -8.470092 1 Zn gyyzz 90 8.406236 1 Zn gxxxx
47 -6.591414 1 Zn dzz 45 -6.415676 1 Zn dyy
117 -6.348131 1 Zn gyyzz 105 6.268052 1 Zn gxxxx
36 -5.434297 1 Zn dxx 35 5.119151 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674083D+01
MO Center= 1.7D-02, 1.6D-01, 2.2D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978281 1 Zn gxxyy 110 27.979928 1 Zn gxxzz
117 27.973007 1 Zn gyyzz 30 -21.148980 1 Zn dxx
33 -21.147682 1 Zn dyy 35 -21.150289 1 Zn dzz
93 20.627847 1 Zn gxxyy 95 20.630051 1 Zn gxxzz
102 20.624329 1 Zn gyyzz 6 17.223755 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430589D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955797 1 Zn s 30 -26.473076 1 Zn dxx
33 -26.403901 1 Zn dyy 35 -26.403827 1 Zn dzz
108 25.679034 1 Zn gxxyy 110 25.678989 1 Zn gxxzz
117 25.651728 1 Zn gyyzz 3 20.813612 1 Zn s
6 20.206983 1 Zn s 5 -15.779056 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942705D+02
MO Center= -1.2D+00, 1.6D-01, 1.8D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.712679 2 S s 122 -1.526508 2 S s
120 -1.364850 2 S s 124 1.027675 2 S s
158 -0.931231 3 S s 159 0.829219 3 S s
125 0.809490 2 S s 123 0.752909 2 S s
157 0.742220 3 S s 161 -0.567282 3 S s
Vector 189 Occ=0.000000D+00 E= 1.943398D+02
MO Center= 1.2D+00, 1.5D-01, -3.4D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.713097 3 S s 159 -1.528796 3 S s
157 -1.364946 3 S s 162 1.051894 3 S s
161 1.013092 3 S s 121 0.931830 2 S s
122 -0.832350 2 S s 120 -0.742342 2 S s
160 0.740965 3 S s 125 0.697574 2 S s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032022 0.299270 0.000000 -0.000021 0.000005 -0.000000
2 S -4.187677 0.316948 0.000000 0.000009 -0.000001 -0.000000
3 S 4.155655 0.279878 0.000000 0.000012 -0.000003 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 26.50 |
----------------------------------------
| WALL | 0.04 | 28.68 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -2575.57785451 6.0D-10 0.00001 0.00001 0.00005 0.00009 70870.6
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.23299 -0.00001
2 Stretch 1 3 2.18216 0.00001
3 Bend 2 1 3 179.97059 -0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -2575.57785451 6.0D-10 0.00001 0.00001 0.00005 0.00009 70870.6
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.23299 -0.00001
2 Stretch 1 3 2.18216 0.00001
3 Bend 2 1 3 179.97059 -0.00001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Zn 30.0000 0.01694557 0.15836684 0.00000000
2 S 16.0000 -2.21602364 0.16772173 0.00000000
3 S 16.0000 2.19907807 0.14810498 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 260.8349843668
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4483148155 18.5273129442 0.0000000000
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.23299 0.13295
2 Stretch 1 3 2.18216 0.08212
3 Bend 2 1 3 179.97059 59.96932
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 S | 1 Zn | 4.21974 | 2.23299
3 S | 1 Zn | 4.12368 | 2.18216
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 S | 1 Zn | 3 S | 179.97
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
Task times cpu: 5702.2s wall: 6093.2s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.54D-06 2.51D-06 2.51D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5778545136 1.03D-04 2.34D-05 67272.3
Total DFT energy = -2575.577854513639
One electron energy = -4088.048199462335
Coulomb energy = 1373.917354732115
Exchange-Corr. energy = -122.281994150183
Nuclear repulsion energy = 260.834984366765
Numeric. integr. density = 60.999999956548
Total iterative time = 12.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475182D+02
MO Center= 1.7D-02, 1.6D-01, -3.3D-16, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.914750D+01
MO Center= -2.2D+00, 1.7D-01, 7.7D-15, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654166 2 S s 120 0.410903 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910382D+01
MO Center= 2.2D+00, 1.5D-01, 3.6D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654161 3 S s 157 0.410937 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246622D+01
MO Center= 1.7D-02, 1.6D-01, -2.0D-13, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986446 1 Zn s 3 -0.045041 1 Zn s
4 0.033503 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744369D+01
MO Center= 1.7D-02, 1.6D-01, -4.9D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998883 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744350D+01
MO Center= 1.7D-02, 1.6D-01, 4.8D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998892 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744202D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-14, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998860 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.227764D+00
MO Center= -2.2D+00, 1.7D-01, 1.7D-13, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588993 2 S s 122 0.522344 2 S s
121 -0.320713 2 S s 120 -0.119651 2 S s
124 0.026782 2 S s
Vector 9 Occ=1.000000D+00 E=-8.185314D+00
MO Center= 2.2D+00, 1.5D-01, 9.8D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590234 3 S s 159 0.521365 3 S s
158 -0.320583 3 S s 157 -0.119614 3 S s
161 0.026773 3 S s
Vector 10 Occ=1.000000D+00 E=-6.196608D+00
MO Center= -2.2D+00, 1.7D-01, 5.6D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.706900 2 S py 127 0.378460 2 S py
137 0.059699 2 S py
Vector 11 Occ=1.000000D+00 E=-6.190112D+00
MO Center= -2.2D+00, 1.7D-01, -2.3D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707053 2 S pz 128 0.378568 2 S pz
138 0.059196 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.182710D+00
MO Center= -2.2D+00, 1.7D-01, 1.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707029 2 S px 126 0.378464 2 S px
136 0.060146 2 S px
Vector 13 Occ=1.000000D+00 E=-6.145839D+00
MO Center= 2.2D+00, 1.5D-01, -9.0D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707386 3 S pz 165 0.378399 3 S pz
175 0.058861 3 S pz
Vector 14 Occ=1.000000D+00 E=-6.143830D+00
MO Center= 2.2D+00, 1.5D-01, 8.2D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707211 3 S px 163 0.378177 3 S px
173 0.060480 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141822D+00
MO Center= 2.2D+00, 1.5D-01, 2.9D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707911 3 S py 164 0.377513 3 S py
174 0.059433 3 S py
Vector 16 Occ=1.000000D+00 E=-5.099880D+00
MO Center= 1.6D-02, 1.6D-01, 7.6D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622059 1 Zn s 4 0.315081 1 Zn s
5 -0.146020 1 Zn s 30 0.145887 1 Zn dxx
33 0.145996 1 Zn dyy 35 0.145762 1 Zn dzz
6 0.087488 1 Zn s 48 0.069405 1 Zn dxx
51 0.069111 1 Zn dyy 53 0.069113 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.491292D+00
MO Center= 1.7D-02, 1.6D-01, -6.3D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984764 1 Zn py 19 -0.026559 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.490552D+00
MO Center= 1.7D-02, 1.6D-01, 5.9D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984897 1 Zn pz 20 -0.026607 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.488931D+00
MO Center= 1.7D-02, 1.6D-01, 5.8D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985633 1 Zn px 18 -0.028103 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.707772D-01
MO Center= -2.0D+00, 1.7D-01, 4.9D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714341 2 S s 123 -0.361420 2 S s
125 0.277052 2 S s 122 -0.220542 2 S s
30 0.136440 1 Zn dxx 121 0.102395 2 S s
154 0.063872 2 S dyy 33 -0.061168 1 Zn dyy
35 -0.061457 1 Zn dzz 139 0.056242 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947159D-01
MO Center= 1.8D+00, 1.5D-01, 4.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658239 3 S s 160 -0.341206 3 S s
162 0.296671 3 S s 159 -0.214083 3 S s
30 0.209528 1 Zn dxx 33 -0.101390 1 Zn dyy
124 -0.100765 2 S s 158 0.098786 3 S s
35 -0.098123 1 Zn dzz 188 0.069261 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715689D-01
MO Center= 1.2D-02, 1.6D-01, -7.3D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631388 1 Zn dxz 50 0.221752 1 Zn dxz
141 -0.042665 2 S pz 178 0.034299 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708271D-01
MO Center= 6.0D-03, 1.6D-01, 7.5D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631333 1 Zn dxy 49 0.224344 1 Zn dxy
140 -0.047894 2 S py 43 0.033789 1 Zn dxy
177 0.025421 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689530D-01
MO Center= 1.9D-02, 1.6D-01, -3.0D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884757 1 Zn dyy 35 -0.758522 1 Zn dzz
30 -0.120230 1 Zn dxx 51 0.111256 1 Zn dyy
53 -0.091265 1 Zn dzz 161 0.028219 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688596D-01
MO Center= 1.7D-02, 1.6D-01, -9.2D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658891 1 Zn dyz 52 0.204351 1 Zn dyz
46 0.035394 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641188D-01
MO Center= 1.0D-01, 1.6D-01, 1.3D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872924 1 Zn dxx 35 -0.565852 1 Zn dzz
33 -0.339028 1 Zn dyy 161 -0.197475 3 S s
124 -0.124020 2 S s 48 0.103820 1 Zn dxx
160 0.096385 3 S s 53 -0.084958 1 Zn dzz
139 0.082640 2 S px 159 0.062281 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842269D-01
MO Center= -1.2D+00, 1.6D-01, -5.7D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437673 2 S px 4 -0.337273 1 Zn s
136 0.217272 2 S px 125 -0.193387 2 S s
3 -0.164008 1 Zn s 35 0.162345 1 Zn dzz
33 0.153417 1 Zn dyy 129 -0.150972 2 S px
176 -0.144912 3 S px 162 -0.141893 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616440D-01
MO Center= -2.1D+00, 1.7D-01, -8.7D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631318 2 S py 137 0.304803 2 S py
143 0.249461 2 S py 130 -0.207473 2 S py
31 0.194452 1 Zn dxy 127 -0.109011 2 S py
134 -0.076908 2 S py 152 0.056016 2 S dxy
16 0.036982 1 Zn py 19 0.033699 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461584D-01
MO Center= -2.1D+00, 1.7D-01, -3.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620497 2 S pz 138 0.301332 2 S pz
144 0.259746 2 S pz 131 -0.204764 2 S pz
32 0.169509 1 Zn dxz 128 -0.107766 2 S pz
135 -0.079257 2 S pz 178 0.060571 3 S pz
153 0.053905 2 S dxz 181 0.042893 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.309997D-01
MO Center= 1.1D+00, 1.5D-01, -1.1D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454209 3 S px 139 0.288706 2 S px
173 0.234942 3 S px 179 0.171729 3 S px
166 -0.161508 3 S px 162 0.143732 3 S s
4 0.142024 1 Zn s 136 0.141236 2 S px
161 0.132480 3 S s 15 -0.116256 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900428D-01
MO Center= 2.0D+00, 1.5D-01, -7.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595672 3 S pz 175 0.291745 3 S pz
181 0.285732 3 S pz 32 -0.204506 1 Zn dxz
168 -0.198787 3 S pz 165 -0.105006 3 S pz
141 -0.083426 2 S pz 172 -0.079319 3 S pz
17 0.051730 1 Zn pz 190 -0.048462 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926591D-01
MO Center= 2.0D+00, 1.5D-01, 1.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556163 3 S py 180 0.331253 3 S py
174 0.268431 3 S py 167 -0.187037 3 S py
31 -0.178031 1 Zn dxy 164 -0.099198 3 S py
16 0.083327 1 Zn py 171 -0.083180 3 S py
19 0.073107 1 Zn py 140 -0.050930 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626883D-01
MO Center= -5.3D-02, 1.6D-01, 1.3D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474382 1 Zn s 139 0.322891 2 S px
176 -0.322949 3 S px 7 -0.320205 1 Zn s
30 -0.279270 1 Zn dxx 124 0.227871 2 S s
142 0.227219 2 S px 179 -0.207332 3 S px
161 0.192305 3 S s 173 -0.157981 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108391D-01
MO Center= -2.3D-02, 1.6D-01, 4.9D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585961 1 Zn pz 17 0.392207 1 Zn pz
20 0.329387 1 Zn pz 178 -0.191856 3 S pz
141 -0.178357 2 S pz 144 -0.162263 2 S pz
181 -0.161554 3 S pz 153 0.160604 2 S dxz
190 -0.130410 3 S dxz 175 -0.091174 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106433D-01
MO Center= 9.7D-03, 1.6D-01, -4.9D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587522 1 Zn py 16 0.391327 1 Zn py
19 0.327764 1 Zn py 177 -0.221576 3 S py
180 -0.193278 3 S py 140 -0.177508 2 S py
152 0.169527 2 S dxy 143 -0.167140 2 S py
189 -0.112667 3 S dxy 174 -0.103468 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293559D-01
MO Center= -1.4D+00, 1.6D-01, 1.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.397251 2 S s 7 -1.084371 1 Zn s
8 0.799257 1 Zn s 4 0.599530 1 Zn s
133 0.411356 2 S px 169 0.379297 3 S s
142 0.347200 2 S px 5 0.252406 1 Zn s
24 0.220587 1 Zn px 124 -0.213075 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169974D-01
MO Center= 9.0D-01, 1.5D-01, -2.5D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545832 1 Zn px 169 0.500218 3 S s
8 0.405274 1 Zn s 162 -0.370377 3 S s
24 0.323587 1 Zn px 7 -0.274925 1 Zn s
161 -0.230297 3 S s 4 0.222584 1 Zn s
125 0.221908 2 S s 124 0.217290 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021405D-02
MO Center= -8.2D-01, 1.6D-01, 5.1D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785634 1 Zn py 134 0.514910 2 S py
25 -0.319655 1 Zn py 16 -0.188250 1 Zn py
152 -0.165980 2 S dxy 19 -0.155730 1 Zn py
171 0.150244 3 S py 140 -0.121332 2 S py
55 0.103081 1 Zn dxy 189 0.083234 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.964982D-02
MO Center= -6.2D-01, 1.6D-01, -5.4D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804417 1 Zn pz 135 0.474880 2 S pz
26 -0.339392 1 Zn pz 17 -0.186459 1 Zn pz
172 0.185905 3 S pz 20 -0.154427 1 Zn pz
153 -0.150881 2 S dxz 141 -0.114635 2 S pz
190 0.098603 3 S dxz 178 -0.071502 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240780D-02
MO Center= -1.3D+00, 1.6D-01, -2.8D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675691 2 S px 132 1.467533 2 S s
169 -1.354602 3 S s 24 1.169793 1 Zn px
7 0.568097 1 Zn s 8 -0.513998 1 Zn s
179 0.488360 3 S px 59 -0.402604 1 Zn dzz
170 -0.388738 3 S px 57 -0.345326 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935291D-02
MO Center= 2.4D-01, 1.6D-01, -5.9D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230838 2 S pz 172 -1.005945 3 S pz
144 -0.307679 2 S pz 181 0.285492 3 S pz
29 -0.266920 1 Zn pz 56 0.194679 1 Zn dxz
141 -0.149991 2 S pz 178 0.144381 3 S pz
153 -0.093361 2 S dxz 138 -0.086216 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849746D-02
MO Center= 2.5D-01, 1.6D-01, 1.2D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274762 2 S py 171 -0.937303 3 S py
28 -0.381527 1 Zn py 143 -0.302999 2 S py
180 0.298221 3 S py 55 0.200668 1 Zn dxy
140 -0.149094 2 S py 177 0.147967 3 S py
152 -0.103120 2 S dxy 137 -0.086903 2 S py
Vector 43 Occ=0.000000D+00 E=-5.648065D-02
MO Center= 1.5D+00, 1.5D-01, -6.1D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.286140 2 S s 169 -4.805925 3 S s
24 4.199140 1 Zn px 170 2.531479 3 S px
133 1.767083 2 S px 142 0.798996 2 S px
27 0.558022 1 Zn px 8 -0.396115 1 Zn s
15 0.370635 1 Zn px 125 0.304988 2 S s
Vector 44 Occ=0.000000D+00 E=-4.261303D-02
MO Center= -1.1D-01, 1.6D-01, 2.9D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663962 1 Zn dyz 155 0.363900 2 S dyz
192 0.203355 3 S dyz 52 -0.166801 1 Zn dyz
40 -0.145953 1 Zn dyz 34 -0.115979 1 Zn dyz
149 0.088293 2 S dyz 116 -0.053950 1 Zn gyyyz
118 -0.053995 1 Zn gyzzz 186 0.053658 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208657D-02
MO Center= -1.3D-01, 1.6D-01, 5.9D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854488 1 Zn dyy 59 -0.799161 1 Zn dzz
132 -0.746936 2 S s 169 0.538412 3 S s
24 -0.485424 1 Zn px 133 -0.310193 2 S px
170 -0.255508 3 S px 156 -0.186603 2 S dzz
154 0.175473 2 S dyy 27 -0.101550 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475251D-02
MO Center= -6.3D-01, 1.6D-01, -1.8D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.404907 1 Zn s 8 -3.547408 1 Zn s
169 1.850227 3 S s 54 -1.608554 1 Zn dxx
59 -1.144633 1 Zn dzz 57 -1.120931 1 Zn dyy
133 -0.976900 2 S px 132 0.921271 2 S s
142 0.735451 2 S px 179 -0.724278 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138356D-02
MO Center= 6.0D-01, 1.6D-01, -3.7D-08, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.399767 3 S s 27 2.327277 1 Zn px
132 2.111750 2 S s 7 -1.263721 1 Zn s
125 -1.038187 2 S s 162 0.716159 3 S s
170 -0.687778 3 S px 8 0.669877 1 Zn s
54 0.435069 1 Zn dxx 179 0.356216 3 S px
Vector 48 Occ=0.000000D+00 E=-2.002057D-02
MO Center= 2.4D-01, 1.6D-01, 2.6D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961684 3 S pz 29 -1.630284 1 Zn pz
135 1.557339 2 S pz 181 -0.642249 3 S pz
26 -0.515196 1 Zn pz 144 -0.305246 2 S pz
56 0.206449 1 Zn dxz 153 -0.165835 2 S dxz
178 -0.126854 3 S pz 141 -0.096659 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894524D-02
MO Center= 3.7D-01, 1.5D-01, -2.1D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054930 3 S py 28 -1.610343 1 Zn py
134 1.449262 2 S py 180 -0.741088 3 S py
25 -0.501746 1 Zn py 55 0.278973 1 Zn dxy
143 -0.236930 2 S py 152 -0.185733 2 S dxy
177 -0.143164 3 S py 174 -0.092532 3 S py
Vector 50 Occ=0.000000D+00 E=-1.937972D-03
MO Center= 6.0D-02, 1.6D-01, 9.5D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.260111 1 Zn dxy 143 0.850126 2 S py
180 -0.796978 3 S py 134 -0.586723 2 S py
152 -0.481061 2 S dxy 189 -0.323823 3 S dxy
25 0.260592 1 Zn py 31 -0.196407 1 Zn dxy
28 0.175659 1 Zn py 146 -0.154592 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.619316D-03
MO Center= 4.3D-02, 1.6D-01, -9.3D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267770 1 Zn dxz 144 0.846802 2 S pz
181 -0.814811 3 S pz 135 -0.490166 2 S pz
153 -0.457038 2 S dxz 190 -0.368474 3 S dxz
32 -0.195702 1 Zn dxz 147 -0.149480 2 S dxz
29 0.136914 1 Zn pz 26 0.134167 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163683D-02
MO Center= -8.6D-02, 1.6D-01, 5.1D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.407960 1 Zn s 169 -9.895855 3 S s
132 -7.166341 2 S s 170 3.923798 3 S px
133 -3.794775 2 S px 8 -1.682775 1 Zn s
24 1.069765 1 Zn px 57 -1.007389 1 Zn dyy
59 -0.987949 1 Zn dzz 179 0.687788 3 S px
Vector 53 Occ=0.000000D+00 E= 3.517313D-02
MO Center= 3.1D-01, 1.6D-01, 1.9D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.332186 2 S s 24 5.118173 1 Zn px
7 -4.068971 1 Zn s 169 -3.869894 3 S s
142 1.872169 2 S px 179 1.699134 3 S px
27 1.463165 1 Zn px 125 1.094935 2 S s
170 -1.066370 3 S px 15 0.987754 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674738D-02
MO Center= 1.6D-02, 1.5D-01, -1.9D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677936 1 Zn py 16 -0.911379 1 Zn py
171 -0.753917 3 S py 19 -0.742715 1 Zn py
134 -0.665550 2 S py 28 -0.614421 1 Zn py
13 -0.304386 1 Zn py 88 0.278234 1 Zn fyzz
86 0.275598 1 Zn fyyy 81 0.236055 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.821356D-02
MO Center= 2.4D-02, 1.6D-01, 1.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684478 1 Zn pz 17 -0.910113 1 Zn pz
20 -0.741637 1 Zn pz 172 -0.741730 3 S pz
135 -0.689455 2 S pz 29 -0.603876 1 Zn pz
14 -0.304253 1 Zn pz 89 0.278257 1 Zn fzzz
87 0.275688 1 Zn fyyz 82 0.235578 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.411574D-02
MO Center= -1.7D+00, 1.7D-01, 1.6D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.282639 1 Zn px 132 14.271659 2 S s
169 -14.283409 3 S s 133 5.593615 2 S px
170 4.268082 3 S px 7 2.174193 1 Zn s
162 -1.328519 3 S s 179 1.243316 3 S px
59 -1.036154 1 Zn dzz 57 -1.001139 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864411D-02
MO Center= 1.8D+00, 1.5D-01, -2.0D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.979948 3 S s 24 6.792794 1 Zn px
132 5.718710 2 S s 170 3.890786 3 S px
7 -2.997536 1 Zn s 162 2.446255 3 S s
125 2.350076 2 S s 57 2.280357 1 Zn dyy
59 2.283981 1 Zn dzz 142 2.104130 2 S px
Vector 58 Occ=0.000000D+00 E= 1.342948D-01
MO Center= -1.6D+00, 1.7D-01, -2.1D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451775 2 S dyz 58 -0.495889 1 Zn dyz
192 -0.438935 3 S dyz 149 0.332737 2 S dyz
84 -0.126802 1 Zn fxyz 186 -0.093436 3 S dyz
52 0.039713 1 Zn dyz 40 0.036355 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.349010D-01
MO Center= -1.7D+00, 1.7D-01, 5.8D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744909 2 S dyy 156 -0.708243 2 S dzz
7 0.539594 1 Zn s 57 -0.418051 1 Zn dyy
142 -0.255044 2 S px 169 -0.243936 3 S s
162 -0.234452 3 S s 193 0.228052 3 S dzz
179 0.220528 3 S px 4 -0.201150 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587663D-01
MO Center= -1.8D+00, 1.6D-01, -5.2D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758418 2 S py 134 -2.450054 2 S py
140 -0.815891 2 S py 180 -0.811278 3 S py
28 0.482634 1 Zn py 171 0.394596 3 S py
152 -0.391164 2 S dxy 177 0.332538 3 S py
49 0.147850 1 Zn dxy 25 0.132275 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619175D-01
MO Center= -1.4D+00, 1.6D-01, 5.0D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.640937 2 S pz 135 -2.269081 2 S pz
181 -1.201378 3 S pz 141 -0.791495 2 S pz
172 0.758340 3 S pz 178 0.421268 3 S pz
29 0.356392 1 Zn pz 153 -0.332991 2 S dxz
50 0.149464 1 Zn dxz 138 -0.124698 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755333D-01
MO Center= -4.4D-01, 1.6D-01, 3.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.616565 1 Zn s 54 -7.933452 1 Zn dxx
57 -3.917860 1 Zn dyy 59 -3.902333 1 Zn dzz
142 3.704639 2 S px 179 -3.157253 3 S px
8 -3.042835 1 Zn s 162 3.045950 3 S s
125 2.575112 2 S s 132 2.390156 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924550D-01
MO Center= 1.3D+00, 1.5D-01, -8.8D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575946 3 S pz 172 2.409003 3 S pz
135 1.282264 2 S pz 144 -1.011575 2 S pz
29 -0.852293 1 Zn pz 178 0.729975 3 S pz
190 -0.634389 3 S dxz 153 0.593810 2 S dxz
141 0.275393 2 S pz 56 0.219309 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.989015D-01
MO Center= 1.6D+00, 1.5D-01, 5.3D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730429 3 S py 171 -2.443648 3 S py
134 -0.935808 2 S py 177 -0.797591 3 S py
28 0.779682 1 Zn py 189 0.616268 3 S dxy
152 -0.589614 2 S dxy 143 0.573894 2 S py
55 -0.370864 1 Zn dxy 25 0.183170 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234354D-01
MO Center= 1.7D+00, 1.5D-01, 1.0D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483561 3 S dyz 58 -0.664694 1 Zn dyz
155 0.409351 2 S dyz 186 0.328667 3 S dyz
149 0.101269 2 S dyz 84 0.092708 1 Zn fxyz
52 0.071546 1 Zn dyz 40 0.049247 1 Zn dyz
109 0.025736 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274286D-01
MO Center= 1.8D+00, 1.5D-01, 1.4D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.220951 3 S s 7 -0.938340 1 Zn s
24 -0.937410 1 Zn px 193 -0.755709 3 S dzz
191 0.723184 3 S dyy 132 -0.643682 2 S s
59 0.564482 1 Zn dzz 179 -0.508933 3 S px
142 -0.309346 2 S px 156 -0.195815 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400816D-01
MO Center= 4.3D-01, 1.6D-01, 1.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.585654 1 Zn px 169 -14.290248 3 S s
132 12.263429 2 S s 179 4.266998 3 S px
142 3.501854 2 S px 162 -1.851748 3 S s
27 1.677796 1 Zn px 170 1.573626 3 S px
133 1.307791 2 S px 54 0.998827 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.573068D-01
MO Center= -1.7D-01, 1.6D-01, -2.7D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683755 2 S pz 181 1.448459 3 S pz
172 -1.256127 3 S pz 135 -1.247778 2 S pz
153 0.987902 2 S dxz 190 -0.764047 3 S dxz
56 0.484589 1 Zn dxz 17 -0.479513 1 Zn pz
29 0.475266 1 Zn pz 178 -0.455979 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574864D-01
MO Center= -2.5D-01, 1.6D-01, 2.2D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.771005 2 S py 180 1.376636 3 S py
134 -1.264103 2 S py 171 -1.260717 3 S py
152 1.029321 2 S dxy 55 0.774916 1 Zn dxy
189 -0.677748 3 S dxy 177 -0.487603 3 S py
28 0.482797 1 Zn py 16 -0.465233 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796559D-01
MO Center= -4.6D-01, 1.6D-01, -6.8D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.194392 1 Zn s 169 -9.693084 3 S s
125 4.893158 2 S s 24 4.836025 1 Zn px
132 -3.932566 2 S s 170 3.928750 3 S px
57 -2.593046 1 Zn dyy 59 -2.589707 1 Zn dzz
124 -1.660823 2 S s 133 -1.575213 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025151D-01
MO Center= 5.0D-01, 1.6D-01, -1.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.358447 1 Zn px 132 9.020970 2 S s
7 -8.269236 1 Zn s 162 -6.233117 3 S s
125 5.059390 2 S s 133 3.212200 2 S px
169 -2.205493 3 S s 161 1.958811 3 S s
188 1.600189 3 S dxx 57 1.314567 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679708D-01
MO Center= 3.5D-01, 1.6D-01, 8.6D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684619 1 Zn dxz 181 -1.785089 3 S pz
144 1.515219 2 S pz 50 -1.230344 1 Zn dxz
190 1.082528 3 S dxz 153 0.839252 2 S dxz
172 0.597085 3 S pz 32 0.564335 1 Zn dxz
135 -0.453511 2 S pz 38 -0.335475 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711910D-01
MO Center= 5.5D-01, 1.5D-01, -7.8D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624298 1 Zn dxy 180 -1.804501 3 S py
143 1.433416 2 S py 49 -1.250183 1 Zn dxy
189 1.148116 3 S dxy 152 0.746603 2 S dxy
171 0.616109 3 S py 31 0.577289 1 Zn dxy
134 -0.411308 2 S py 37 -0.336568 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.900998D-01
MO Center= -1.5D-01, 1.6D-01, -3.3D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.504189 1 Zn dxx 4 2.559376 1 Zn s
5 2.405481 1 Zn s 169 -2.128611 3 S s
132 -1.789151 2 S s 57 1.670636 1 Zn dyy
59 1.648529 1 Zn dzz 133 -1.258460 2 S px
170 1.237422 3 S px 162 -0.999370 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019508D-01
MO Center= 1.6D-02, 1.6D-01, -1.8D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709823 1 Zn dyz 58 -1.548054 1 Zn dyz
34 -1.363289 1 Zn dyz 40 0.659048 1 Zn dyz
109 0.275760 1 Zn gxxyz 116 0.275373 1 Zn gyyyz
118 0.275000 1 Zn gyzzz 46 -0.218604 1 Zn dyz
103 0.025126 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.020864D-01
MO Center= 1.6D-02, 1.6D-01, 5.5D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.369882 1 Zn dyy 53 -1.339511 1 Zn dzz
57 -0.811628 1 Zn dyy 59 0.736567 1 Zn dzz
35 0.697713 1 Zn dzz 33 -0.665204 1 Zn dyy
41 -0.338508 1 Zn dzz 39 0.320350 1 Zn dyy
162 -0.188725 3 S s 125 -0.145678 2 S s
Vector 77 Occ=0.000000D+00 E= 5.385770D-01
MO Center= -9.0D-01, 1.6D-01, 9.3D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.244883 2 S s 162 11.291910 3 S s
54 -8.291647 1 Zn dxx 4 6.056926 1 Zn s
142 4.884548 2 S px 5 4.619087 1 Zn s
179 -2.960739 3 S px 124 -2.920184 2 S s
59 2.148156 1 Zn dzz 57 2.126192 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.609012D-01
MO Center= 9.3D-01, 1.5D-01, 2.5D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.821222 3 S s 179 -3.770623 3 S px
4 3.617850 1 Zn s 5 3.368212 1 Zn s
7 -2.900301 1 Zn s 15 -2.866655 1 Zn px
57 2.275561 1 Zn dyy 59 2.275942 1 Zn dzz
18 -2.213824 1 Zn px 125 -2.219655 2 S s
Vector 79 Occ=0.000000D+00 E= 6.066754D-01
MO Center= 9.3D-02, 1.6D-01, -7.5D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792028 1 Zn dxy 31 -1.293839 1 Zn dxy
55 -1.229070 1 Zn dxy 189 0.801098 3 S dxy
152 0.650126 2 S dxy 37 0.623624 1 Zn dxy
111 0.261386 1 Zn gxyyy 113 0.260858 1 Zn gxyzz
106 0.250458 1 Zn gxxxy 171 0.230358 3 S py
Vector 80 Occ=0.000000D+00 E= 6.085905D-01
MO Center= 6.5D-02, 1.6D-01, 7.1D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.802765 1 Zn dxz 32 -1.297180 1 Zn dxz
56 -1.249941 1 Zn dxz 190 0.772395 3 S dxz
153 0.658586 2 S dxz 38 0.624576 1 Zn dxz
112 0.262390 1 Zn gxyyz 114 0.261856 1 Zn gxzzz
107 0.251571 1 Zn gxxxz 172 0.232955 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.250153D-01
MO Center= 2.1D-01, 1.6D-01, 1.9D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.549114 1 Zn s 54 -12.455009 1 Zn dxx
162 9.324482 3 S s 5 -8.198266 1 Zn s
57 -7.581694 1 Zn dyy 59 -7.586268 1 Zn dzz
125 6.947814 2 S s 4 -6.381235 1 Zn s
179 -3.476915 3 S px 3 -3.277539 1 Zn s
Vector 82 Occ=0.000000D+00 E= 7.512782D-01
MO Center= 1.7D-02, 1.6D-01, 3.8D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.567368 1 Zn fxxy 16 1.552668 1 Zn py
25 -1.391339 1 Zn py 86 -1.386676 1 Zn fyyy
88 -1.382426 1 Zn fyzz 19 0.972465 1 Zn py
13 0.877998 1 Zn py 171 0.384470 3 S py
134 0.363265 2 S py 22 -0.353391 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.552636D-01
MO Center= 1.6D-02, 1.6D-01, -3.6D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.567774 1 Zn fxxz 17 1.551936 1 Zn pz
26 -1.388330 1 Zn pz 87 -1.388339 1 Zn fyyz
89 -1.383462 1 Zn fzzz 20 0.971539 1 Zn pz
14 0.877596 1 Zn pz 172 0.382382 3 S pz
135 0.363010 2 S pz 23 -0.353339 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.113639D-01
MO Center= 7.8D-02, 1.6D-01, 3.7D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.527184 1 Zn px 169 -7.128502 3 S s
132 6.268252 2 S s 170 2.191005 3 S px
15 -1.991709 1 Zn px 133 1.864817 2 S px
80 1.706025 1 Zn fxxx 83 1.675372 1 Zn fxyy
85 1.669206 1 Zn fxzz 125 1.618486 2 S s
Vector 85 Occ=0.000000D+00 E= 9.794460D-01
MO Center= 2.4D-02, 1.6D-01, 3.8D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.884034 1 Zn s 5 4.323765 1 Zn s
54 3.459116 1 Zn dxx 132 -2.853510 2 S s
7 2.710357 1 Zn s 48 -2.474559 1 Zn dxx
125 2.479417 2 S s 162 2.437459 3 S s
169 -2.148662 3 S s 57 1.856410 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.264574D+00
MO Center= -4.8D-01, 1.6D-01, -4.7D-10, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.717990 2 S s 162 -6.476572 3 S s
24 3.153428 1 Zn px 151 -3.085348 2 S dxx
154 -3.053087 2 S dyy 156 -3.045574 2 S dzz
191 2.290578 3 S dyy 193 2.295118 3 S dzz
188 2.222834 3 S dxx 123 -1.220859 2 S s
Vector 87 Occ=0.000000D+00 E= 1.341276D+00
MO Center= -7.9D-01, 1.6D-01, -2.8D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.377730 2 S py 143 -1.315200 2 S py
81 1.290529 1 Zn fxxy 137 -1.238229 2 S py
134 0.882681 2 S py 180 -0.715383 3 S py
177 0.608910 3 S py 174 -0.584770 3 S py
171 0.554665 3 S py 86 -0.511326 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.345788D+00
MO Center= -5.2D-01, 1.6D-01, 3.1D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.329280 1 Zn fxxz 141 1.260204 2 S pz
144 -1.221974 2 S pz 138 -1.138023 2 S pz
135 0.834082 2 S pz 181 -0.836260 3 S pz
178 0.754350 3 S pz 175 -0.709060 3 S pz
172 0.622896 3 S pz 87 -0.546341 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.376340D+00
MO Center= 1.6D-02, 1.6D-01, 5.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.951178 1 Zn fxyz 74 -0.273821 1 Zn fxyz
149 0.243219 2 S dyz 186 -0.228709 3 S dyz
64 0.108672 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.376385D+00
MO Center= 1.6D-02, 1.6D-01, -2.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.987340 1 Zn fxyy 85 -1.963264 1 Zn fxzz
125 0.211213 2 S s 162 0.201579 3 S s
73 -0.137259 1 Zn fxyy 7 0.136301 1 Zn s
75 0.136496 1 Zn fxzz 150 -0.131210 2 S dzz
185 -0.121778 3 S dyy 54 -0.117625 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 1.384838D+00
MO Center= 1.7D-02, 1.6D-01, -1.7D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.458472 1 Zn fyzz 86 -0.822046 1 Zn fyyy
78 -0.166113 1 Zn fyzz 19 0.074291 1 Zn py
16 -0.069112 1 Zn py 68 0.067878 1 Zn fyzz
76 0.055289 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.384840D+00
MO Center= 1.7D-02, 1.6D-01, -1.6D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.447801 1 Zn fyyz 89 -0.832661 1 Zn fzzz
77 -0.167363 1 Zn fyyz 20 0.077666 1 Zn pz
67 0.067596 1 Zn fyyz 17 -0.064521 1 Zn pz
79 0.054036 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.432421D+00
MO Center= 4.7D-01, 1.6D-01, -2.2D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.222735 3 S s 125 12.032750 2 S s
7 6.902886 1 Zn s 54 -6.464976 1 Zn dxx
188 -4.011332 3 S dxx 191 -3.449206 3 S dyy
193 -3.456796 3 S dzz 151 -3.287899 2 S dxx
132 -2.830544 2 S s 154 -2.803767 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.442860D+00
MO Center= 1.8D-01, 1.6D-01, -7.5D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.453454 3 S pz 141 1.353246 2 S pz
175 1.304052 3 S pz 181 1.215406 3 S pz
138 -1.181255 2 S pz 144 -1.073844 2 S pz
172 -0.668506 3 S pz 135 0.564790 2 S pz
82 -0.423449 1 Zn fxxz 50 0.419676 1 Zn dxz
Vector 95 Occ=0.000000D+00 E= 1.445997D+00
MO Center= 2.5D-01, 1.6D-01, 6.3D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.422858 3 S py 140 -1.291790 2 S py
174 -1.295948 3 S py 180 -1.207450 3 S py
137 1.118361 2 S py 143 1.014052 2 S py
171 0.669562 3 S py 81 0.661459 1 Zn fxxy
134 -0.525614 2 S py 49 -0.397890 1 Zn dxy
Vector 96 Occ=0.000000D+00 E= 1.550152D+00
MO Center= -2.8D-01, 1.6D-01, -3.5D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.156832 1 Zn s 5 2.393502 1 Zn s
169 2.232295 3 S s 7 -2.106203 1 Zn s
24 -1.955471 1 Zn px 132 -1.763995 2 S s
54 1.661808 1 Zn dxx 142 -1.561708 2 S px
57 1.551381 1 Zn dyy 59 1.552627 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597702D+00
MO Center= 1.3D-01, 1.6D-01, 2.1D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.438940 1 Zn s 5 11.216624 1 Zn s
7 -9.442700 1 Zn s 54 8.784977 1 Zn dxx
57 7.416886 1 Zn dyy 59 7.416427 1 Zn dzz
3 6.974052 1 Zn s 48 5.966564 1 Zn dxx
51 5.176135 1 Zn dyy 53 5.173630 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.600667D+00
MO Center= 3.4D-01, 1.6D-01, -8.1D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.756089 1 Zn fxxz 178 -1.251515 3 S pz
175 1.020980 3 S pz 181 0.995896 3 S pz
141 -0.917596 2 S pz 144 0.771108 2 S pz
138 0.737167 2 S pz 172 -0.651495 3 S pz
135 -0.521833 2 S pz 89 -0.511069 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.602186D+00
MO Center= 5.3D-01, 1.6D-01, -3.6D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.711672 1 Zn fxxy 177 -1.344961 3 S py
174 1.110347 3 S py 180 1.067848 3 S py
140 -0.840736 2 S py 143 0.716705 2 S py
171 -0.692468 3 S py 137 0.670232 2 S py
88 -0.497749 1 Zn fyzz 86 -0.492413 1 Zn fyyy
Vector 100 Occ=0.000000D+00 E= 1.832278D+00
MO Center= -1.5D+00, 1.6D-01, -4.2D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.963644 1 Zn dxx 48 1.761302 1 Zn dxx
162 -1.628660 3 S s 139 -1.336921 2 S px
125 -1.288375 2 S s 4 1.280321 1 Zn s
176 1.210053 3 S px 3 0.913079 1 Zn s
148 0.864335 2 S dyy 169 -0.816591 3 S s
Vector 101 Occ=0.000000D+00 E= 1.834871D+00
MO Center= -2.2D+00, 1.7D-01, -2.0D-11, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.901457 2 S dyz 155 -1.221572 2 S dyz
84 -0.588557 1 Zn fxyz 58 0.147095 1 Zn dyz
186 -0.042588 3 S dyz
Vector 102 Occ=0.000000D+00 E= 1.839269D+00
MO Center= -9.7D-01, 1.6D-01, 4.3D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.421319 1 Zn dxx 48 2.298325 1 Zn dxx
162 -1.975842 3 S s 139 -1.749553 2 S px
176 1.597660 3 S px 4 1.533823 1 Zn s
125 -1.511147 2 S s 3 1.129971 1 Zn s
169 -1.025183 3 S s 136 0.911801 2 S px
Vector 103 Occ=0.000000D+00 E= 1.902609D+00
MO Center= 2.2D+00, 1.5D-01, 1.1D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.907018 3 S dyz 192 -1.217899 3 S dyz
84 0.530678 1 Zn fxyz 58 0.151298 1 Zn dyz
149 0.073562 2 S dyz 155 -0.055493 2 S dyz
Vector 104 Occ=0.000000D+00 E= 1.904230D+00
MO Center= 2.2D+00, 1.5D-01, -2.8D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.958375 3 S dzz 185 0.945570 3 S dyy
191 -0.608816 3 S dyy 193 0.607506 3 S dzz
83 0.369968 1 Zn fxyy 24 0.238599 1 Zn px
169 -0.234733 3 S s 85 -0.160059 1 Zn fxzz
132 0.149526 2 S s 139 -0.103944 2 S px
Vector 105 Occ=0.000000D+00 E= 1.961892D+00
MO Center= 4.0D-01, 1.6D-01, -2.6D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.041671 1 Zn px 169 -3.946440 3 S s
132 3.882327 2 S s 125 2.164511 2 S s
85 2.141518 1 Zn fxzz 83 2.118337 1 Zn fxyy
176 -1.842924 3 S px 15 -1.375527 1 Zn px
18 -1.030959 1 Zn px 188 1.002479 3 S dxx
Vector 106 Occ=0.000000D+00 E= 2.001058D+00
MO Center= -1.9D+00, 1.7D-01, 9.5D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.837042 2 S dxy 152 -1.578161 2 S dxy
81 0.900103 1 Zn fxxy 55 -0.456620 1 Zn dxy
49 -0.393026 1 Zn dxy 86 -0.366863 1 Zn fyyy
88 -0.367796 1 Zn fyzz 37 -0.357684 1 Zn dxy
31 0.345803 1 Zn dxy 143 -0.310537 2 S py
Vector 107 Occ=0.000000D+00 E= 2.010504D+00
MO Center= -1.9D+00, 1.7D-01, -9.4D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.820561 2 S dxz 153 -1.559814 2 S dxz
82 0.923279 1 Zn fxxz 56 -0.425426 1 Zn dxz
87 -0.376667 1 Zn fyyz 89 -0.377551 1 Zn fzzz
50 -0.362409 1 Zn dxz 38 -0.327619 1 Zn dxz
32 0.317918 1 Zn dxz 144 -0.291720 2 S pz
Vector 108 Occ=0.000000D+00 E= 2.055690D+00
MO Center= 1.8D+00, 1.5D-01, -4.1D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.842525 3 S dxz 190 -1.641269 3 S dxz
38 -0.948884 1 Zn dxz 32 0.864857 1 Zn dxz
50 -0.864707 1 Zn dxz 82 -0.595466 1 Zn fxxz
56 -0.503015 1 Zn dxz 153 -0.417492 2 S dxz
147 0.413471 2 S dxz 181 0.387922 3 S pz
Vector 109 Occ=0.000000D+00 E= 2.060847D+00
MO Center= 1.9D+00, 1.5D-01, 3.5D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.853053 3 S dxy 189 -1.646868 3 S dxy
37 -0.993387 1 Zn dxy 31 0.900476 1 Zn dxy
49 -0.880960 1 Zn dxy 81 -0.628267 1 Zn fxxy
55 -0.460739 1 Zn dxy 180 0.369074 3 S py
111 -0.354709 1 Zn gxyyy 113 -0.354884 1 Zn gxyzz
Vector 110 Occ=0.000000D+00 E= 2.085245D+00
MO Center= 1.7D-02, 1.6D-01, -2.6D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.677759 1 Zn dyz 34 -3.923597 1 Zn dyz
52 2.359019 1 Zn dyz 109 1.509266 1 Zn gxxyz
116 1.508137 1 Zn gyyyz 118 1.509628 1 Zn gyzzz
46 -1.369721 1 Zn dyz 58 -0.786528 1 Zn dyz
94 0.212953 1 Zn gxxyz 101 0.213384 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.085279D+00
MO Center= 1.7D-02, 1.6D-01, 2.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.351109 1 Zn dyy 41 -2.326520 1 Zn dzz
33 -1.969305 1 Zn dyy 35 1.954198 1 Zn dzz
51 1.177091 1 Zn dyy 53 -1.181957 1 Zn dzz
115 0.759264 1 Zn gyyyy 108 0.753576 1 Zn gxxyy
110 -0.755645 1 Zn gxxzz 119 -0.749568 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.161317D+00
MO Center= 6.3D-02, 1.6D-01, -2.0D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.790210 1 Zn dxy 31 -4.064265 1 Zn dxy
49 2.726149 1 Zn dxy 111 1.533666 1 Zn gxyyy
113 1.535447 1 Zn gxyzz 106 1.524150 1 Zn gxxxy
43 -1.405978 1 Zn dxy 55 -1.359378 1 Zn dxy
183 0.318164 3 S dxy 180 0.313337 3 S py
Vector 113 Occ=0.000000D+00 E= 2.164345D+00
MO Center= 5.3D-02, 1.6D-01, 2.0D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.800069 1 Zn dxz 32 -4.073747 1 Zn dxz
50 2.736070 1 Zn dxz 112 1.535752 1 Zn gxyyz
114 1.537541 1 Zn gxzzz 107 1.526013 1 Zn gxxxz
44 -1.408715 1 Zn dxz 56 -1.354440 1 Zn dxz
181 0.308459 3 S pz 144 -0.295887 2 S pz
Vector 114 Occ=0.000000D+00 E= 2.215164D+00
MO Center= -2.6D-01, 1.6D-01, -2.4D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.660883 1 Zn dxx 4 -3.715852 1 Zn s
5 -3.275924 1 Zn s 139 -2.512763 2 S px
125 -2.394232 2 S s 176 2.283553 3 S px
162 -2.156086 3 S s 36 2.097421 1 Zn dxx
35 1.827258 1 Zn dzz 33 1.803881 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.309352D+00
MO Center= 1.5D-01, 1.6D-01, -6.5D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.323649 1 Zn px 162 -2.287697 3 S s
125 1.915920 2 S s 18 1.777194 1 Zn px
83 -1.780289 1 Zn fxyy 85 -1.781791 1 Zn fxzz
176 1.755864 3 S px 188 -1.366581 3 S dxx
124 -1.108346 2 S s 139 1.103285 2 S px
Vector 116 Occ=0.000000D+00 E= 2.472083D+00
MO Center= 2.0D-01, 1.6D-01, -4.3D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.539628 3 S s 125 3.953018 2 S s
54 -3.879096 1 Zn dxx 36 2.446293 1 Zn dxx
7 -2.266840 1 Zn s 30 -2.261676 1 Zn dxx
169 1.818916 3 S s 161 -1.574479 3 S s
179 -1.428355 3 S px 132 1.392969 2 S s
Vector 117 Occ=0.000000D+00 E= 3.564324D+00
MO Center= -8.6D-01, 1.6D-01, -4.5D-13, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.854832 2 S s 124 6.209133 2 S s
161 -4.017296 3 S s 162 -3.432558 3 S s
151 -3.038453 2 S dxx 154 -2.982826 2 S dyy
156 -2.980918 2 S dzz 123 -2.566030 2 S s
145 -2.312497 2 S dxx 148 -2.307032 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.687230D+00
MO Center= 7.8D-01, 1.5D-01, -1.2D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.380368 3 S s 125 7.205281 2 S s
161 5.993397 3 S s 7 5.655348 1 Zn s
124 4.026204 2 S s 54 -3.879747 1 Zn dxx
188 -3.609666 3 S dxx 191 -3.422531 3 S dyy
193 -3.424076 3 S dzz 160 -2.727887 3 S s
Vector 119 Occ=0.000000D+00 E= 3.737214D+00
MO Center= 1.7D-02, 1.6D-01, 2.1D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.464715 1 Zn fxxy 76 1.413003 1 Zn fyyy
78 1.408029 1 Zn fyzz 13 -1.218123 1 Zn py
86 -0.937381 1 Zn fyyy 88 -0.935530 1 Zn fyzz
81 -0.924303 1 Zn fxxy 16 0.544119 1 Zn py
25 -0.510056 1 Zn py 22 -0.398511 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.740222D+00
MO Center= 1.7D-02, 1.6D-01, -1.9D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.464899 1 Zn fxxz 77 1.414289 1 Zn fyyz
79 1.409319 1 Zn fzzz 14 -1.216529 1 Zn pz
87 -0.939043 1 Zn fyyz 89 -0.937183 1 Zn fzzz
82 -0.925869 1 Zn fxxz 17 0.544985 1 Zn pz
26 -0.509985 1 Zn pz 23 -0.397470 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940151D+00
MO Center= 8.0D-02, 1.6D-01, 1.3D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.355652 1 Zn px 162 -1.791387 3 S s
132 1.733002 2 S s 161 -1.671253 3 S s
169 -1.600158 3 S s 73 -1.518110 1 Zn fxyy
75 -1.509750 1 Zn fxzz 70 -1.241747 1 Zn fxxx
12 1.180022 1 Zn px 124 1.122932 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192995D+00
MO Center= 1.0D-02, 1.6D-01, -4.7D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.478064 1 Zn s 3 14.642581 1 Zn s
48 11.370462 1 Zn dxx 51 11.010241 1 Zn dyy
53 11.009934 1 Zn dzz 6 -10.601179 1 Zn s
5 9.306912 1 Zn s 7 -6.328311 1 Zn s
54 6.212665 1 Zn dxx 57 6.139879 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665596D+00
MO Center= 1.7D-02, 1.6D-01, 1.9D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.833835 1 Zn fyzz 88 -1.563121 1 Zn fyzz
76 -0.946299 1 Zn fyyy 86 0.526870 1 Zn fyyy
68 0.158665 1 Zn fyzz 66 -0.052998 1 Zn fyyy
19 -0.038937 1 Zn py 16 0.034699 1 Zn py
Vector 124 Occ=0.000000D+00 E= 4.665596D+00
MO Center= 1.7D-02, 1.6D-01, 2.0D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.837000 1 Zn fyyz 87 -1.565289 1 Zn fyyz
79 -0.943135 1 Zn fzzz 89 0.524703 1 Zn fzzz
67 0.158735 1 Zn fyyz 69 -0.052928 1 Zn fzzz
20 -0.038599 1 Zn pz 17 0.034124 1 Zn pz
74 0.025697 1 Zn fxyz
Vector 125 Occ=0.000000D+00 E= 4.675130D+00
MO Center= 1.7D-02, 1.6D-01, 9.0D-12, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635174 1 Zn fxyz 84 -2.584048 1 Zn fxyz
64 0.259968 1 Zn fxyz 192 0.083348 3 S dyz
155 -0.073684 2 S dyz 186 -0.044336 3 S dyz
149 0.040447 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675140D+00
MO Center= 1.7D-02, 1.6D-01, 2.4D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.318857 1 Zn fxyy 75 -2.316297 1 Zn fxzz
83 -1.294803 1 Zn fxyy 85 1.289256 1 Zn fxzz
63 0.129918 1 Zn fxyy 65 -0.130050 1 Zn fxzz
191 0.042963 3 S dyy 193 -0.040451 3 S dzz
154 -0.038491 2 S dyy 156 0.035193 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790832D+00
MO Center= 1.9D-02, 1.6D-01, -6.3D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.969049 1 Zn fxxy 81 -1.802852 1 Zn fxxy
78 -0.773024 1 Zn fyzz 76 -0.757075 1 Zn fyyy
88 0.563237 1 Zn fyzz 86 0.554351 1 Zn fyyy
189 -0.280150 3 S dxy 152 0.254664 2 S dxy
61 0.169556 1 Zn fxxy 177 0.142139 3 S py
Vector 128 Occ=0.000000D+00 E= 4.792648D+00
MO Center= 1.9D-02, 1.6D-01, 6.3D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.968579 1 Zn fxxz 82 -1.803123 1 Zn fxxz
79 -0.765518 1 Zn fzzz 77 -0.749841 1 Zn fyyz
89 0.559238 1 Zn fzzz 87 0.550506 1 Zn fyyz
190 -0.279729 3 S dxz 153 0.255152 2 S dxz
62 0.169730 1 Zn fxxz 178 0.141710 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092062D+00
MO Center= 1.7D-02, 1.6D-01, -5.7D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.978640 1 Zn fxyy 85 1.984921 1 Zn fxzz
75 -1.717312 1 Zn fxzz 73 -1.706974 1 Zn fxyy
70 1.469447 1 Zn fxxx 15 -1.189802 1 Zn px
24 1.181968 1 Zn px 162 1.079148 3 S s
169 -1.082361 3 S s 132 0.909603 2 S s
Vector 130 Occ=0.000000D+00 E= 5.993265D+00
MO Center= 1.7D-02, 1.6D-01, -2.2D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.290352 1 Zn dyz 40 -3.932915 1 Zn dyz
109 -3.378882 1 Zn gxxyz 116 -3.392419 1 Zn gyyyz
118 -3.388832 1 Zn gyzzz 46 1.671893 1 Zn dyz
52 -1.348252 1 Zn dyz 58 0.400156 1 Zn dyz
94 -0.064855 1 Zn gxxyz 103 -0.062954 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.993272D+00
MO Center= 1.7D-02, 1.6D-01, -2.0D-13, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.652691 1 Zn dyy 35 -2.637624 1 Zn dzz
39 -1.979678 1 Zn dyy 41 1.953214 1 Zn dzz
115 -1.705954 1 Zn gyyyy 108 -1.693440 1 Zn gxxyy
110 1.685394 1 Zn gxxzz 119 1.684642 1 Zn gzzzz
45 0.844248 1 Zn dyy 47 -0.827632 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051438D+00
MO Center= 1.6D-02, 1.6D-01, -2.7D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519764 1 Zn dxy 37 -4.161485 1 Zn dxy
111 -3.508757 1 Zn gxyyy 113 -3.505260 1 Zn gxyzz
106 -3.414694 1 Zn gxxxy 43 1.752980 1 Zn dxy
49 -1.620074 1 Zn dxy 55 0.663164 1 Zn dxy
180 -0.110770 3 S py 143 0.108560 2 S py
Vector 133 Occ=0.000000D+00 E= 6.053527D+00
MO Center= 1.6D-02, 1.6D-01, 2.7D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.521136 1 Zn dxz 38 -4.163013 1 Zn dxz
112 -3.510045 1 Zn gxyyz 114 -3.506556 1 Zn gxzzz
107 -3.416122 1 Zn gxxxz 44 1.753468 1 Zn dxz
50 -1.620698 1 Zn dxz 56 0.663202 1 Zn dxz
181 -0.110774 3 S pz 144 0.108556 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213641D+00
MO Center= 1.9D-02, 1.6D-01, -1.1D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.595128 1 Zn dxx 36 -2.868109 1 Zn dxx
54 2.279356 1 Zn dxx 162 -2.187958 3 S s
105 -2.103409 1 Zn gxxxx 117 2.109961 1 Zn gyyzz
125 -1.902680 2 S s 35 -1.810780 1 Zn dzz
33 -1.785809 1 Zn dyy 48 -1.521612 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082657D+00
MO Center= 1.7D-02, 1.6D-01, -1.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.879237 1 Zn gyyzz 115 -0.872076 1 Zn gyyyy
102 -0.709005 1 Zn gyyzz 108 0.698489 1 Zn gxxyy
119 -0.664600 1 Zn gzzzz 110 -0.561698 1 Zn gxxzz
4 -0.456578 1 Zn s 48 -0.169168 1 Zn dxx
51 -0.165174 1 Zn dyy 53 -0.165740 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082682D+00
MO Center= 1.7D-02, 1.6D-01, -1.7D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.416675 1 Zn gyyyz 118 -2.997324 1 Zn gyzzz
109 -1.273562 1 Zn gxxyz 101 -0.526066 1 Zn gyyyz
103 0.460569 1 Zn gyzzz 94 0.195454 1 Zn gxxyz
112 0.057834 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084467D+00
MO Center= 1.7D-02, 1.6D-01, -2.8D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.740046 1 Zn gxyzz 111 -2.450912 1 Zn gxyyy
98 -1.035547 1 Zn gxyzz 96 0.378149 1 Zn gxyyy
106 0.216943 1 Zn gxxxy 108 -0.036757 1 Zn gxxyy
91 -0.032134 1 Zn gxxxy 117 -0.030470 1 Zn gyyzz
110 0.030186 1 Zn gxxzz
Vector 138 Occ=0.000000D+00 E= 7.084473D+00
MO Center= 1.7D-02, 1.6D-01, -6.0D-13, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.026675 1 Zn gxyyz 114 -2.169041 1 Zn gxzzz
97 -1.081813 1 Zn gxyyz 99 0.332615 1 Zn gxzzz
107 -0.184196 1 Zn gxxxz 109 0.067043 1 Zn gxxyz
116 -0.031861 1 Zn gyyyz 92 0.027254 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085163D+00
MO Center= 1.7D-02, 1.6D-01, -7.9D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.664850 1 Zn gxxyy 110 -3.613649 1 Zn gxxzz
117 -0.858578 1 Zn gyyzz 119 0.729655 1 Zn gzzzz
93 -0.573849 1 Zn gxxyy 95 0.544976 1 Zn gxxzz
115 -0.478526 1 Zn gyyyy 102 0.122796 1 Zn gyyzz
104 -0.117330 1 Zn gzzzz 4 0.092537 1 Zn s
Vector 140 Occ=0.000000D+00 E= 7.085180D+00
MO Center= 1.7D-02, 1.6D-01, -2.6D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.276893 1 Zn gxxyz 118 -1.768717 1 Zn gyzzz
94 -1.118576 1 Zn gxxyz 116 -0.647133 1 Zn gyyyz
103 0.272984 1 Zn gyzzz 101 0.100472 1 Zn gyyyz
112 -0.075330 1 Zn gxyyz 107 0.032591 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.096041D+00
MO Center= 1.7D-02, 1.6D-01, 7.9D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548353 1 Zn gxxxy 113 -2.952524 1 Zn gxyzz
111 -2.392452 1 Zn gxyyy 91 -0.528774 1 Zn gxxxy
98 0.468683 1 Zn gxyzz 96 0.382654 1 Zn gxyyy
31 -0.145102 1 Zn dxy 37 0.123070 1 Zn dxy
49 0.092277 1 Zn dxy 189 0.084266 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098109D+00
MO Center= 1.8D-02, 1.6D-01, -6.8D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549529 1 Zn gxxxz 114 -2.653715 1 Zn gxzzz
112 -2.178358 1 Zn gxyyz 92 -0.528928 1 Zn gxxxz
99 0.422472 1 Zn gxzzz 97 0.349474 1 Zn gxyyz
32 -0.143901 1 Zn dxz 38 0.122281 1 Zn dxz
50 0.091984 1 Zn dxz 190 0.084164 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178761D+00
MO Center= 1.7D-02, 1.6D-01, 3.5D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.868475 1 Zn gxxzz 108 2.765660 1 Zn gxxyy
105 -1.510420 1 Zn gxxxx 117 -0.977007 1 Zn gyyzz
3 0.741821 1 Zn s 48 -0.670653 1 Zn dxx
4 0.640951 1 Zn s 5 0.644027 1 Zn s
95 -0.607349 1 Zn gxxzz 93 -0.591750 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045949D+00
MO Center= 1.8D-02, 1.6D-01, 3.2D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.382848 1 Zn s 3 27.333832 1 Zn s
6 -24.371069 1 Zn s 48 20.212914 1 Zn dxx
51 19.799908 1 Zn dyy 53 19.799234 1 Zn dzz
108 -17.453961 1 Zn gxxyy 110 -17.454545 1 Zn gxxzz
117 -17.448006 1 Zn gyyzz 39 -11.916894 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.200620D+01
MO Center= -1.6D+00, 1.6D-01, 3.4D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.751791 2 S s 125 3.792091 2 S s
122 -2.953635 2 S s 145 -2.261093 2 S dxx
148 -2.250443 2 S dyy 150 -2.250869 2 S dzz
161 -1.961434 3 S s 154 -1.707510 2 S dyy
156 -1.707322 2 S dzz 151 -1.677174 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.208853D+01
MO Center= 1.6D+00, 1.5D-01, 1.9D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.702980 3 S s 162 4.630172 3 S s
159 -2.952801 3 S s 125 2.572296 2 S s
182 -2.297928 3 S dxx 185 -2.293158 3 S dyy
187 -2.291577 3 S dzz 7 2.102250 1 Zn s
124 1.861934 2 S s 188 -1.865612 3 S dxx
Vector 147 Occ=0.000000D+00 E= 1.542198D+01
MO Center= 1.6D-02, 1.6D-01, 3.8D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.519093 1 Zn gxxyy 115 1.510469 1 Zn gyyyy
119 -1.466475 1 Zn gzzzz 110 -1.457369 1 Zn gxxzz
39 1.351962 1 Zn dyy 41 -1.322905 1 Zn dzz
95 0.934201 1 Zn gxxzz 100 -0.924366 1 Zn gyyyy
104 0.926123 1 Zn gzzzz 93 -0.914075 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542199D+01
MO Center= 1.6D-02, 1.6D-01, 1.6D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.976525 1 Zn gxxyz 116 2.977160 1 Zn gyyyz
118 2.976851 1 Zn gyzzz 40 2.674920 1 Zn dyz
94 -1.848319 1 Zn gxxyz 101 -1.851058 1 Zn gyyyz
103 -1.849995 1 Zn gyzzz 34 -1.482940 1 Zn dyz
52 0.677202 1 Zn dyz 46 0.423780 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546370D+01
MO Center= -1.4D-01, 1.6D-01, 3.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.682269 1 Zn py 22 6.550657 1 Zn py
71 -5.327101 1 Zn fxxy 76 -5.312464 1 Zn fyyy
78 -5.310708 1 Zn fyzz 16 3.967613 1 Zn py
81 -3.474569 1 Zn fxxy 86 -3.480234 1 Zn fyyy
88 -3.480944 1 Zn fyzz 19 2.752168 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546466D+01
MO Center= -1.2D-01, 1.6D-01, -3.1D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.498205 1 Zn pz 23 5.541011 1 Zn pz
72 -4.505119 1 Zn fxxz 77 -4.494567 1 Zn fyyz
79 -4.493209 1 Zn fzzz 17 3.356199 1 Zn pz
82 -2.939050 1 Zn fxxz 87 -2.943586 1 Zn fyyz
89 -2.944139 1 Zn fzzz 107 2.713477 1 Zn gxxxz
Vector 151 Occ=0.000000D+00 E= 1.546760D+01
MO Center= 1.7D-01, 1.6D-01, 3.3D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.226706 1 Zn py 22 10.425777 1 Zn py
71 -8.491708 1 Zn fxxy 76 -8.451931 1 Zn fyyy
78 -8.448064 1 Zn fyzz 16 6.313231 1 Zn py
81 -5.528144 1 Zn fxxy 86 -5.538854 1 Zn fyyy
88 -5.540412 1 Zn fyzz 19 4.379392 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.546905D+01
MO Center= 1.6D-01, 1.6D-01, -3.6D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.895091 1 Zn pz 23 10.995827 1 Zn pz
72 -8.954682 1 Zn fxxz 77 -8.916421 1 Zn fyyz
79 -8.912438 1 Zn fzzz 17 6.658416 1 Zn pz
82 -5.830701 1 Zn fxxz 87 -5.840767 1 Zn fyyz
89 -5.842379 1 Zn fzzz 20 4.618920 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556863D+01
MO Center= -3.0D-02, 1.6D-01, -1.4D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.069916 1 Zn px 21 12.086376 1 Zn px
73 -9.986406 1 Zn fxyy 75 -9.958940 1 Zn fxzz
70 -9.679429 1 Zn fxxx 15 7.203965 1 Zn px
80 -6.326577 1 Zn fxxx 83 -6.223474 1 Zn fxyy
85 -6.234757 1 Zn fxzz 18 4.898003 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558465D+01
MO Center= 3.9D-02, 1.6D-01, 1.7D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.213819 1 Zn gyyzz 48 -1.609352 1 Zn dxx
119 1.615046 1 Zn gzzzz 115 1.598889 1 Zn gyyyy
6 1.515620 1 Zn s 36 -1.402286 1 Zn dxx
41 1.377419 1 Zn dzz 39 1.362990 1 Zn dyy
35 -1.261552 1 Zn dzz 33 -1.253233 1 Zn dyy
Vector 155 Occ=0.000000D+00 E= 1.560453D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.601931 1 Zn fyzz 78 -1.519979 1 Zn fyzz
66 -0.874756 1 Zn fyyy 88 0.600316 1 Zn fyzz
76 0.483449 1 Zn fyyy 86 -0.220763 1 Zn fyyy
71 -0.030816 1 Zn fxxy 13 0.029265 1 Zn py
Vector 156 Occ=0.000000D+00 E= 1.560453D+01
MO Center= 1.7D-02, 1.6D-01, -1.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.613099 1 Zn fyyz 77 -1.485592 1 Zn fyyz
69 -0.863590 1 Zn fzzz 87 0.628945 1 Zn fyyz
79 0.517837 1 Zn fzzz 89 -0.192134 1 Zn fzzz
72 0.030310 1 Zn fxxz 14 -0.028368 1 Zn pz
17 -0.026534 1 Zn pz 23 -0.025124 1 Zn pz
Vector 157 Occ=0.000000D+00 E= 1.561085D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258573 1 Zn fxyz 74 -2.459340 1 Zn fxyz
84 1.015225 1 Zn fxyz 192 -0.026431 3 S dyz
Vector 158 Occ=0.000000D+00 E= 1.561085D+01
MO Center= 1.7D-02, 1.6D-01, -2.3D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.132605 1 Zn fxyy 65 -2.125621 1 Zn fxzz
75 1.341283 1 Zn fxzz 73 -1.117859 1 Zn fxyy
83 0.578355 1 Zn fxyy 85 -0.436790 1 Zn fxzz
12 -0.158742 1 Zn px 21 -0.136180 1 Zn px
70 0.109666 1 Zn fxxx 15 -0.081574 1 Zn px
Vector 159 Occ=0.000000D+00 E= 1.564481D+01
MO Center= 4.0D-02, 1.6D-01, -1.2D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.718040 1 Zn gxxyy 110 7.729379 1 Zn gxxzz
117 7.283859 1 Zn gyyzz 6 7.126152 1 Zn s
4 -4.776715 1 Zn s 30 -4.106511 1 Zn dxx
105 4.086526 1 Zn gxxxx 33 -3.797340 1 Zn dyy
35 -3.803435 1 Zn dzz 51 -3.703019 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566863D+01
MO Center= 1.6D-02, 1.6D-01, 7.6D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.706768 1 Zn fxxy 71 -1.361727 1 Zn fxxy
81 0.864619 1 Zn fxxy 68 -0.679149 1 Zn fyzz
66 -0.655883 1 Zn fyyy 78 0.651613 1 Zn fyzz
76 0.638181 1 Zn fyyy 13 -0.331597 1 Zn py
22 -0.304045 1 Zn py 16 -0.152468 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.566877D+01
MO Center= 1.6D-02, 1.6D-01, -7.6D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.706841 1 Zn fxxz 72 -1.364493 1 Zn fxxz
82 0.863156 1 Zn fxxz 69 -0.667621 1 Zn fzzz
67 -0.644494 1 Zn fyyz 79 0.642554 1 Zn fzzz
77 0.629203 1 Zn fyyz 14 -0.328156 1 Zn pz
23 -0.301006 1 Zn pz 17 -0.150762 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.583934D+01
MO Center= 1.8D-02, 1.6D-01, 2.4D-12, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.994926 1 Zn px 70 -2.687552 1 Zn fxxx
21 2.339913 1 Zn px 83 -2.046317 1 Zn fxyy
85 -2.047245 1 Zn fxzz 15 1.887204 1 Zn px
63 -1.723056 1 Zn fxyy 65 -1.726428 1 Zn fxzz
18 1.293000 1 Zn px 60 0.989428 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.700861D+01
MO Center= -2.1D+00, 1.7D-01, -7.9D-11, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.355904 2 S py 127 -1.192488 2 S py
137 -0.938459 2 S py 140 0.585254 2 S py
143 -0.411058 2 S py 134 0.251113 2 S py
167 -0.240377 3 S py 164 0.212426 3 S py
174 0.161906 3 S py 71 0.109097 1 Zn fxxy
Vector 164 Occ=0.000000D+00 E= 1.701503D+01
MO Center= -2.0D+00, 1.7D-01, 8.8D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.342780 2 S pz 128 -1.180864 2 S pz
138 -0.929327 2 S pz 141 0.579002 2 S pz
144 -0.405444 2 S pz 168 -0.305522 3 S pz
165 0.269600 3 S pz 135 0.246158 2 S pz
175 0.207072 3 S pz 178 -0.120542 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.706750D+01
MO Center= 2.0D+00, 1.5D-01, -9.2D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.343426 3 S pz 165 -1.180849 3 S pz
175 -0.933144 3 S pz 178 0.586970 3 S pz
181 -0.419703 3 S pz 131 0.307143 2 S pz
128 -0.269073 2 S pz 172 0.269729 3 S pz
138 -0.217520 2 S pz 72 0.163122 1 Zn fxxz
Vector 166 Occ=0.000000D+00 E= 1.707458D+01
MO Center= 2.1D+00, 1.5D-01, 2.0D-12, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.356233 3 S py 164 -1.192645 3 S py
174 -0.942261 3 S py 177 0.591983 3 S py
180 -0.422192 3 S py 171 0.269785 3 S py
130 0.242072 2 S py 127 -0.211874 2 S py
137 -0.172439 2 S py 71 0.157497 1 Zn fxxy
Vector 167 Occ=0.000000D+00 E= 1.725003D+01
MO Center= -6.2D-01, 1.6D-01, -1.3D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.122922 2 S px 24 1.047059 1 Zn px
169 -1.012409 3 S s 126 0.970831 2 S px
12 -0.885766 1 Zn px 136 0.869455 2 S px
132 0.848144 2 S s 166 -0.838876 3 S px
139 -0.735469 2 S px 163 0.727333 3 S px
Vector 168 Occ=0.000000D+00 E= 1.744134D+01
MO Center= 6.1D-01, 1.6D-01, -2.8D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.561064 3 S s 125 1.431598 2 S s
166 -1.136094 3 S px 54 -0.987969 1 Zn dxx
176 -0.977985 3 S px 163 0.971843 3 S px
173 0.938480 3 S px 129 0.852894 2 S px
139 0.766169 2 S px 7 -0.734404 1 Zn s
Vector 169 Occ=0.000000D+00 E= 1.934760D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.701810 1 Zn gyyzz 117 -3.088272 1 Zn gyyzz
100 -1.045927 1 Zn gyyyy 104 -0.852690 1 Zn gzzzz
93 0.586278 1 Zn gxxyy 95 -0.575024 1 Zn gxxzz
115 0.576525 1 Zn gyyyy 119 0.471746 1 Zn gzzzz
110 0.328162 1 Zn gxxzz 108 -0.304274 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934760D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.993329 1 Zn gyyyz 103 -3.607237 1 Zn gyzzz
116 -2.172985 1 Zn gyyyz 118 1.963634 1 Zn gyzzz
94 -1.160152 1 Zn gxxyz 109 0.631810 1 Zn gxxyz
97 0.065221 1 Zn gxyyz 112 -0.035495 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.934912D+01
MO Center= 1.7D-02, 1.6D-01, -2.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.993028 1 Zn gxyzz 113 -4.351100 1 Zn gxyzz
96 -2.842126 1 Zn gxyyy 111 1.546038 1 Zn gxyyy
91 0.178621 1 Zn gxxxy 106 -0.098265 1 Zn gxxxy
93 -0.040905 1 Zn gxxyy 102 -0.036594 1 Zn gyyzz
95 0.036102 1 Zn gxxzz
Vector 172 Occ=0.000000D+00 E= 1.934912D+01
MO Center= 1.7D-02, 1.6D-01, -2.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.251514 1 Zn gxyyz 112 -4.490201 1 Zn gxyyz
99 -2.585015 1 Zn gxzzz 114 1.407686 1 Zn gxzzz
92 -0.166266 1 Zn gxxxz 107 0.091480 1 Zn gxxxz
94 0.076775 1 Zn gxxyz 109 -0.041792 1 Zn gxxyz
101 -0.037572 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.340012 1 Zn gxxyy 95 -4.277931 1 Zn gxxzz
108 -2.365018 1 Zn gxxyy 110 2.325982 1 Zn gxxzz
104 0.841707 1 Zn gzzzz 102 -0.776735 1 Zn gyyzz
100 -0.594017 1 Zn gyyyy 119 -0.459471 1 Zn gzzzz
117 0.419518 1 Zn gyyzz 115 0.321431 1 Zn gyyyy
Vector 174 Occ=0.000000D+00 E= 1.935042D+01
MO Center= 1.7D-02, 1.6D-01, -2.7D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.618403 1 Zn gxxyz 109 -4.691252 1 Zn gxxyz
103 -1.947498 1 Zn gyzzz 118 1.059442 1 Zn gyzzz
101 -0.924107 1 Zn gyyyz 116 0.502447 1 Zn gyyyz
97 -0.089993 1 Zn gxyyz 112 0.048978 1 Zn gxyyz
92 0.038509 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935804D+01
MO Center= 1.7D-02, 1.6D-01, -2.4D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.102655 1 Zn gxxxy 98 -3.419701 1 Zn gxyzz
96 -2.947237 1 Zn gxyyy 106 -2.252620 1 Zn gxxxy
113 1.848366 1 Zn gxyzz 111 1.591125 1 Zn gxyyy
93 -0.094364 1 Zn gxxyy 108 0.051192 1 Zn gxxyy
37 -0.037343 1 Zn dxy 189 -0.035155 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.935873D+01
MO Center= 1.7D-02, 1.6D-01, 1.7D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.103455 1 Zn gxxxz 99 -3.176172 1 Zn gxzzz
97 -2.736370 1 Zn gxyyz 107 -2.253053 1 Zn gxxxz
114 1.716062 1 Zn gxzzz 112 1.476597 1 Zn gxyyz
94 -0.079438 1 Zn gxxyz 109 0.043385 1 Zn gxxyz
38 -0.037189 1 Zn dxz 190 -0.035147 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941121D+01
MO Center= 1.7D-02, 1.6D-01, 3.0D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.894556 1 Zn gxxzz 93 3.822164 1 Zn gxxyy
110 -2.182168 1 Zn gxxzz 108 -2.142602 1 Zn gxxyy
90 -1.324117 1 Zn gxxxx 102 -0.990221 1 Zn gyyzz
105 0.755311 1 Zn gxxxx 104 -0.502124 1 Zn gzzzz
48 0.497305 1 Zn dxx 100 -0.489945 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488807D+01
MO Center= 1.7D-02, 1.6D-01, -3.0D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073215 1 Zn py 71 -4.078350 1 Zn fxxy
76 -4.082897 1 Zn fyyy 78 -4.082926 1 Zn fyzz
61 -3.744926 1 Zn fxxy 66 -3.743196 1 Zn fyyy
68 -3.743198 1 Zn fyzz 22 2.948150 1 Zn py
10 1.761054 1 Zn py 16 1.751409 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.488917D+01
MO Center= 1.7D-02, 1.6D-01, 3.0D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073809 1 Zn pz 72 -4.078750 1 Zn fxxz
77 -4.083298 1 Zn fyyz 79 -4.083282 1 Zn fzzz
62 -3.744958 1 Zn fxxz 67 -3.743246 1 Zn fyyz
69 -3.743263 1 Zn fzzz 23 2.948592 1 Zn pz
11 1.761101 1 Zn pz 17 1.751678 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502880D+01
MO Center= 1.7D-02, 1.6D-01, 2.4D-13, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.260155 1 Zn px 70 -4.233052 1 Zn fxxx
73 -4.185615 1 Zn fxyy 75 -4.185642 1 Zn fxzz
60 -3.752629 1 Zn fxxx 63 -3.768055 1 Zn fxyy
65 -3.768040 1 Zn fxzz 21 3.085218 1 Zn px
15 1.865457 1 Zn px 9 1.775699 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134603D+01
MO Center= 1.7D-02, 1.6D-01, 3.4D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.357707 1 Zn dyy 47 -11.232723 1 Zn dzz
33 -8.642030 1 Zn dyy 35 8.541990 1 Zn dzz
95 -7.333786 1 Zn gxxzz 100 7.337605 1 Zn gyyyy
93 7.259041 1 Zn gxxyy 104 -7.255335 1 Zn gzzzz
110 -5.425202 1 Zn gxxzz 115 5.430806 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134604D+01
MO Center= 1.7D-02, 1.6D-01, 1.6D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591448 1 Zn dyz 34 -17.184794 1 Zn dyz
94 14.593485 1 Zn gxxyz 101 14.593577 1 Zn gyyyz
103 14.593619 1 Zn gyzzz 109 10.798955 1 Zn gxxyz
116 10.798883 1 Zn gyyyz 118 10.798850 1 Zn gyzzz
40 -9.562487 1 Zn dyz 52 0.297472 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136481D+01
MO Center= 1.7D-02, 1.6D-01, -3.4D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581895 1 Zn dxy 31 -17.237842 1 Zn dxy
91 14.593012 1 Zn gxxxy 96 14.595889 1 Zn gxyyy
98 14.595961 1 Zn gxyzz 106 10.828394 1 Zn gxxxy
111 10.824425 1 Zn gxyyy 113 10.824371 1 Zn gxyzz
37 -9.516003 1 Zn dxy 49 0.348053 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136510D+01
MO Center= 1.7D-02, 1.6D-01, 3.4D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582573 1 Zn dxz 32 -17.238281 1 Zn dxz
92 14.593467 1 Zn gxxxz 97 14.596315 1 Zn gxyyz
99 14.596387 1 Zn gxzzz 107 10.828647 1 Zn gxxxz
112 10.824698 1 Zn gxyyz 114 10.824644 1 Zn gxzzz
38 -9.516361 1 Zn dxz 50 0.348031 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140531D+01
MO Center= 1.7D-02, 1.6D-01, -6.8D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027409 1 Zn dxx 30 -10.009847 1 Zn dxx
102 -8.469342 1 Zn gyyzz 90 8.406428 1 Zn gxxxx
47 -6.610362 1 Zn dzz 45 -6.395918 1 Zn dyy
117 -6.347151 1 Zn gyyzz 105 6.268377 1 Zn gxxxx
36 -5.434347 1 Zn dxx 35 5.133184 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674054D+01
MO Center= 1.7D-02, 1.6D-01, 9.9D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978128 1 Zn gxxyy 110 27.979222 1 Zn gxxzz
117 27.972868 1 Zn gyyzz 30 -21.148324 1 Zn dxx
33 -21.147939 1 Zn dyy 35 -21.149671 1 Zn dzz
93 20.627893 1 Zn gxxyy 95 20.629349 1 Zn gxxzz
102 20.624404 1 Zn gyyzz 6 17.223454 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430591D+01
MO Center= 1.7D-02, 1.6D-01, -1.1D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955936 1 Zn s 30 -26.473417 1 Zn dxx
33 -26.404152 1 Zn dyy 35 -26.404175 1 Zn dzz
108 25.679425 1 Zn gxxyy 110 25.679462 1 Zn gxxzz
117 25.652119 1 Zn gyyzz 3 20.813658 1 Zn s
6 20.207228 1 Zn s 5 -15.779177 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942636D+02
MO Center= -1.5D+00, 1.6D-01, 1.6D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.773304 2 S s 122 -1.580665 2 S s
120 -1.413165 2 S s 124 1.062979 2 S s
125 0.856044 2 S s 158 -0.809883 3 S s
123 0.778595 2 S s 159 0.720932 3 S s
157 0.645530 3 S s 145 -0.535083 2 S dxx
Vector 189 Occ=0.000000D+00 E= 1.943405D+02
MO Center= 1.4D+00, 1.5D-01, 6.8D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.773698 3 S s 159 -1.582753 3 S s
157 -1.413241 3 S s 162 1.071023 3 S s
161 1.050106 3 S s 121 0.810501 2 S s
160 0.768104 3 S s 122 -0.724204 2 S s
120 -0.645663 2 S s 125 0.639615 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.475183D+02
MO Center= 1.7D-02, 1.6D-01, 1.8D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001187 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.913723D+01
MO Center= -2.2D+00, 1.7D-01, -2.9D-15, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654159 2 S s 120 0.410954 2 S s
Vector 3 Occ=1.000000D+00 E=-8.910726D+01
MO Center= 2.2D+00, 1.5D-01, 7.2D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654163 3 S s 157 0.410920 3 S s
Vector 4 Occ=1.000000D+00 E=-4.246545D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-13, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986481 1 Zn s 3 -0.045023 1 Zn s
4 0.033533 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.744350D+01
MO Center= 1.7D-02, 1.6D-01, -4.9D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998881 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.744274D+01
MO Center= 1.7D-02, 1.6D-01, 4.8D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998887 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.744120D+01
MO Center= 1.7D-02, 1.6D-01, -1.4D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998855 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.218491D+00
MO Center= -2.2D+00, 1.7D-01, -1.3D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590850 2 S s 122 0.520974 2 S s
121 -0.320536 2 S s 120 -0.119600 2 S s
124 0.026668 2 S s
Vector 9 Occ=1.000000D+00 E=-8.188501D+00
MO Center= 2.2D+00, 1.5D-01, 1.5D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589596 3 S s 159 0.521817 3 S s
158 -0.320638 3 S s 157 -0.119630 3 S s
161 0.026834 3 S s
Vector 10 Occ=1.000000D+00 E=-6.176650D+00
MO Center= -2.2D+00, 1.7D-01, 3.8D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707351 2 S px 126 0.378186 2 S px
136 0.060153 2 S px
Vector 11 Occ=1.000000D+00 E=-6.175332D+00
MO Center= -2.2D+00, 1.7D-01, -6.1D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.708025 2 S py 127 0.377474 2 S py
137 0.059292 2 S py
Vector 12 Occ=1.000000D+00 E=-6.173870D+00
MO Center= -2.2D+00, 1.7D-01, 2.9D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.707911 2 S pz 128 0.377809 2 S pz
138 0.058913 2 S pz
Vector 13 Occ=1.000000D+00 E=-6.159043D+00
MO Center= 2.2D+00, 1.5D-01, -4.9D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707001 3 S py 164 0.378303 3 S py
174 0.059794 3 S py
Vector 14 Occ=1.000000D+00 E=-6.146002D+00
MO Center= 2.2D+00, 1.5D-01, -6.7D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707094 3 S px 163 0.378273 3 S px
173 0.060480 3 S px
Vector 15 Occ=1.000000D+00 E=-6.141301D+00
MO Center= 2.2D+00, 1.5D-01, 5.0D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707593 3 S pz 165 0.378178 3 S pz
175 0.058827 3 S pz
Vector 16 Occ=1.000000D+00 E=-5.098655D+00
MO Center= 1.6D-02, 1.6D-01, 9.3D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.621994 1 Zn s 4 0.314985 1 Zn s
5 -0.145996 1 Zn s 30 0.145822 1 Zn dxx
33 0.146255 1 Zn dyy 35 0.145721 1 Zn dzz
6 0.087476 1 Zn s 48 0.069400 1 Zn dxx
51 0.069082 1 Zn dyy 53 0.069096 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.490921D+00
MO Center= 1.7D-02, 1.6D-01, -6.7D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984682 1 Zn py 19 -0.026564 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.488865D+00
MO Center= 1.7D-02, 1.6D-01, 7.0D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984794 1 Zn pz 20 -0.026582 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.487141D+00
MO Center= 1.7D-02, 1.6D-01, 1.9D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985570 1 Zn px 18 -0.028057 1 Zn px
Vector 20 Occ=1.000000D+00 E=-9.250099D-01
MO Center= 1.5D+00, 1.5D-01, 1.8D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638090 3 S s 160 -0.328522 3 S s
162 0.275948 3 S s 30 0.225948 1 Zn dxx
159 -0.202824 3 S s 124 0.193000 2 S s
35 -0.105477 1 Zn dzz 33 -0.104399 1 Zn dyy
123 -0.101487 2 S s 125 0.098861 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951840D-01
MO Center= -1.5D+00, 1.6D-01, 4.3D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632073 2 S s 123 -0.326880 2 S s
125 0.281939 2 S s 161 -0.252898 3 S s
122 -0.208576 2 S s 160 0.127742 3 S s
30 0.124224 1 Zn dxx 121 0.095905 2 S s
162 -0.090027 3 S s 159 0.079405 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703204D-01
MO Center= 2.4D-02, 1.6D-01, 1.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631737 1 Zn dxy 49 0.226221 1 Zn dxy
177 0.043111 3 S py 43 0.033911 1 Zn dxy
140 -0.025693 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684937D-01
MO Center= 1.6D-02, 1.6D-01, -2.6D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.868995 1 Zn dyy 35 -0.782438 1 Zn dzz
51 0.109372 1 Zn dyy 53 -0.095386 1 Zn dzz
30 -0.082026 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684381D-01
MO Center= 1.7D-02, 1.6D-01, -7.1D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658627 1 Zn dyz 52 0.205658 1 Zn dyz
46 0.035561 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665264D-01
MO Center= 1.7D-02, 1.6D-01, -1.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632936 1 Zn dxz 50 0.226950 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033178 3 S pz
141 -0.030393 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620925D-01
MO Center= -1.0D-02, 1.6D-01, 2.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875881 1 Zn dxx 35 -0.533358 1 Zn dzz
33 -0.379212 1 Zn dyy 124 -0.176211 2 S s
161 -0.163034 3 S s 48 0.105987 1 Zn dxx
123 0.086185 2 S s 53 -0.082401 1 Zn dzz
160 0.077826 3 S s 176 -0.065607 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738992D-01
MO Center= -3.1D-01, 1.6D-01, -2.4D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356551 1 Zn s 139 -0.321808 2 S px
176 0.261969 3 S px 3 0.176604 1 Zn s
125 0.170711 2 S s 136 -0.170010 2 S px
35 -0.158905 1 Zn dzz 162 0.157089 3 S s
33 -0.151756 1 Zn dyy 173 0.135182 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294942D-01
MO Center= 2.7D-01, 1.6D-01, -9.8D-11, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418599 3 S px 139 0.366360 2 S px
173 0.209296 3 S px 136 0.190249 2 S px
142 0.152835 2 S px 179 0.149210 3 S px
166 -0.144686 3 S px 15 -0.129543 1 Zn px
162 0.130171 3 S s 129 -0.129165 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269653D-01
MO Center= 2.0D+00, 1.5D-01, 1.9D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616232 3 S py 174 0.296493 3 S py
180 0.262517 3 S py 167 -0.203057 3 S py
31 -0.186311 1 Zn dxy 164 -0.106844 3 S py
171 -0.079781 3 S py 189 -0.058830 3 S dxy
16 0.051411 1 Zn py 19 0.046280 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669125D-01
MO Center= 5.1D-01, 1.6D-01, -2.2D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452115 3 S pz 141 0.337893 2 S pz
181 0.242394 3 S pz 175 0.218103 3 S pz
144 0.198140 2 S pz 138 0.164440 2 S pz
168 -0.150797 3 S pz 131 -0.113658 2 S pz
17 0.095812 1 Zn pz 20 0.084885 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248497D-01
MO Center= -5.4D-01, 1.6D-01, -1.5D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466539 2 S pz 178 -0.369448 3 S pz
32 0.256778 1 Zn dxz 144 0.255606 2 S pz
138 0.227888 2 S pz 181 -0.184036 3 S pz
175 -0.179091 3 S pz 131 -0.156325 2 S pz
168 0.122893 3 S pz 128 -0.082921 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099730D-01
MO Center= -2.0D+00, 1.7D-01, 5.4D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563803 2 S py 143 0.334577 2 S py
137 0.274034 2 S py 130 -0.189682 2 S py
31 0.185410 1 Zn dxy 127 -0.100703 2 S py
134 -0.085186 2 S py 16 0.069045 1 Zn py
177 -0.067212 3 S py 19 0.060608 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593569D-01
MO Center= -4.3D-02, 1.6D-01, 5.4D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484369 1 Zn s 7 -0.363530 1 Zn s
139 0.325975 2 S px 176 -0.320477 3 S px
30 -0.290680 1 Zn dxx 142 0.240253 2 S px
124 0.214043 2 S s 179 -0.206933 3 S px
161 0.203300 3 S s 136 0.157908 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115983D-01
MO Center= -4.2D-02, 1.6D-01, -5.3D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587116 1 Zn py 16 0.397326 1 Zn py
19 0.332842 1 Zn py 140 -0.212666 2 S py
143 -0.206624 2 S py 177 -0.186906 3 S py
180 -0.163477 3 S py 189 -0.145516 3 S dxy
152 0.126877 2 S dxy 137 -0.099835 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055821D-01
MO Center= -3.2D-02, 1.6D-01, 4.7D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601120 1 Zn pz 17 0.392500 1 Zn pz
20 0.329123 1 Zn pz 144 -0.212713 2 S pz
141 -0.208953 2 S pz 178 -0.207804 3 S pz
181 -0.188426 3 S pz 153 0.133895 2 S dxz
190 -0.122446 3 S dxz 138 -0.098364 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264786D-01
MO Center= -8.7D-01, 1.6D-01, 7.0D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096766 2 S s 7 -0.977103 1 Zn s
8 0.889297 1 Zn s 4 0.605438 1 Zn s
169 0.563719 3 S s 133 0.348609 2 S px
142 0.291968 2 S px 5 0.236084 1 Zn s
179 -0.237088 3 S px 170 -0.230404 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164393D-01
MO Center= 5.0D-01, 1.6D-01, 4.1D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572329 1 Zn px 169 0.566106 3 S s
162 -0.347286 3 S s 125 0.270570 2 S s
132 -0.256135 2 S s 8 0.246546 1 Zn s
161 -0.244439 3 S s 24 0.236734 1 Zn px
124 0.216319 2 S s 7 -0.210983 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917837D-02
MO Center= -1.5D-01, 1.6D-01, 4.6D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828758 1 Zn py 134 0.370866 2 S py
25 -0.303084 1 Zn py 171 0.253494 3 S py
16 -0.194321 1 Zn py 19 -0.160893 1 Zn py
189 0.121843 3 S dxy 152 -0.109218 2 S dxy
140 -0.102442 2 S py 177 -0.083807 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850416D-02
MO Center= -4.4D-01, 1.6D-01, -9.5D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841916 1 Zn pz 135 0.422098 2 S pz
26 -0.308740 1 Zn pz 17 -0.191404 1 Zn pz
172 0.186111 3 S pz 20 -0.158666 1 Zn pz
153 -0.118338 2 S dxz 141 -0.106174 2 S pz
190 0.095824 3 S dxz 178 -0.072298 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.146019D-02
MO Center= -9.7D-01, 1.6D-01, 1.6D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.590648 2 S px 132 0.960555 2 S s
169 -0.918583 3 S s 24 0.753238 1 Zn px
170 -0.608772 3 S px 179 0.444103 3 S px
7 0.403177 1 Zn s 8 -0.380758 1 Zn s
59 -0.372793 1 Zn dzz 57 -0.348161 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813160D-02
MO Center= 5.5D-02, 1.6D-01, 4.4D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216473 2 S py 171 -1.096329 3 S py
143 -0.375207 2 S py 180 0.283638 3 S py
55 0.199430 1 Zn dxy 140 -0.156841 2 S py
177 0.144529 3 S py 189 -0.102157 3 S dxy
137 -0.088104 2 S py 174 0.081832 3 S py
Vector 42 Occ=0.000000D+00 E=-5.607801D-02
MO Center= 1.0D-01, 1.6D-01, -1.7D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.300907 2 S pz 172 -1.039479 3 S pz
144 -0.398495 2 S pz 181 0.321867 3 S pz
29 -0.220341 1 Zn pz 56 0.185756 1 Zn dxz
141 -0.153061 2 S pz 178 0.141034 3 S pz
138 -0.088543 2 S pz 190 -0.082804 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.507582D-02
MO Center= 1.1D+00, 1.5D-01, 1.2D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.328212 2 S s 169 -5.180692 3 S s
24 4.404387 1 Zn px 170 2.492322 3 S px
133 2.105653 2 S px 142 0.641392 2 S px
27 0.499732 1 Zn px 179 0.423999 3 S px
15 0.365495 1 Zn px 59 0.208908 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984812D-02
MO Center= 5.1D-02, 1.6D-01, -7.0D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697281 1 Zn dyz 192 0.260750 3 S dyz
155 0.216226 2 S dyz 52 -0.164282 1 Zn dyz
40 -0.146309 1 Zn dyz 34 -0.121624 1 Zn dyz
186 0.066103 3 S dyz 149 0.054413 2 S dyz
116 -0.053987 1 Zn gyyyz 118 -0.054019 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947598D-02
MO Center= 5.2D-02, 1.6D-01, -4.7D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.174869 2 S s 59 -0.985693 1 Zn dzz
7 0.912561 1 Zn s 24 0.696401 1 Zn px
8 -0.681088 1 Zn s 57 0.659267 1 Zn dyy
169 -0.602005 3 S s 170 0.518394 3 S px
54 -0.295191 1 Zn dxx 133 0.235684 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314873D-02
MO Center= -3.8D-01, 1.6D-01, 7.3D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129657 1 Zn s 8 -3.532318 1 Zn s
54 -1.616927 1 Zn dxx 132 1.594504 2 S s
169 1.421365 3 S s 57 -1.248945 1 Zn dyy
59 -0.915476 1 Zn dzz 142 0.794732 2 S px
179 -0.728049 3 S px 133 -0.565278 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944966D-02
MO Center= 7.4D-02, 1.6D-01, -1.4D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.830009 3 S py 134 1.783216 2 S py
28 -1.641937 1 Zn py 25 -0.557736 1 Zn py
180 -0.497808 3 S py 143 -0.493740 2 S py
189 0.126840 3 S dxy 177 -0.116970 3 S py
152 -0.115727 2 S dxy 140 -0.113446 2 S py
Vector 48 Occ=0.000000D+00 E=-1.899535D-02
MO Center= 3.7D-01, 1.6D-01, -7.6D-08, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366728 1 Zn px 169 -2.355265 3 S s
132 2.038307 2 S s 125 -0.985466 2 S s
162 0.787253 3 S s 170 -0.612924 3 S px
7 -0.522635 1 Zn s 133 -0.391546 2 S px
8 0.363225 1 Zn s 179 0.265288 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794228D-02
MO Center= 2.6D-01, 1.6D-01, 1.9D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979339 3 S pz 135 1.692954 2 S pz
29 -1.634123 1 Zn pz 181 -0.618988 3 S pz
26 -0.556911 1 Zn pz 144 -0.437925 2 S pz
178 -0.122472 3 S pz 153 -0.120534 2 S dxz
190 0.107083 3 S dxz 141 -0.102609 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.237240D-04
MO Center= 3.6D-02, 1.6D-01, 9.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317467 1 Zn dxy 180 -0.866194 3 S py
143 0.853216 2 S py 189 -0.425989 3 S dxy
152 -0.367465 2 S dxy 171 0.338219 3 S py
134 -0.290161 2 S py 31 -0.201888 1 Zn dxy
183 -0.145242 3 S dxy 146 -0.129426 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.888275D-03
MO Center= 3.0D-02, 1.6D-01, -1.3D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367978 1 Zn dxz 181 -0.888767 3 S pz
144 0.879985 2 S pz 153 -0.396675 2 S dxz
135 -0.379678 2 S pz 190 -0.364980 3 S dxz
172 0.245335 3 S pz 32 -0.195707 1 Zn dxz
147 -0.136256 2 S dxz 184 -0.131660 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.193631D-02
MO Center= -1.9D-01, 1.6D-01, 4.5D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.539737 1 Zn s 169 -9.321119 3 S s
132 -7.784985 2 S s 133 -3.972365 2 S px
170 3.786256 3 S px 8 -1.730297 1 Zn s
59 -1.021524 1 Zn dzz 57 -0.998032 1 Zn dyy
179 0.646502 3 S px 24 0.548231 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.852388D-02
MO Center= 3.4D-01, 1.6D-01, 2.4D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.108115 2 S s 24 5.901937 1 Zn px
169 -4.588579 3 S s 7 -3.319092 1 Zn s
142 1.909807 2 S px 179 1.798903 3 S px
27 1.500870 1 Zn px 162 -1.042459 3 S s
125 1.026219 2 S s 15 1.011094 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.640015D-02
MO Center= 4.7D-02, 1.5D-01, -1.9D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679774 1 Zn py 16 -0.906769 1 Zn py
19 -0.739111 1 Zn py 134 -0.702780 2 S py
171 -0.698724 3 S py 28 -0.625505 1 Zn py
13 -0.303395 1 Zn py 88 0.276548 1 Zn fyzz
86 0.274433 1 Zn fyyy 81 0.233398 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.843334D-02
MO Center= 3.1D-02, 1.6D-01, 1.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680278 1 Zn pz 17 -0.912862 1 Zn pz
20 -0.744105 1 Zn pz 172 -0.721966 3 S pz
135 -0.690899 2 S pz 29 -0.620489 1 Zn pz
14 -0.304983 1 Zn pz 89 0.277300 1 Zn fzzz
87 0.275182 1 Zn fyyz 82 0.236143 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.752127D-02
MO Center= -7.1D-01, 1.6D-01, 5.1D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.238581 1 Zn px 169 -15.849806 3 S s
132 14.417348 2 S s 133 5.395823 2 S px
170 5.264003 3 S px 7 2.382968 1 Zn s
18 -0.971960 1 Zn px 179 0.759242 3 S px
27 0.733523 1 Zn px 162 -0.728681 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758754D-02
MO Center= 7.8D-01, 1.5D-01, 7.6D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.683400 3 S s 7 3.660218 1 Zn s
24 -3.286602 1 Zn px 170 -2.727165 3 S px
162 -2.631404 3 S s 125 -2.594984 2 S s
59 -2.532924 1 Zn dzz 132 -2.533608 2 S s
57 -2.479092 1 Zn dyy 142 -2.310799 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679777D-01
MO Center= 5.7D-01, 1.5D-01, -4.8D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323219 3 S py 171 -1.899388 3 S py
143 -1.754960 2 S py 134 1.278529 2 S py
177 -0.711189 3 S py 140 0.593941 2 S py
189 0.248730 3 S dxy 49 -0.163214 1 Zn dxy
28 0.143901 1 Zn py 174 -0.110966 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747856D-01
MO Center= -7.7D-01, 1.6D-01, 7.2D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.421009 2 S pz 135 -1.951347 2 S pz
181 -1.644605 3 S pz 172 1.175783 3 S pz
141 -0.776095 2 S pz 178 0.550274 3 S pz
153 -0.231868 2 S dxz 29 0.179793 1 Zn pz
50 0.165034 1 Zn dxz 138 -0.115385 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761452D-01
MO Center= -1.6D-01, 1.6D-01, -6.6D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.883005 1 Zn s 54 -7.410860 1 Zn dxx
59 -3.616586 1 Zn dzz 57 -3.537970 1 Zn dyy
142 3.498048 2 S px 179 -3.077959 3 S px
8 -2.829702 1 Zn s 162 2.781879 3 S s
125 2.698835 2 S s 132 2.522484 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775150D-01
MO Center= 8.0D-01, 1.5D-01, 7.9D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291296 3 S dyz 155 -0.842403 2 S dyz
186 0.285801 3 S dyz 58 -0.205873 1 Zn dyz
149 -0.182001 2 S dyz 84 0.161480 1 Zn fxyz
52 0.025918 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795758D-01
MO Center= 5.6D-01, 1.6D-01, -3.5D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.094610 1 Zn s 54 -2.957284 1 Zn dxx
57 -1.832490 1 Zn dyy 59 -1.654985 1 Zn dzz
142 1.319927 2 S px 8 -1.217292 1 Zn s
162 0.930661 3 S s 125 0.921339 2 S s
179 -0.811201 3 S px 133 -0.697650 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933224D-01
MO Center= -5.8D-01, 1.6D-01, 1.0D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280400 2 S py 134 2.208722 2 S py
171 1.774032 3 S py 180 -1.626102 3 S py
28 -0.914525 1 Zn py 140 0.666119 2 S py
152 0.614910 2 S dxy 189 -0.598378 3 S dxy
177 0.449609 3 S py 25 -0.231517 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.025008D-01
MO Center= 7.2D-01, 1.5D-01, -6.0D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393577 3 S pz 172 2.295671 3 S pz
135 1.713106 2 S pz 144 -1.611330 2 S pz
29 -0.909982 1 Zn pz 178 0.694149 3 S pz
190 -0.582442 3 S dxz 153 0.552801 2 S dxz
141 0.462374 2 S pz 26 -0.232508 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262700D-01
MO Center= -8.6D-01, 1.6D-01, -2.7D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293759 2 S dyz 192 0.832002 3 S dyz
58 -0.724249 1 Zn dyz 149 0.289760 2 S dyz
186 0.190862 3 S dyz 52 0.071603 1 Zn dyz
40 0.052582 1 Zn dyz 84 -0.031761 1 Zn fxyz
109 0.027648 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271260D-01
MO Center= -8.3D-01, 1.6D-01, 3.2D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.130000 3 S s 7 -0.852486 1 Zn s
24 -0.781061 1 Zn px 156 0.645779 2 S dzz
154 -0.639318 2 S dyy 57 0.519081 1 Zn dyy
132 -0.465398 2 S s 179 -0.446583 3 S px
191 -0.420403 3 S dyy 193 0.409707 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409503D-01
MO Center= 4.4D-01, 1.6D-01, -3.2D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561391 1 Zn px 169 -14.172395 3 S s
132 12.313043 2 S s 179 4.246966 3 S px
142 3.515760 2 S px 162 -1.770214 3 S s
27 1.673428 1 Zn px 170 1.530918 3 S px
133 1.339649 2 S px 125 1.031419 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621465D-01
MO Center= 5.9D-02, 1.6D-01, 3.3D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.594910 3 S py 143 1.430248 2 S py
171 -1.220726 3 S py 134 -1.151864 2 S py
189 -0.935134 3 S dxy 152 0.880099 2 S dxy
16 -0.477683 1 Zn py 28 0.449128 1 Zn py
140 -0.421538 2 S py 177 -0.412764 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745329D-01
MO Center= -1.2D-01, 1.6D-01, -8.1D-08, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469113 2 S pz 181 1.359380 3 S pz
172 -1.096014 3 S pz 135 -1.081469 2 S pz
153 1.000633 2 S dxz 190 -0.871061 3 S dxz
17 -0.467583 1 Zn pz 178 -0.410135 3 S pz
29 0.406909 1 Zn pz 141 -0.383950 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864883D-01
MO Center= -2.9D-01, 1.6D-01, 4.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.455809 1 Zn s 169 -8.632195 3 S s
132 -6.333022 2 S s 170 3.525928 3 S px
125 3.411693 2 S s 59 -2.742899 1 Zn dzz
57 -2.717059 1 Zn dyy 133 -2.466453 2 S px
24 2.006413 1 Zn px 124 -1.288150 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016141D-01
MO Center= 2.3D-01, 1.6D-01, 5.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.216628 1 Zn px 132 7.544881 2 S s
162 -6.483697 3 S s 125 5.987399 2 S s
169 -4.629386 3 S s 7 -3.766334 1 Zn s
133 2.727110 2 S px 161 1.927799 3 S s
124 -1.548712 2 S s 188 1.536619 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682075D-01
MO Center= -9.8D-02, 1.6D-01, -8.7D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699433 1 Zn dxy 180 -1.672477 3 S py
143 1.628101 2 S py 49 -1.256826 1 Zn dxy
152 1.015390 2 S dxy 189 0.916190 3 S dxy
31 0.577299 1 Zn dxy 171 0.526491 3 S py
134 -0.519518 2 S py 37 -0.340880 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778709D-01
MO Center= 1.9D-01, 1.6D-01, 7.9D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680435 1 Zn dxz 181 -1.723992 3 S pz
144 1.532519 2 S pz 50 -1.297039 1 Zn dxz
190 1.020335 3 S dxz 153 0.901708 2 S dxz
32 0.599198 1 Zn dxz 172 0.557935 3 S pz
135 -0.463934 2 S pz 38 -0.347069 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966227D-01
MO Center= 1.7D-02, 1.6D-01, 1.4D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.782027 1 Zn dxx 4 2.594740 1 Zn s
5 2.494643 1 Zn s 169 -2.037167 3 S s
59 1.805856 1 Zn dzz 57 1.793217 1 Zn dyy
132 -1.640791 2 S s 170 1.240816 3 S px
133 -1.070149 2 S px 162 -0.905930 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002317D-01
MO Center= 1.6D-02, 1.6D-01, -3.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710171 1 Zn dyz 58 -1.551055 1 Zn dyz
34 -1.364295 1 Zn dyz 40 0.659602 1 Zn dyz
109 0.275798 1 Zn gxxyz 116 0.275307 1 Zn gyyyz
118 0.274987 1 Zn gyzzz 46 -0.218782 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 5.003596D-01
MO Center= 1.6D-02, 1.6D-01, 4.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.367463 1 Zn dyy 53 -1.342279 1 Zn dzz
57 -0.828245 1 Zn dyy 59 0.722978 1 Zn dzz
35 0.701931 1 Zn dzz 33 -0.662008 1 Zn dyy
41 -0.340906 1 Zn dzz 39 0.318521 1 Zn dyy
162 -0.196771 3 S s 108 0.144550 1 Zn gxxyy
Vector 77 Occ=0.000000D+00 E= 5.435728D-01
MO Center= -4.3D-01, 1.6D-01, 3.5D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 13.538746 2 S s 162 12.608204 3 S s
54 -7.966394 1 Zn dxx 4 6.785948 1 Zn s
5 5.359951 1 Zn s 142 4.369263 2 S px
179 -3.638465 3 S px 59 2.702578 1 Zn dzz
124 -2.711695 2 S s 57 2.685969 1 Zn dyy
Vector 78 Occ=0.000000D+00 E= 5.639985D-01
MO Center= 3.6D-01, 1.6D-01, 1.2D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.045138 3 S s 125 -4.567502 2 S s
179 -3.312589 3 S px 15 -3.070935 1 Zn px
142 -2.563441 2 S px 18 -2.371948 1 Zn px
24 -1.879638 1 Zn px 4 1.717419 1 Zn s
161 -1.701398 3 S s 5 1.628037 1 Zn s
Vector 79 Occ=0.000000D+00 E= 6.054927D-01
MO Center= 8.9D-03, 1.6D-01, -8.8D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.792196 1 Zn dxy 31 -1.293946 1 Zn dxy
55 -1.225506 1 Zn dxy 189 0.748072 3 S dxy
152 0.710485 2 S dxy 37 0.622420 1 Zn dxy
111 0.260695 1 Zn gxyyy 113 0.260261 1 Zn gxyzz
106 0.249727 1 Zn gxxxy 171 0.240253 3 S py
Vector 80 Occ=0.000000D+00 E= 6.139270D-01
MO Center= 4.5D-02, 1.6D-01, 7.4D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.770424 1 Zn dxz 32 -1.280221 1 Zn dxz
56 -1.179781 1 Zn dxz 190 0.788830 3 S dxz
153 0.704442 2 S dxz 38 0.613696 1 Zn dxz
112 0.257756 1 Zn gxyyz 114 0.257319 1 Zn gxzzz
107 0.246251 1 Zn gxxxz 172 0.240810 3 S pz
Vector 81 Occ=0.000000D+00 E= 6.248185D-01
MO Center= 1.2D-01, 1.6D-01, 6.5D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.692846 1 Zn s 54 -12.593596 1 Zn dxx
162 8.971418 3 S s 5 -8.256393 1 Zn s
57 -7.642461 1 Zn dyy 59 -7.642268 1 Zn dzz
125 7.579463 2 S s 4 -6.419326 1 Zn s
3 -3.304975 1 Zn s 179 -3.309721 3 S px
Vector 82 Occ=0.000000D+00 E= 7.502108D-01
MO Center= 1.5D-02, 1.6D-01, 4.0D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.569266 1 Zn fxxy 16 1.553230 1 Zn py
25 -1.392679 1 Zn py 86 -1.386267 1 Zn fyyy
88 -1.382584 1 Zn fyzz 19 0.972832 1 Zn py
13 0.877991 1 Zn py 171 0.380925 3 S py
134 0.366845 2 S py 22 -0.353471 1 Zn py
Vector 83 Occ=0.000000D+00 E= 7.538694D-01
MO Center= 1.5D-02, 1.6D-01, -4.0D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.569262 1 Zn fxxz 17 1.552933 1 Zn pz
26 -1.390651 1 Zn pz 87 -1.388097 1 Zn fyyz
89 -1.383815 1 Zn fzzz 20 0.972303 1 Zn pz
14 0.877837 1 Zn pz 172 0.382827 3 S pz
135 0.365744 2 S pz 23 -0.353459 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 8.124919D-01
MO Center= 4.0D-02, 1.6D-01, 1.1D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.533146 1 Zn px 169 -7.120838 3 S s
132 6.285450 2 S s 170 2.181519 3 S px
15 -1.973351 1 Zn px 133 1.857582 2 S px
80 1.698728 1 Zn fxxx 83 1.667921 1 Zn fxyy
85 1.669687 1 Zn fxzz 125 1.620066 2 S s
Vector 85 Occ=0.000000D+00 E= 9.812590D-01
MO Center= 2.5D-02, 1.6D-01, 7.1D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.927189 1 Zn s 5 4.362939 1 Zn s
54 3.503126 1 Zn dxx 132 -2.810492 2 S s
7 2.636620 1 Zn s 162 2.503713 3 S s
48 -2.470132 1 Zn dxx 125 2.313095 2 S s
169 -2.151009 3 S s 57 1.886658 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.273475D+00
MO Center= -1.6D-01, 1.6D-01, 3.8D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.539176 2 S s 162 -7.707382 3 S s
24 3.152894 1 Zn px 151 -2.782240 2 S dxx
154 -2.784614 2 S dyy 156 -2.784331 2 S dzz
191 2.586695 3 S dyy 188 2.566186 3 S dxx
193 2.570418 3 S dzz 123 -1.137843 2 S s
Vector 87 Occ=0.000000D+00 E= 1.349214D+00
MO Center= 2.4D-01, 1.6D-01, -3.6D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.400398 1 Zn fxxy 180 -1.106627 3 S py
177 1.086831 3 S py 174 -1.001688 3 S py
143 -0.910858 2 S py 140 0.877633 2 S py
137 -0.814731 2 S py 171 0.767393 3 S py
134 0.660997 2 S py 86 -0.549971 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.361519D+00
MO Center= -1.5D-01, 1.6D-01, 3.7D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.446874 1 Zn fxxz 141 1.042462 2 S pz
144 -1.038639 2 S pz 138 -0.961648 2 S pz
181 -0.924381 3 S pz 178 0.866390 3 S pz
175 -0.817440 3 S pz 135 0.726165 2 S pz
172 0.663451 3 S pz 87 -0.596689 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.374638D+00
MO Center= 2.3D-02, 1.6D-01, -1.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.956577 1 Zn fxyz 74 -0.275114 1 Zn fxyz
186 -0.235133 3 S dyz 149 0.220577 2 S dyz
64 0.108762 1 Zn fxyz
Vector 90 Occ=0.000000D+00 E= 1.374681D+00
MO Center= 2.3D-02, 1.6D-01, 1.7D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.988502 1 Zn fxyy 85 -1.967497 1 Zn fxzz
125 -0.237185 2 S s 7 -0.146744 1 Zn s
162 -0.142556 3 S s 73 -0.137373 1 Zn fxyy
75 0.137669 1 Zn fxzz 54 0.131743 1 Zn dxx
148 0.122017 2 S dyy 187 0.120686 3 S dzz
Vector 91 Occ=0.000000D+00 E= 1.382925D+00
MO Center= 1.7D-02, 1.6D-01, -4.0D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.460341 1 Zn fyzz 86 -0.820623 1 Zn fyyy
78 -0.166866 1 Zn fyzz 19 0.073768 1 Zn py
16 -0.069557 1 Zn py 68 0.067895 1 Zn fyzz
76 0.055328 1 Zn fyyy
Vector 92 Occ=0.000000D+00 E= 1.382927D+00
MO Center= 1.7D-02, 1.6D-01, -4.4D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.443928 1 Zn fyyz 89 -0.836727 1 Zn fzzz
77 -0.167810 1 Zn fyyz 20 0.079018 1 Zn pz
67 0.067498 1 Zn fyyz 17 -0.063309 1 Zn pz
79 0.054363 1 Zn fzzz
Vector 93 Occ=0.000000D+00 E= 1.436043D+00
MO Center= 7.7D-02, 1.6D-01, 2.0D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.662894 3 S s 125 12.676489 2 S s
7 6.878169 1 Zn s 54 -6.459259 1 Zn dxx
188 -3.805787 3 S dxx 151 -3.526078 2 S dxx
191 -3.268779 3 S dyy 193 -3.245337 3 S dzz
154 -3.018682 2 S dyy 156 -3.017577 2 S dzz
Vector 94 Occ=0.000000D+00 E= 1.448288D+00
MO Center= -1.5D-01, 1.6D-01, -2.9D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.461956 2 S py 177 -1.394427 3 S py
137 -1.307706 2 S py 174 1.224496 3 S py
143 -1.192734 2 S py 180 1.121644 3 S py
134 0.650752 2 S py 171 -0.597181 3 S py
49 0.432888 1 Zn dxy 55 -0.366204 1 Zn dxy
Vector 95 Occ=0.000000D+00 E= 1.465808D+00
MO Center= -3.2D-02, 1.6D-01, -7.8D-10, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.434230 2 S pz 178 -1.412270 3 S pz
138 -1.269705 2 S pz 175 1.262351 3 S pz
144 -1.147802 2 S pz 181 1.153423 3 S pz
172 -0.622530 3 S pz 135 0.616941 2 S pz
50 0.421874 1 Zn dxz 56 -0.365814 1 Zn dxz
Vector 96 Occ=0.000000D+00 E= 1.554519D+00
MO Center= -1.4D-01, 1.6D-01, 1.7D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.794070 1 Zn s 169 2.212922 3 S s
5 2.138062 1 Zn s 7 -2.028944 1 Zn s
24 -1.916150 1 Zn px 54 1.743966 1 Zn dxx
132 -1.701696 2 S s 142 -1.605232 2 S px
57 1.413211 1 Zn dyy 59 1.411146 1 Zn dzz
Vector 97 Occ=0.000000D+00 E= 1.597465D+00
MO Center= 1.2D-01, 1.6D-01, -1.5D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.496614 1 Zn s 5 11.267531 1 Zn s
7 -9.499541 1 Zn s 54 8.786182 1 Zn dxx
57 7.446971 1 Zn dyy 59 7.449062 1 Zn dzz
3 6.988864 1 Zn s 48 5.954313 1 Zn dxx
51 5.187109 1 Zn dyy 53 5.184398 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.598964D+00
MO Center= -9.7D-02, 1.6D-01, 7.3D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.747997 1 Zn fxxy 140 -1.133257 2 S py
177 -1.072602 3 S py 137 0.932587 2 S py
143 0.932309 2 S py 174 0.861697 3 S py
180 0.865838 3 S py 134 -0.612739 2 S py
171 -0.582735 3 S py 88 -0.510971 1 Zn fyzz
Vector 99 Occ=0.000000D+00 E= 1.611620D+00
MO Center= 1.8D-01, 1.6D-01, 4.7D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.715842 1 Zn fxxz 178 -1.218173 3 S pz
141 -1.028640 2 S pz 175 0.995156 3 S pz
181 0.974191 3 S pz 144 0.855886 2 S pz
138 0.839876 2 S pz 172 -0.644384 3 S pz
135 -0.573470 2 S pz 89 -0.497826 1 Zn fzzz
Vector 100 Occ=0.000000D+00 E= 1.842340D+00
MO Center= -7.3D-02, 1.6D-01, -1.3D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.091231 1 Zn dxx 48 2.914999 1 Zn dxx
162 -2.498956 3 S s 139 -2.149166 2 S px
176 2.054720 3 S px 4 2.014399 1 Zn s
125 -1.943733 2 S s 3 1.459191 1 Zn s
136 1.136951 2 S px 173 -1.087247 3 S px
Vector 101 Occ=0.000000D+00 E= 1.879972D+00
MO Center= -1.7D+00, 1.7D-01, -4.9D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.794920 2 S dyz 155 -1.139184 2 S dyz
84 -0.678369 1 Zn fxyz 186 -0.618684 3 S dyz
192 0.389724 3 S dyz 58 0.090934 1 Zn dyz
Vector 102 Occ=0.000000D+00 E= 1.880356D+00
MO Center= -1.8D+00, 1.7D-01, -8.0D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.922182 2 S dyy 150 -0.900969 2 S dzz
154 -0.617210 2 S dyy 156 0.540528 2 S dzz
85 0.384241 1 Zn fxzz 83 -0.272485 1 Zn fxyy
185 -0.263553 3 S dyy 187 0.257164 3 S dzz
193 -0.181584 3 S dzz 169 -0.164552 3 S s
Vector 103 Occ=0.000000D+00 E= 1.887253D+00
MO Center= 1.7D+00, 1.5D-01, -1.6D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.802762 3 S dyz 192 -1.157288 3 S dyz
149 0.646837 2 S dyz 155 -0.418980 2 S dyz
84 0.358461 1 Zn fxyz 58 0.188508 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 1.888565D+00
MO Center= 1.7D+00, 1.5D-01, 1.7D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.911378 3 S dyy 187 -0.880382 3 S dzz
193 0.630212 3 S dzz 169 0.579206 3 S s
191 -0.519653 3 S dyy 24 -0.478438 1 Zn px
48 -0.449584 1 Zn dxx 139 0.445293 2 S px
85 -0.399246 1 Zn fxzz 7 -0.394870 1 Zn s
Vector 105 Occ=0.000000D+00 E= 1.962146D+00
MO Center= 2.6D-01, 1.6D-01, -1.2D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.087272 1 Zn px 169 -4.050721 3 S s
132 3.840968 2 S s 83 2.170390 1 Zn fxyy
125 2.158872 2 S s 85 2.133922 1 Zn fxzz
176 -1.737210 3 S px 15 -1.395212 1 Zn px
18 -1.046142 1 Zn px 142 0.976662 2 S px
Vector 106 Occ=0.000000D+00 E= 2.023239D+00
MO Center= -6.3D-01, 1.6D-01, -1.9D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.478952 2 S dxy 152 -1.238689 2 S dxy
81 1.075781 1 Zn fxxy 183 -1.045236 3 S dxy
189 0.904397 3 S dxy 86 -0.441441 1 Zn fyyy
88 -0.442480 1 Zn fyzz 16 0.248398 1 Zn py
19 0.231071 1 Zn py 177 -0.154904 3 S py
Vector 107 Occ=0.000000D+00 E= 2.029026D+00
MO Center= -1.7D+00, 1.7D-01, 4.7D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.785078 2 S dxz 153 -1.518114 2 S dxz
82 0.946491 1 Zn fxxz 184 -0.446653 3 S dxz
87 -0.387382 1 Zn fyyz 89 -0.388232 1 Zn fzzz
56 -0.366932 1 Zn dxz 190 0.368748 3 S dxz
50 -0.310187 1 Zn dxz 38 -0.280484 1 Zn dxz
Vector 108 Occ=0.000000D+00 E= 2.041324D+00
MO Center= 6.1D-01, 1.6D-01, 6.7D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.546854 3 S dxy 189 -1.391711 3 S dxy
146 1.146723 2 S dxy 152 -1.031299 2 S dxy
37 -0.966590 1 Zn dxy 49 -0.918272 1 Zn dxy
31 0.890905 1 Zn dxy 55 -0.643712 1 Zn dxy
180 0.449841 3 S py 143 -0.406526 2 S py
Vector 109 Occ=0.000000D+00 E= 2.063103D+00
MO Center= 1.7D+00, 1.5D-01, -4.1D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.808907 3 S dxz 190 -1.613592 3 S dxz
38 -1.056422 1 Zn dxz 32 0.958905 1 Zn dxz
50 -0.938665 1 Zn dxz 147 0.557449 2 S dxz
153 -0.543133 2 S dxz 82 -0.512740 1 Zn fxxz
56 -0.507947 1 Zn dxz 181 0.399228 3 S pz
Vector 110 Occ=0.000000D+00 E= 2.084234D+00
MO Center= 1.7D-02, 1.6D-01, -1.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.678398 1 Zn dyz 34 -3.924006 1 Zn dyz
52 2.358957 1 Zn dyz 109 1.509840 1 Zn gxxyz
116 1.508783 1 Zn gyyyz 118 1.510170 1 Zn gyzzz
46 -1.369988 1 Zn dyz 58 -0.786674 1 Zn dyz
94 0.212867 1 Zn gxxyz 101 0.213409 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.084278D+00
MO Center= 1.7D-02, 1.6D-01, 2.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.347344 1 Zn dyy 41 -2.330976 1 Zn dzz
33 -1.966843 1 Zn dyy 35 1.957113 1 Zn dzz
51 1.176928 1 Zn dyy 53 -1.182089 1 Zn dzz
115 0.757631 1 Zn gyyyy 108 0.753352 1 Zn gxxyy
110 -0.756457 1 Zn gxxzz 119 -0.751810 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.160137D+00
MO Center= 3.8D-02, 1.6D-01, -2.0D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.809846 1 Zn dxy 31 -4.081792 1 Zn dxy
49 2.742749 1 Zn dxy 111 1.540992 1 Zn gxyyy
113 1.542669 1 Zn gxyzz 106 1.530457 1 Zn gxxxy
43 -1.411902 1 Zn dxy 55 -1.354669 1 Zn dxy
180 0.304576 3 S py 143 -0.298970 2 S py
Vector 113 Occ=0.000000D+00 E= 2.165252D+00
MO Center= 5.9D-02, 1.6D-01, 2.0D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.782336 1 Zn dxz 32 -4.057117 1 Zn dxz
50 2.720997 1 Zn dxz 112 1.530029 1 Zn gxyyz
114 1.531706 1 Zn gxzzz 107 1.521322 1 Zn gxxxz
44 -1.403606 1 Zn dxz 56 -1.367451 1 Zn dxz
184 0.320285 3 S dxz 181 0.316395 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.219169D+00
MO Center= -2.6D-02, 1.6D-01, 2.8D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.722203 1 Zn dxx 4 -3.707997 1 Zn s
5 -3.264404 1 Zn s 176 2.423759 3 S px
139 -2.404412 2 S px 162 -2.331413 3 S s
125 -2.216219 2 S s 36 2.151192 1 Zn dxx
35 1.840679 1 Zn dzz 33 1.821638 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.314100D+00
MO Center= 5.8D-02, 1.6D-01, 9.2D-11, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.329857 1 Zn px 162 -2.267270 3 S s
125 2.045180 2 S s 18 1.780506 1 Zn px
85 -1.787814 1 Zn fxzz 83 -1.777844 1 Zn fxyy
176 1.580141 3 S px 139 1.282472 2 S px
188 -1.262824 3 S dxx 161 1.109439 3 S s
Vector 116 Occ=0.000000D+00 E= 2.473868D+00
MO Center= 4.6D-02, 1.6D-01, -1.4D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.429771 3 S s 125 4.166906 2 S s
54 -3.899960 1 Zn dxx 36 2.437705 1 Zn dxx
30 -2.245640 1 Zn dxx 7 -2.231933 1 Zn s
169 1.810136 3 S s 161 -1.535616 3 S s
132 1.376908 2 S s 179 -1.381772 3 S px
Vector 117 Occ=0.000000D+00 E= 3.578156D+00
MO Center= -2.0D-01, 1.6D-01, -2.6D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.509104 2 S s 124 5.469402 2 S s
161 -4.933575 3 S s 162 -4.952402 3 S s
151 -2.559312 2 S dxx 154 -2.512392 2 S dyy
156 -2.512374 2 S dzz 188 2.319591 3 S dxx
191 2.267682 3 S dyy 193 2.263330 3 S dzz
Vector 118 Occ=0.000000D+00 E= 3.692102D+00
MO Center= 1.3D-01, 1.6D-01, -1.6D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.732553 3 S s 125 8.159375 2 S s
7 5.769418 1 Zn s 161 5.284285 3 S s
124 4.973693 2 S s 54 -3.926078 1 Zn dxx
188 -3.280012 3 S dxx 191 -3.116946 3 S dyy
193 -3.112483 3 S dzz 151 -3.091415 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.736657D+00
MO Center= 1.7D-02, 1.6D-01, 2.4D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.465420 1 Zn fxxy 76 1.413140 1 Zn fyyy
78 1.408540 1 Zn fyzz 13 -1.218686 1 Zn py
86 -0.937087 1 Zn fyyy 88 -0.935170 1 Zn fyzz
81 -0.923829 1 Zn fxxy 16 0.543856 1 Zn py
25 -0.510104 1 Zn py 22 -0.398870 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.739802D+00
MO Center= 1.7D-02, 1.6D-01, -2.2D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.465081 1 Zn fxxz 77 1.414889 1 Zn fyyz
79 1.410284 1 Zn fzzz 14 -1.217803 1 Zn pz
87 -0.938403 1 Zn fyyz 89 -0.936478 1 Zn fzzz
82 -0.925047 1 Zn fxxz 17 0.544333 1 Zn pz
26 -0.510015 1 Zn pz 23 -0.398275 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 3.940637D+00
MO Center= 5.8D-02, 1.6D-01, 2.0D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.359254 1 Zn px 132 1.692874 2 S s
162 -1.646633 3 S s 169 -1.640499 3 S s
161 -1.589080 3 S s 73 -1.519743 1 Zn fxyy
75 -1.511317 1 Zn fxzz 70 -1.240833 1 Zn fxxx
124 1.240724 2 S s 125 1.241925 2 S s
Vector 122 Occ=0.000000D+00 E= 4.192770D+00
MO Center= 9.6D-03, 1.6D-01, -8.5D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.477069 1 Zn s 3 14.641511 1 Zn s
48 11.370426 1 Zn dxx 51 11.008927 1 Zn dyy
53 11.008673 1 Zn dzz 6 -10.599933 1 Zn s
5 9.306506 1 Zn s 7 -6.327183 1 Zn s
54 6.209698 1 Zn dxx 57 6.139253 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.665318D+00
MO Center= 1.7D-02, 1.6D-01, 1.8D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836240 1 Zn fyyz 87 -1.564347 1 Zn fyyz
79 -0.943941 1 Zn fzzz 89 0.525015 1 Zn fzzz
67 0.158602 1 Zn fyyz 69 -0.052947 1 Zn fzzz
20 -0.038669 1 Zn pz 17 0.034102 1 Zn pz
74 0.025495 1 Zn fxyz
Vector 124 Occ=0.000000D+00 E= 4.665318D+00
MO Center= 1.7D-02, 1.6D-01, 1.7D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.834641 1 Zn fyzz 88 -1.563108 1 Zn fyzz
76 -0.945540 1 Zn fyyy 86 0.526254 1 Zn fyyy
68 0.158626 1 Zn fyzz 66 -0.052924 1 Zn fyyy
19 -0.038839 1 Zn py 16 0.034696 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.675356D+00
MO Center= 1.7D-02, 1.6D-01, 1.1D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635295 1 Zn fxyz 84 -2.583006 1 Zn fxyz
64 0.259641 1 Zn fxyz 192 0.083080 3 S dyz
155 -0.074371 2 S dyz 186 -0.044164 3 S dyz
149 0.040893 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.675365D+00
MO Center= 1.7D-02, 1.6D-01, 3.3D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.319652 1 Zn fxyy 75 -2.315617 1 Zn fxzz
83 -1.295581 1 Zn fxyy 85 1.287433 1 Zn fxzz
63 0.129852 1 Zn fxyy 65 -0.129788 1 Zn fxzz
191 0.044107 3 S dyy 193 -0.038987 3 S dzz
154 -0.038511 2 S dyy 156 0.035873 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.790551D+00
MO Center= 1.8D-02, 1.6D-01, -6.3D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.968961 1 Zn fxxy 81 -1.802110 1 Zn fxxy
78 -0.770054 1 Zn fyzz 76 -0.758235 1 Zn fyyy
88 0.561569 1 Zn fyzz 86 0.555003 1 Zn fyyy
189 -0.278493 3 S dxy 152 0.256496 2 S dxy
61 0.169466 1 Zn fxxy 177 0.140695 3 S py
Vector 128 Occ=0.000000D+00 E= 4.793584D+00
MO Center= 1.8D-02, 1.6D-01, 6.3D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.969115 1 Zn fxxz 82 -1.803275 1 Zn fxxz
79 -0.764108 1 Zn fzzz 77 -0.752651 1 Zn fyyz
89 0.558748 1 Zn fzzz 87 0.552386 1 Zn fyyz
190 -0.279889 3 S dxz 153 0.256380 2 S dxz
62 0.169524 1 Zn fxxz 178 0.141830 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.092469D+00
MO Center= 1.6D-02, 1.6D-01, -1.3D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.977699 1 Zn fxyy 85 1.985088 1 Zn fxzz
75 -1.717850 1 Zn fxzz 73 -1.705001 1 Zn fxyy
70 1.469977 1 Zn fxxx 15 -1.189955 1 Zn px
24 1.181306 1 Zn px 169 -1.078971 3 S s
162 1.067651 3 S s 132 0.912895 2 S s
Vector 130 Occ=0.000000D+00 E= 5.992983D+00
MO Center= 1.7D-02, 1.6D-01, -3.1D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.289767 1 Zn dyz 40 -3.932305 1 Zn dyz
109 -3.377520 1 Zn gxxyz 116 -3.392699 1 Zn gyyyz
118 -3.388724 1 Zn gyzzz 46 1.671720 1 Zn dyz
52 -1.348069 1 Zn dyz 58 0.400146 1 Zn dyz
94 -0.064924 1 Zn gxxyz 103 -0.062748 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 5.992995D+00
MO Center= 1.7D-02, 1.6D-01, -1.2D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.650314 1 Zn dyy 35 -2.639443 1 Zn dzz
39 -1.978169 1 Zn dyy 41 1.954136 1 Zn dzz
115 -1.704819 1 Zn gyyyy 108 -1.694386 1 Zn gxxyy
110 1.683100 1 Zn gxxzz 119 1.685880 1 Zn gzzzz
45 0.843790 1 Zn dyy 47 -0.827926 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.051123D+00
MO Center= 1.6D-02, 1.6D-01, -2.7D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519220 1 Zn dxy 37 -4.160906 1 Zn dxy
111 -3.509180 1 Zn gxyyy 113 -3.504053 1 Zn gxyzz
106 -3.414448 1 Zn gxxxy 43 1.752814 1 Zn dxy
49 -1.619983 1 Zn dxy 55 0.663240 1 Zn dxy
180 -0.110817 3 S py 143 0.108567 2 S py
Vector 133 Occ=0.000000D+00 E= 6.054340D+00
MO Center= 1.6D-02, 1.6D-01, 2.7D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.520386 1 Zn dxz 38 -4.162074 1 Zn dxz
112 -3.511398 1 Zn gxyyz 114 -3.506266 1 Zn gxzzz
107 -3.415633 1 Zn gxxxz 44 1.753279 1 Zn dxz
50 -1.620744 1 Zn dxz 56 0.663481 1 Zn dxz
181 -0.110807 3 S pz 144 0.108671 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.213406D+00
MO Center= 1.9D-02, 1.6D-01, -1.4D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.596127 1 Zn dxx 36 -2.869659 1 Zn dxx
54 2.280887 1 Zn dxx 162 -2.187633 3 S s
105 -2.104759 1 Zn gxxxx 117 2.107142 1 Zn gyyzz
125 -1.907473 2 S s 35 -1.806421 1 Zn dzz
33 -1.787464 1 Zn dyy 48 -1.519447 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.082399D+00
MO Center= 1.7D-02, 1.6D-01, -1.4D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.910292 1 Zn gyyzz 115 -0.851771 1 Zn gyyyy
102 -0.713386 1 Zn gyyzz 119 -0.693505 1 Zn gzzzz
108 0.550960 1 Zn gxxyy 4 -0.460819 1 Zn s
110 -0.414916 1 Zn gxxzz 48 -0.170492 1 Zn dxx
51 -0.166858 1 Zn dyy 53 -0.167507 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.082424D+00
MO Center= 1.7D-02, 1.6D-01, -1.6D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.387053 1 Zn gyyyz 118 -3.067617 1 Zn gyzzz
109 -0.974749 1 Zn gxxyz 101 -0.521608 1 Zn gyyyz
103 0.471466 1 Zn gyzzz 94 0.149567 1 Zn gxxyz
112 0.054363 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.084417D+00
MO Center= 1.7D-02, 1.6D-01, -3.0D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.736098 1 Zn gxyzz 111 -2.454201 1 Zn gxyyy
98 -1.035179 1 Zn gxyzz 96 0.378864 1 Zn gxyyy
106 0.223355 1 Zn gxxxy 108 -0.036987 1 Zn gxxyy
91 -0.033004 1 Zn gxxxy 110 0.030271 1 Zn gxxzz
117 -0.030227 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.084424D+00
MO Center= 1.7D-02, 1.6D-01, -1.1D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.027249 1 Zn gxyyz 114 -2.168502 1 Zn gxzzz
97 -1.082323 1 Zn gxyyz 99 0.332558 1 Zn gxzzz
107 -0.186572 1 Zn gxxxz 109 0.067141 1 Zn gxxyz
116 -0.031714 1 Zn gyyyz 92 0.027526 1 Zn gxxxz
Vector 139 Occ=0.000000D+00 E= 7.085043D+00
MO Center= 1.8D-02, 1.6D-01, -1.7D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.695341 1 Zn gxxyy 110 -3.628710 1 Zn gxxzz
119 0.702954 1 Zn gzzzz 117 -0.659109 1 Zn gyyzz
93 -0.575820 1 Zn gxxyy 95 0.550284 1 Zn gxxzz
115 -0.512092 1 Zn gyyyy 104 -0.111828 1 Zn gzzzz
102 0.095042 1 Zn gyyzz 100 0.076141 1 Zn gyyyy
Vector 140 Occ=0.000000D+00 E= 7.085062D+00
MO Center= 1.8D-02, 1.6D-01, -9.1D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.323704 1 Zn gxxyz 118 -1.643940 1 Zn gyzzz
94 -1.126050 1 Zn gxxyz 116 -0.786047 1 Zn gyyyz
103 0.253933 1 Zn gyzzz 101 0.121986 1 Zn gyyyz
112 -0.077749 1 Zn gxyyz 107 0.032822 1 Zn gxxxz
Vector 141 Occ=0.000000D+00 E= 7.095812D+00
MO Center= 1.8D-02, 1.6D-01, 8.0D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.548162 1 Zn gxxxy 113 -2.963438 1 Zn gxyzz
111 -2.388374 1 Zn gxyyy 91 -0.528814 1 Zn gxxxy
98 0.470499 1 Zn gxyzz 96 0.382097 1 Zn gxyyy
31 -0.145294 1 Zn dxy 37 0.123226 1 Zn dxy
49 0.092326 1 Zn dxy 189 0.083913 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.098088D+00
MO Center= 1.8D-02, 1.6D-01, -7.3D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.549908 1 Zn gxxxz 114 -2.654498 1 Zn gxzzz
112 -2.174654 1 Zn gxyyz 92 -0.529136 1 Zn gxxxz
99 0.422809 1 Zn gxzzz 97 0.349060 1 Zn gxyyz
32 -0.144505 1 Zn dxz 38 0.122777 1 Zn dxz
50 0.092300 1 Zn dxz 190 0.084287 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.178700D+00
MO Center= 1.7D-02, 1.6D-01, 2.6D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.870321 1 Zn gxxzz 108 2.759927 1 Zn gxxyy
105 -1.511374 1 Zn gxxxx 117 -0.979062 1 Zn gyyzz
3 0.745149 1 Zn s 48 -0.668831 1 Zn dxx
4 0.645740 1 Zn s 5 0.645052 1 Zn s
95 -0.608838 1 Zn gxxzz 93 -0.591970 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.045230D+00
MO Center= 1.8D-02, 1.6D-01, -4.0D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.384271 1 Zn s 3 27.334461 1 Zn s
6 -24.372154 1 Zn s 48 20.214233 1 Zn dxx
51 19.800376 1 Zn dyy 53 19.799891 1 Zn dzz
108 -17.454352 1 Zn gxxyy 110 -17.455852 1 Zn gxxzz
117 -17.449142 1 Zn gyyzz 39 -11.917567 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.202404D+01
MO Center= -9.0D-01, 1.6D-01, 8.3D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.308202 2 S s 125 3.222072 2 S s
161 -2.828168 3 S s 122 -2.668865 2 S s
145 -2.034834 2 S dxx 148 -2.025969 2 S dyy
150 -2.025626 2 S dzz 159 1.737529 3 S s
162 -1.692997 3 S s 154 -1.507830 2 S dyy
Vector 146 Occ=0.000000D+00 E= 1.208652D+01
MO Center= 8.8D-01, 1.5D-01, 2.9D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.387886 3 S s 161 4.237023 3 S s
125 3.250983 2 S s 124 2.742819 2 S s
159 -2.668821 3 S s 7 2.236868 1 Zn s
182 -2.085314 3 S dxx 185 -2.080140 3 S dyy
187 -2.081654 3 S dzz 122 -1.736997 2 S s
Vector 147 Occ=0.000000D+00 E= 1.542231D+01
MO Center= 1.6D-02, 1.6D-01, 5.0D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.530608 1 Zn gxxyy 115 1.515217 1 Zn gyyyy
119 -1.461564 1 Zn gzzzz 110 -1.445210 1 Zn gxxzz
39 1.354311 1 Zn dyy 41 -1.320317 1 Zn dzz
95 0.935384 1 Zn gxxzz 104 0.927633 1 Zn gzzzz
100 -0.922968 1 Zn gyyyy 93 -0.912268 1 Zn gxxyy
Vector 148 Occ=0.000000D+00 E= 1.542232D+01
MO Center= 1.6D-02, 1.6D-01, 1.5D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.975893 1 Zn gxxyz 116 2.977083 1 Zn gyyyz
118 2.976625 1 Zn gyzzz 40 2.674689 1 Zn dyz
94 -1.847701 1 Zn gxxyz 101 -1.851278 1 Zn gyyyz
103 -1.850013 1 Zn gyzzz 34 -1.482614 1 Zn dyz
52 0.677142 1 Zn dyz 46 0.423854 1 Zn dyz
Vector 149 Occ=0.000000D+00 E= 1.546406D+01
MO Center= -1.4D-01, 1.6D-01, 3.0D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 7.911648 1 Zn py 22 6.746116 1 Zn py
71 -5.487992 1 Zn fxxy 76 -5.470346 1 Zn fyyy
78 -5.469008 1 Zn fyzz 16 4.085999 1 Zn py
81 -3.577558 1 Zn fxxy 86 -3.584361 1 Zn fyyy
88 -3.584906 1 Zn fyzz 19 2.834305 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.546613D+01
MO Center= -1.5D-01, 1.6D-01, -3.1D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.256546 1 Zn pz 23 7.040268 1 Zn pz
72 -5.728595 1 Zn fxxz 77 -5.709230 1 Zn fyyz
79 -5.707857 1 Zn fzzz 17 4.264148 1 Zn pz
82 -3.733112 1 Zn fxxz 87 -3.740501 1 Zn fyyz
89 -3.741065 1 Zn fzzz 20 2.957930 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.546769D+01
MO Center= 1.8D-01, 1.6D-01, 3.2D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.079465 1 Zn py 22 10.300270 1 Zn py
71 -8.389239 1 Zn fxxy 76 -8.349872 1 Zn fyyy
78 -8.347509 1 Zn fyzz 16 6.237222 1 Zn py
81 -5.461742 1 Zn fxxy 86 -5.472297 1 Zn fyyy
88 -5.473248 1 Zn fyzz 19 4.326680 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.547020D+01
MO Center= 1.8D-01, 1.6D-01, -3.6D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.845984 1 Zn pz 23 10.101213 1 Zn pz
72 -8.228540 1 Zn fxxz 77 -8.189330 1 Zn fyyz
79 -8.187037 1 Zn fzzz 17 6.116620 1 Zn pz
82 -5.355572 1 Zn fxxz 87 -5.366185 1 Zn fyyz
89 -5.367115 1 Zn fzzz 20 4.243095 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.556928D+01
MO Center= -3.6D-02, 1.6D-01, -6.7D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.047958 1 Zn px 21 12.067559 1 Zn px
73 -9.965035 1 Zn fxyy 75 -9.949340 1 Zn fxzz
70 -9.664192 1 Zn fxxx 15 7.192562 1 Zn px
80 -6.316739 1 Zn fxxx 83 -6.216047 1 Zn fxyy
85 -6.222506 1 Zn fxzz 18 4.890227 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.558495D+01
MO Center= 4.3D-02, 1.6D-01, -5.3D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.239355 1 Zn gyyzz 48 -1.621484 1 Zn dxx
119 1.626946 1 Zn gzzzz 115 1.612526 1 Zn gyyyy
6 1.543303 1 Zn s 12 1.402527 1 Zn px
36 -1.390006 1 Zn dxx 41 1.382818 1 Zn dzz
39 1.369990 1 Zn dyy 35 -1.274807 1 Zn dzz
Vector 155 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, -2.1D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.609982 1 Zn fyyz 77 -1.490490 1 Zn fyyz
69 -0.866787 1 Zn fzzz 87 0.623618 1 Zn fyyz
79 0.512835 1 Zn fzzz 89 -0.197368 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.560502D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.605123 1 Zn fyzz 78 -1.514935 1 Zn fyzz
66 -0.871645 1 Zn fyyy 88 0.605465 1 Zn fyzz
76 0.488388 1 Zn fyyy 86 -0.215520 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.7D-02, 1.6D-01, -3.7D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.137969 1 Zn fxyy 65 -2.120470 1 Zn fxzz
75 1.299883 1 Zn fxzz 73 -1.158977 1 Zn fxyy
83 0.557720 1 Zn fxyy 85 -0.457219 1 Zn fxzz
12 -0.106729 1 Zn px 21 -0.090451 1 Zn px
70 0.076057 1 Zn fxxx 15 -0.056110 1 Zn px
Vector 158 Occ=0.000000D+00 E= 1.561269D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258585 1 Zn fxyz 74 -2.458942 1 Zn fxyz
84 1.014971 1 Zn fxyz 192 -0.026404 3 S dyz
Vector 159 Occ=0.000000D+00 E= 1.564530D+01
MO Center= 4.3D-02, 1.6D-01, -2.3D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.712442 1 Zn gxxyy 110 7.727881 1 Zn gxxzz
117 7.272180 1 Zn gyyzz 6 7.119294 1 Zn s
4 -4.771048 1 Zn s 30 -4.107329 1 Zn dxx
105 4.089028 1 Zn gxxxx 33 -3.791820 1 Zn dyy
35 -3.800080 1 Zn dzz 51 -3.700776 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.566905D+01
MO Center= 1.6D-02, 1.6D-01, 7.6D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.707015 1 Zn fxxy 71 -1.357854 1 Zn fxxy
81 0.867045 1 Zn fxxy 68 -0.668211 1 Zn fyzz
66 -0.659302 1 Zn fyyy 78 0.649205 1 Zn fyzz
76 0.644030 1 Zn fyyy 13 -0.337062 1 Zn py
22 -0.308759 1 Zn py 16 -0.155373 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.567114D+01
MO Center= 1.6D-02, 1.6D-01, -7.4D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707656 1 Zn fxxz 72 -1.348258 1 Zn fxxz
82 0.873668 1 Zn fxxz 69 -0.663170 1 Zn fzzz
67 -0.654632 1 Zn fyyz 79 0.656401 1 Zn fzzz
77 0.651441 1 Zn fyyz 14 -0.351190 1 Zn pz
23 -0.320845 1 Zn pz 17 -0.162734 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.584040D+01
MO Center= 1.8D-02, 1.6D-01, 3.5D-12, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.998342 1 Zn px 70 -2.689856 1 Zn fxxx
21 2.342884 1 Zn px 83 -2.046044 1 Zn fxyy
85 -2.050548 1 Zn fxzz 15 1.889019 1 Zn px
65 -1.734104 1 Zn fxzz 63 -1.715447 1 Zn fxyy
18 1.294248 1 Zn px 60 0.989257 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.703159D+01
MO Center= -1.0D+00, 1.6D-01, -1.3D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.172739 2 S py 127 -1.032044 2 S py
137 -0.810943 2 S py 167 -0.720696 3 S py
164 0.634590 3 S py 140 0.501698 2 S py
174 0.495480 3 S py 143 -0.343550 2 S py
177 -0.302634 3 S py 134 0.198306 2 S py
Vector 164 Occ=0.000000D+00 E= 1.703515D+01
MO Center= -1.8D+00, 1.7D-01, 9.7D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.310365 2 S pz 128 -1.152685 2 S pz
138 -0.907355 2 S pz 141 0.563979 2 S pz
168 -0.422618 3 S pz 144 -0.392594 2 S pz
165 0.372560 3 S pz 175 0.288482 3 S pz
135 0.235521 2 S pz 178 -0.171776 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.705708D+01
MO Center= 9.9D-01, 1.5D-01, 5.7D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.173971 3 S py 164 -1.031755 3 S py
174 -0.816663 3 S py 130 0.721969 2 S py
127 -0.634166 2 S py 177 0.517035 3 S py
137 -0.504915 2 S py 180 -0.376769 3 S py
140 0.323278 2 S py 171 0.252408 3 S py
Vector 166 Occ=0.000000D+00 E= 1.707401D+01
MO Center= 1.8D+00, 1.5D-01, -3.0D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.311215 3 S pz 165 -1.152568 3 S pz
175 -0.911357 3 S pz 178 0.574025 3 S pz
131 0.424174 2 S pz 181 -0.412289 3 S pz
128 -0.372071 2 S pz 138 -0.298788 2 S pz
172 0.267765 3 S pz 141 0.195446 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.725406D+01
MO Center= -5.0D-01, 1.6D-01, 1.6D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.098070 2 S px 24 1.049200 1 Zn px
169 -1.005011 3 S s 126 0.949662 2 S px
12 -0.890212 1 Zn px 166 -0.871010 3 S px
132 0.859330 2 S s 136 0.849013 2 S px
163 0.754810 3 S px 139 -0.713273 2 S px
Vector 168 Occ=0.000000D+00 E= 1.744251D+01
MO Center= 4.9D-01, 1.6D-01, 4.0D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.562476 3 S s 125 1.438943 2 S s
166 -1.111653 3 S px 54 -0.990049 1 Zn dxx
176 -0.962435 3 S px 163 0.950653 3 S px
173 0.919614 3 S px 129 0.884625 2 S px
139 0.786992 2 S px 126 -0.754959 2 S px
Vector 169 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.748048 1 Zn gyyzz 117 -3.113121 1 Zn gyyzz
100 -0.988621 1 Zn gyyyy 104 -0.924983 1 Zn gzzzz
115 0.545422 1 Zn gyyyy 119 0.511169 1 Zn gzzzz
93 0.196492 1 Zn gxxyy 95 -0.187455 1 Zn gxxzz
110 0.117355 1 Zn gxxzz 108 -0.091936 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.934792D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.894251 1 Zn gyyyz 103 -3.767458 1 Zn gyzzz
116 -2.118993 1 Zn gyyyz 118 2.050750 1 Zn gyzzz
94 -0.382496 1 Zn gxxyz 109 0.208501 1 Zn gxxyz
97 0.055202 1 Zn gxyyz 112 -0.030041 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.935024D+01
MO Center= 1.7D-02, 1.6D-01, -2.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.932772 1 Zn gxyzz 113 -4.318300 1 Zn gxyzz
96 -2.892526 1 Zn gxyyy 111 1.573092 1 Zn gxyyy
91 0.249892 1 Zn gxxxy 106 -0.137468 1 Zn gxxxy
93 -0.042284 1 Zn gxxyy 95 0.035605 1 Zn gxxzz
102 -0.035176 1 Zn gyyzz
Vector 172 Occ=0.000000D+00 E= 1.935024D+01
MO Center= 1.7D-02, 1.6D-01, -2.4D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.276683 1 Zn gxyyz 112 -4.503432 1 Zn gxyyz
99 -2.555174 1 Zn gxzzz 114 1.391530 1 Zn gxzzz
92 -0.205166 1 Zn gxxxz 107 0.112907 1 Zn gxxxz
94 0.077059 1 Zn gxxyz 109 -0.041946 1 Zn gxxyz
101 -0.036844 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.935145D+01
MO Center= 1.7D-02, 1.6D-01, -2.2D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.412557 1 Zn gxxyy 95 -4.273830 1 Zn gxxzz
108 -2.403256 1 Zn gxxyy 110 2.324771 1 Zn gxxzz
104 0.756870 1 Zn gzzzz 100 -0.689990 1 Zn gyyyy
119 -0.412845 1 Zn gzzzz 115 0.373982 1 Zn gyyyy
102 -0.271917 1 Zn gyyzz 117 0.145557 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.935147D+01
MO Center= 1.7D-02, 1.6D-01, -9.8D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.687888 1 Zn gxxyz 109 -4.728846 1 Zn gxxyz
103 -1.615858 1 Zn gyzzz 101 -1.278362 1 Zn gyyyz
118 0.878819 1 Zn gyzzz 116 0.695108 1 Zn gyyyz
97 -0.095176 1 Zn gxyyz 112 0.051795 1 Zn gxyyz
92 0.038912 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.935834D+01
MO Center= 1.7D-02, 1.6D-01, -1.3D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.098933 1 Zn gxxxy 98 -3.557639 1 Zn gxyzz
96 -2.897549 1 Zn gxyyy 106 -2.250517 1 Zn gxxxy
113 1.923339 1 Zn gxyzz 111 1.564036 1 Zn gxyyy
93 -0.093750 1 Zn gxxyy 108 0.050858 1 Zn gxxyy
37 -0.037332 1 Zn dxy 189 -0.035084 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.936012D+01
MO Center= 1.7D-02, 1.6D-01, 2.5D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.101757 1 Zn gxxxz 99 -3.200285 1 Zn gxzzz
97 -2.658363 1 Zn gxyyz 107 -2.251981 1 Zn gxxxz
114 1.729022 1 Zn gxzzz 112 1.434027 1 Zn gxyyz
94 -0.078916 1 Zn gxxyz 109 0.043098 1 Zn gxxyz
38 -0.037292 1 Zn dxz 190 -0.035149 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.941196D+01
MO Center= 1.7D-02, 1.6D-01, 1.1D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.936803 1 Zn gxxzz 93 3.778768 1 Zn gxxyy
110 -2.205336 1 Zn gxxzz 108 -2.119238 1 Zn gxxyy
90 -1.323942 1 Zn gxxxx 102 -0.990200 1 Zn gyyzz
105 0.755019 1 Zn gxxxx 104 -0.509140 1 Zn gzzzz
48 0.497427 1 Zn dxx 100 -0.482871 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.488828D+01
MO Center= 1.7D-02, 1.6D-01, -3.0D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073096 1 Zn py 71 -4.078253 1 Zn fxxy
76 -4.082819 1 Zn fyyy 78 -4.082832 1 Zn fyzz
61 -3.744934 1 Zn fxxy 66 -3.743183 1 Zn fyyy
68 -3.743204 1 Zn fyzz 22 2.948054 1 Zn py
10 1.761049 1 Zn py 16 1.751352 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.489006D+01
MO Center= 1.7D-02, 1.6D-01, 3.0D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073528 1 Zn pz 72 -4.078535 1 Zn fxxz
77 -4.083117 1 Zn fyyz 79 -4.083086 1 Zn fzzz
62 -3.744982 1 Zn fxxz 67 -3.743212 1 Zn fyyz
69 -3.743248 1 Zn fzzz 23 2.948366 1 Zn pz
11 1.761090 1 Zn pz 17 1.751543 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.502977D+01
MO Center= 1.7D-02, 1.6D-01, -1.8D-14, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.259870 1 Zn px 70 -4.232859 1 Zn fxxx
73 -4.185423 1 Zn fxyy 75 -4.185409 1 Zn fxzz
60 -3.752612 1 Zn fxxx 63 -3.768023 1 Zn fxyy
65 -3.768068 1 Zn fxzz 21 3.084979 1 Zn px
15 1.865326 1 Zn px 9 1.775688 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.134648D+01
MO Center= 1.7D-02, 1.6D-01, 1.8D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.347288 1 Zn dyy 47 -11.243472 1 Zn dzz
33 -8.634493 1 Zn dyy 35 8.549808 1 Zn dzz
95 -7.325694 1 Zn gxxzz 100 7.330958 1 Zn gyyyy
93 7.267298 1 Zn gxxyy 104 -7.262207 1 Zn gzzzz
110 -5.418716 1 Zn gxxzz 115 5.426118 1 Zn gyyyy
Vector 182 Occ=0.000000D+00 E= 4.134649D+01
MO Center= 1.7D-02, 1.6D-01, 1.6D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591442 1 Zn dyz 34 -17.184820 1 Zn dyz
94 14.593434 1 Zn gxxyz 101 14.593590 1 Zn gyyyz
103 14.593620 1 Zn gyzzz 109 10.799004 1 Zn gxxyz
116 10.798889 1 Zn gyyyz 118 10.798866 1 Zn gyzzz
40 -9.562469 1 Zn dyz 52 0.297482 1 Zn dyz
Vector 183 Occ=0.000000D+00 E= 4.136529D+01
MO Center= 1.7D-02, 1.6D-01, -3.4D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581889 1 Zn dxy 31 -17.237871 1 Zn dxy
91 14.593010 1 Zn gxxxy 96 14.595904 1 Zn gxyyy
98 14.595914 1 Zn gxyzz 106 10.828412 1 Zn gxxxy
111 10.824431 1 Zn gxyyy 113 10.824418 1 Zn gxyzz
37 -9.515983 1 Zn dxy 49 0.348069 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.136705D+01
MO Center= 1.7D-02, 1.6D-01, 3.4D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582553 1 Zn dxz 32 -17.238383 1 Zn dxz
92 14.593442 1 Zn gxxxz 97 14.596354 1 Zn gxyyz
99 14.596365 1 Zn gxzzz 107 10.828725 1 Zn gxxxz
112 10.824733 1 Zn gxyyz 114 10.824721 1 Zn gxzzz
38 -9.516283 1 Zn dxz 50 0.348074 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.140571D+01
MO Center= 1.7D-02, 1.6D-01, -6.4D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027278 1 Zn dxx 30 -10.009417 1 Zn dxx
102 -8.470092 1 Zn gyyzz 90 8.406236 1 Zn gxxxx
47 -6.591414 1 Zn dzz 45 -6.415676 1 Zn dyy
117 -6.348131 1 Zn gyyzz 105 6.268052 1 Zn gxxxx
36 -5.434297 1 Zn dxx 35 5.119151 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.674083D+01
MO Center= 1.7D-02, 1.6D-01, 2.2D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978281 1 Zn gxxyy 110 27.979928 1 Zn gxxzz
117 27.973007 1 Zn gyyzz 30 -21.148980 1 Zn dxx
33 -21.147682 1 Zn dyy 35 -21.150289 1 Zn dzz
93 20.627847 1 Zn gxxyy 95 20.630051 1 Zn gxxzz
102 20.624329 1 Zn gyyzz 6 17.223755 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.430589D+01
MO Center= 1.7D-02, 1.6D-01, -1.9D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955797 1 Zn s 30 -26.473076 1 Zn dxx
33 -26.403901 1 Zn dyy 35 -26.403827 1 Zn dzz
108 25.679034 1 Zn gxxyy 110 25.678989 1 Zn gxxzz
117 25.651728 1 Zn gyyzz 3 20.813612 1 Zn s
6 20.206983 1 Zn s 5 -15.779056 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.942705D+02
MO Center= -1.2D+00, 1.6D-01, 1.8D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.712679 2 S s 122 -1.526508 2 S s
120 -1.364850 2 S s 124 1.027675 2 S s
158 -0.931231 3 S s 159 0.829219 3 S s
125 0.809490 2 S s 123 0.752909 2 S s
157 0.742220 3 S s 161 -0.567282 3 S s
Vector 189 Occ=0.000000D+00 E= 1.943398D+02
MO Center= 1.2D+00, 1.5D-01, -3.4D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.713097 3 S s 159 -1.528796 3 S s
157 -1.364946 3 S s 162 1.051894 3 S s
161 1.013092 3 S s 121 0.931830 2 S s
122 -0.832350 2 S s 120 -0.742342 2 S s
160 0.740965 3 S s 125 0.697574 2 S s
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-152501-perm/dft-b3lyp-152501.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 70889.1 date: Thu Mar 31 00:47:02 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2575.577844802215
One electron energy = -4088.077206754047
Coulomb energy = 1373.932624406169
Exchange-Corr. energy = -122.282274756582
Nuclear repulsion energy = 260.849012302245
Numeric. integr. density = 60.999999956087
Total iterative time = 110.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.707038D-01
MO Center= -2.0D+00, 1.7D-01, 7.1D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714823 2 S s 123 -0.361591 2 S s
125 0.276982 2 S s 122 -0.220659 2 S s
30 0.135218 1 Zn dxx 121 0.102448 2 S s
154 0.063993 2 S dyy 33 -0.060609 1 Zn dyy
35 -0.060881 1 Zn dzz 139 0.055784 2 S px
Vector 21 Occ=1.000000D+00 E=-8.949390D-01
MO Center= 1.8D+00, 1.5D-01, 1.3D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.657417 3 S s 160 -0.340880 3 S s
162 0.296669 3 S s 159 -0.213849 3 S s
30 0.211873 1 Zn dxx 33 -0.102476 1 Zn dyy
124 -0.101009 2 S s 35 -0.099188 1 Zn dzz
158 0.098681 3 S s 188 0.069251 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715277D-01
MO Center= 1.8D-02, 1.6D-01, -7.8D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631433 1 Zn dxz 50 0.221756 1 Zn dxz
141 -0.042231 2 S pz 178 0.034665 3 S pz
44 0.033424 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.707472D-01
MO Center= 1.2D-02, 1.6D-01, 9.1D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631454 1 Zn dxy 49 0.224364 1 Zn dxy
140 -0.047376 2 S py 43 0.033802 1 Zn dxy
177 0.025725 3 S py
Vector 24 Occ=1.000000D+00 E=-7.688997D-01
MO Center= 2.4D-02, 1.6D-01, -2.6D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884236 1 Zn dyy 35 -0.759375 1 Zn dzz
30 -0.118903 1 Zn dxx 51 0.111164 1 Zn dyy
53 -0.091398 1 Zn dzz 161 0.028150 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688070D-01
MO Center= 2.2D-02, 1.6D-01, -6.3D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658891 1 Zn dyz 52 0.204351 1 Zn dyz
46 0.035396 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.639982D-01
MO Center= 1.1D-01, 1.6D-01, 4.3D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872868 1 Zn dxx 35 -0.564613 1 Zn dzz
33 -0.340202 1 Zn dyy 161 -0.199095 3 S s
124 -0.122736 2 S s 48 0.103818 1 Zn dxx
160 0.097148 3 S s 53 -0.084813 1 Zn dzz
139 0.082150 2 S px 159 0.062811 3 S s
Vector 27 Occ=1.000000D+00 E=-5.841362D-01
MO Center= -1.2D+00, 1.6D-01, 3.3D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437743 2 S px 4 -0.337208 1 Zn s
136 0.217231 2 S px 125 -0.192540 2 S s
3 -0.163847 1 Zn s 35 0.162015 1 Zn dzz
33 0.153133 1 Zn dyy 129 -0.150934 2 S px
176 -0.145285 3 S px 162 -0.143147 3 S s
Vector 28 Occ=1.000000D+00 E=-5.617395D-01
MO Center= -2.1D+00, 1.7D-01, -1.5D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631521 2 S py 137 0.304955 2 S py
143 0.249605 2 S py 130 -0.207548 2 S py
31 0.192407 1 Zn dxy 127 -0.109050 2 S py
134 -0.076924 2 S py 152 0.055743 2 S dxy
16 0.036658 1 Zn py 55 -0.033701 1 Zn dxy
Vector 29 Occ=1.000000D+00 E=-5.463941D-01
MO Center= -2.1D+00, 1.7D-01, 1.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620847 2 S pz 138 0.301530 2 S pz
144 0.259814 2 S pz 131 -0.204876 2 S pz
32 0.167723 1 Zn dxz 128 -0.107823 2 S pz
135 -0.079256 2 S pz 178 0.060014 3 S pz
153 0.053660 2 S dxz 181 0.042660 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.310670D-01
MO Center= 1.1D+00, 1.5D-01, -6.0D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.453670 3 S px 139 0.289293 2 S px
173 0.234815 3 S px 179 0.171627 3 S px
166 -0.161408 3 S px 4 0.142890 1 Zn s
162 0.143517 3 S s 136 0.141604 2 S px
161 0.132971 3 S s 15 -0.116061 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.898371D-01
MO Center= 2.0D+00, 1.5D-01, -6.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595342 3 S pz 175 0.291590 3 S pz
181 0.285624 3 S pz 32 -0.205779 1 Zn dxz
168 -0.198699 3 S pz 165 -0.104961 3 S pz
141 -0.082924 2 S pz 172 -0.079291 3 S pz
17 0.052313 1 Zn pz 190 -0.048688 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926704D-01
MO Center= 2.0D+00, 1.5D-01, 1.2D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.555808 3 S py 180 0.330881 3 S py
174 0.268278 3 S py 167 -0.186945 3 S py
31 -0.179334 1 Zn dxy 164 -0.099148 3 S py
16 0.083857 1 Zn py 171 -0.083125 3 S py
19 0.073587 1 Zn py 140 -0.050906 2 S py
Vector 33 Occ=0.000000D+00 E=-2.627483D-01
MO Center= -5.7D-02, 1.6D-01, 4.0D-11, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.473859 1 Zn s 139 0.323292 2 S px
176 -0.322291 3 S px 7 -0.319141 1 Zn s
30 -0.279052 1 Zn dxx 124 0.227877 2 S s
142 0.228272 2 S px 179 -0.206236 3 S px
161 0.192079 3 S s 173 -0.157718 3 S px
Vector 34 Occ=0.000000D+00 E=-2.107807D-01
MO Center= -1.8D-02, 1.6D-01, 5.1D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.586128 1 Zn pz 17 0.392022 1 Zn pz
20 0.329232 1 Zn pz 178 -0.192671 3 S pz
141 -0.177615 2 S pz 181 -0.162382 3 S pz
144 -0.161290 2 S pz 153 0.160495 2 S dxz
190 -0.130542 3 S dxz 175 -0.091489 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.105385D-01
MO Center= 1.5D-02, 1.6D-01, -5.1D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587822 1 Zn py 16 0.391009 1 Zn py
19 0.327494 1 Zn py 177 -0.222374 3 S py
180 -0.194073 3 S py 140 -0.176782 2 S py
152 0.169345 2 S dxy 143 -0.166125 2 S py
189 -0.112862 3 S dxy 174 -0.103775 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293760D-01
MO Center= -1.4D+00, 1.6D-01, -1.5D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.403203 2 S s 7 -1.082018 1 Zn s
8 0.799111 1 Zn s 4 0.599322 1 Zn s
133 0.412622 2 S px 169 0.371600 3 S s
142 0.349113 2 S px 5 0.252482 1 Zn s
24 0.231405 1 Zn px 124 -0.213192 2 S s
Vector 37 Occ=0.000000D+00 E=-1.170029D-01
MO Center= 8.9D-01, 1.5D-01, -3.2D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545470 1 Zn px 169 0.493069 3 S s
8 0.404190 1 Zn s 162 -0.372346 3 S s
24 0.327322 1 Zn px 7 -0.265951 1 Zn s
161 -0.230076 3 S s 4 0.220798 1 Zn s
125 0.221048 2 S s 124 0.217605 2 S s
Vector 38 Occ=0.000000D+00 E=-9.020251D-02
MO Center= -8.2D-01, 1.6D-01, 4.9D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785610 1 Zn py 134 0.516043 2 S py
25 -0.320130 1 Zn py 16 -0.188173 1 Zn py
152 -0.165546 2 S dxy 19 -0.155669 1 Zn py
171 0.149875 3 S py 140 -0.121498 2 S py
55 0.102691 1 Zn dxy 189 0.083630 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.964914D-02
MO Center= -6.2D-01, 1.6D-01, -3.4D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804312 1 Zn pz 135 0.476277 2 S pz
26 -0.339607 1 Zn pz 17 -0.186417 1 Zn pz
172 0.184959 3 S pz 20 -0.154394 1 Zn pz
153 -0.150569 2 S dxz 141 -0.114858 2 S pz
190 0.098927 3 S dxz 178 -0.071209 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240597D-02
MO Center= -1.3D+00, 1.6D-01, -3.7D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.676166 2 S px 132 1.463934 2 S s
169 -1.366343 3 S s 24 1.177003 1 Zn px
7 0.582542 1 Zn s 8 -0.515061 1 Zn s
179 0.487736 3 S px 59 -0.401586 1 Zn dzz
170 -0.383367 3 S px 57 -0.344824 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.936178D-02
MO Center= 2.3D-01, 1.6D-01, -5.9D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.232700 2 S pz 172 -1.002613 3 S pz
144 -0.308174 2 S pz 181 0.284064 3 S pz
29 -0.269133 1 Zn pz 56 0.195072 1 Zn dxz
141 -0.150058 2 S pz 178 0.144174 3 S pz
153 -0.093592 2 S dxz 138 -0.086293 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.851571D-02
MO Center= 2.4D-01, 1.6D-01, 1.2D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.276170 2 S py 171 -0.934127 3 S py
28 -0.382865 1 Zn py 143 -0.303472 2 S py
180 0.296551 3 S py 55 0.201179 1 Zn dxy
140 -0.149149 2 S py 177 0.147760 3 S py
152 -0.103344 2 S dxy 137 -0.086964 2 S py
Vector 43 Occ=0.000000D+00 E=-5.644521D-02
MO Center= 1.6D+00, 1.5D-01, -6.1D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.258112 2 S s 169 -4.832325 3 S s
24 4.194679 1 Zn px 170 2.538640 3 S px
133 1.757334 2 S px 142 0.798394 2 S px
27 0.561073 1 Zn px 8 -0.404125 1 Zn s
15 0.368971 1 Zn px 7 0.347705 1 Zn s
Vector 44 Occ=0.000000D+00 E=-4.254904D-02
MO Center= -1.1D-01, 1.6D-01, -2.1D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.664262 1 Zn dyz 155 0.363215 2 S dyz
192 0.203975 3 S dyz 52 -0.166932 1 Zn dyz
40 -0.146003 1 Zn dyz 34 -0.115899 1 Zn dyz
149 0.088053 2 S dyz 116 -0.053970 1 Zn gyyyz
118 -0.054015 1 Zn gyzzz 186 0.053898 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.202297D-02
MO Center= -1.2D-01, 1.6D-01, 6.2D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854756 1 Zn dyy 59 -0.799339 1 Zn dzz
132 -0.738234 2 S s 169 0.535133 3 S s
24 -0.479956 1 Zn px 133 -0.306276 2 S px
170 -0.253336 3 S px 156 -0.186326 2 S dzz
154 0.175132 2 S dyy 27 -0.101925 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.474525D-02
MO Center= -6.2D-01, 1.6D-01, -2.4D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.396693 1 Zn s 8 -3.546984 1 Zn s
169 1.854119 3 S s 54 -1.608044 1 Zn dxx
59 -1.145510 1 Zn dzz 57 -1.121315 1 Zn dyy
133 -0.975047 2 S px 132 0.926843 2 S s
142 0.734979 2 S px 179 -0.723095 3 S px
Vector 47 Occ=0.000000D+00 E=-2.136273D-02
MO Center= 6.0D-01, 1.6D-01, -3.8D-08, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.387141 3 S s 27 2.327747 1 Zn px
132 2.115531 2 S s 7 -1.264761 1 Zn s
125 -1.043657 2 S s 162 0.706034 3 S s
170 -0.699617 3 S px 8 0.665229 1 Zn s
54 0.439076 1 Zn dxx 179 0.359238 3 S px
Vector 48 Occ=0.000000D+00 E=-2.000436D-02
MO Center= 2.5D-01, 1.6D-01, 2.8D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.966268 3 S pz 29 -1.629991 1 Zn pz
135 1.553140 2 S pz 181 -0.644204 3 S pz
26 -0.515265 1 Zn pz 144 -0.304281 2 S pz
56 0.207112 1 Zn dxz 153 -0.165761 2 S dxz
178 -0.127083 3 S pz 141 -0.096534 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.892495D-02
MO Center= 3.7D-01, 1.5D-01, -2.2D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.058936 3 S py 28 -1.610192 1 Zn py
134 1.446088 2 S py 180 -0.742528 3 S py
25 -0.501874 1 Zn py 55 0.278819 1 Zn dxy
143 -0.236886 2 S py 152 -0.185471 2 S dxy
177 -0.143363 3 S py 174 -0.092615 3 S py
Vector 50 Occ=0.000000D+00 E=-1.947825D-03
MO Center= 5.9D-02, 1.6D-01, 1.0D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.260203 1 Zn dxy 143 0.844463 2 S py
180 -0.802787 3 S py 134 -0.581266 2 S py
152 -0.482308 2 S dxy 189 -0.323083 3 S dxy
25 0.257380 1 Zn py 31 -0.196116 1 Zn dxy
28 0.175423 1 Zn py 146 -0.154707 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.624211D-03
MO Center= 4.2D-02, 1.6D-01, -9.9D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267534 1 Zn dxz 144 0.841112 2 S pz
181 -0.820349 3 S pz 135 -0.485741 2 S pz
153 -0.458444 2 S dxz 190 -0.367365 3 S dxz
32 -0.195505 1 Zn dxz 147 -0.149625 2 S dxz
29 0.137105 1 Zn pz 26 0.131848 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.158330D-02
MO Center= -1.2D-01, 1.6D-01, 3.0D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.287334 1 Zn s 169 -10.080756 3 S s
132 -6.917622 2 S s 170 3.908887 3 S px
133 -3.770136 2 S px 8 -1.662536 1 Zn s
24 1.258530 1 Zn px 57 -0.993428 1 Zn dyy
59 -0.972046 1 Zn dzz 179 0.741480 3 S px
Vector 53 Occ=0.000000D+00 E= 3.534134D-02
MO Center= 3.5D-01, 1.6D-01, 2.2D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.508445 2 S s 24 5.081719 1 Zn px
7 -4.652595 1 Zn s 169 -3.590869 3 S s
142 1.873872 2 S px 179 1.678026 3 S px
27 1.450657 1 Zn px 170 -1.180559 3 S px
125 1.088387 2 S s 15 0.978952 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.677323D-02
MO Center= 2.7D-02, 1.5D-01, -2.0D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.678298 1 Zn py 16 -0.911573 1 Zn py
171 -0.757411 3 S py 19 -0.742867 1 Zn py
134 -0.662850 2 S py 28 -0.614252 1 Zn py
13 -0.304456 1 Zn py 88 0.278314 1 Zn fyzz
86 0.275681 1 Zn fyyy 81 0.236144 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.823851D-02
MO Center= 3.4D-02, 1.6D-01, 1.7D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684735 1 Zn pz 17 -0.910148 1 Zn pz
20 -0.741663 1 Zn pz 172 -0.745105 3 S pz
135 -0.686434 2 S pz 29 -0.603827 1 Zn pz
14 -0.304270 1 Zn pz 89 0.278287 1 Zn fzzz
87 0.275722 1 Zn fyyz 82 0.235593 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.417287D-02
MO Center= -1.7D+00, 1.7D-01, 1.5D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.310567 1 Zn px 169 -14.416853 3 S s
132 14.189878 2 S s 133 5.572981 2 S px
170 4.301957 3 S px 7 2.328375 1 Zn s
162 -1.349580 3 S s 179 1.249838 3 S px
59 -1.017589 1 Zn dzz 57 -0.982894 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.863497D-02
MO Center= 1.8D+00, 1.5D-01, -5.7D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.978334 3 S s 24 6.728896 1 Zn px
132 5.613702 2 S s 170 3.892641 3 S px
7 -2.917101 1 Zn s 162 2.451842 3 S s
125 2.327912 2 S s 57 2.287656 1 Zn dyy
59 2.291176 1 Zn dzz 142 2.095281 2 S px
Vector 58 Occ=0.000000D+00 E= 1.339602D-01
MO Center= -1.6D+00, 1.7D-01, -1.6D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.452668 2 S dyz 58 -0.493814 1 Zn dyz
192 -0.435777 3 S dyz 149 0.333029 2 S dyz
84 -0.126117 1 Zn fxyz 186 -0.092762 3 S dyz
52 0.038299 1 Zn dyz 40 0.036009 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.345585D-01
MO Center= -1.7D+00, 1.7D-01, 3.7D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.745119 2 S dyy 156 -0.708830 2 S dzz
7 0.539774 1 Zn s 57 -0.417417 1 Zn dyy
142 -0.252353 2 S px 169 -0.246481 3 S s
162 -0.235497 3 S s 193 0.226641 3 S dzz
179 0.220120 3 S px 4 -0.200396 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587446D-01
MO Center= -1.8D+00, 1.6D-01, -5.5D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758877 2 S py 134 -2.449644 2 S py
140 -0.816207 2 S py 180 -0.810358 3 S py
28 0.481504 1 Zn py 171 0.393081 3 S py
152 -0.391073 2 S dxy 177 0.332105 3 S py
49 0.147272 1 Zn dxy 25 0.134439 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.618737D-01
MO Center= -1.4D+00, 1.6D-01, 5.3D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.642973 2 S pz 135 -2.271019 2 S pz
181 -1.196751 3 S pz 141 -0.792219 2 S pz
172 0.753485 3 S pz 178 0.419840 3 S pz
29 0.356576 1 Zn pz 153 -0.333291 2 S dxz
50 0.148974 1 Zn dxz 138 -0.124885 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755103D-01
MO Center= -4.6D-01, 1.6D-01, 3.3D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.636100 1 Zn s 54 -7.929229 1 Zn dxx
57 -3.918029 1 Zn dyy 59 -3.902779 1 Zn dzz
142 3.711733 2 S px 179 -3.144921 3 S px
8 -3.043079 1 Zn s 162 3.057437 3 S s
125 2.558150 2 S s 132 2.438422 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924674D-01
MO Center= 1.3D+00, 1.5D-01, -9.0D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.578070 3 S pz 172 2.410805 3 S pz
135 1.276656 2 S pz 144 -1.005800 2 S pz
29 -0.851956 1 Zn pz 178 0.729996 3 S pz
190 -0.633691 3 S dxz 153 0.595398 2 S dxz
141 0.273877 2 S pz 56 0.221641 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988592D-01
MO Center= 1.6D+00, 1.5D-01, 5.5D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730453 3 S py 171 -2.444112 3 S py
134 -0.933102 2 S py 177 -0.796706 3 S py
28 0.779880 1 Zn py 189 0.615914 3 S dxy
152 -0.591707 2 S dxy 143 0.571695 2 S py
55 -0.372596 1 Zn dxy 25 0.181790 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.237205D-01
MO Center= 1.7D+00, 1.5D-01, 4.0D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.484543 3 S dyz 58 -0.665905 1 Zn dyz
155 0.406205 2 S dyz 186 0.328795 3 S dyz
149 0.100604 2 S dyz 84 0.094069 1 Zn fxyz
52 0.072879 1 Zn dyz 40 0.049534 1 Zn dyz
109 0.025895 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.277054D-01
MO Center= 1.8D+00, 1.5D-01, 3.6D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.274951 3 S s 24 -0.986670 1 Zn px
7 -0.948371 1 Zn s 193 -0.756897 3 S dzz
191 0.722520 3 S dyy 132 -0.677699 2 S s
59 0.562759 1 Zn dzz 179 -0.522433 3 S px
142 -0.318129 2 S px 154 0.192980 2 S dyy
Vector 67 Occ=0.000000D+00 E= 2.401144D-01
MO Center= 4.5D-01, 1.6D-01, 1.1D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.592365 1 Zn px 169 -14.458960 3 S s
132 12.108349 2 S s 179 4.280857 3 S px
142 3.481965 2 S px 162 -1.873584 3 S s
27 1.675320 1 Zn px 170 1.620004 3 S px
133 1.271690 2 S px 7 1.163160 1 Zn s
Vector 68 Occ=0.000000D+00 E= 2.572584D-01
MO Center= -1.7D-01, 1.6D-01, -2.7D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.684882 2 S pz 181 1.446804 3 S pz
172 -1.258677 3 S pz 135 -1.246316 2 S pz
153 0.990007 2 S dxz 190 -0.760082 3 S dxz
56 0.498422 1 Zn dxz 17 -0.478400 1 Zn pz
29 0.475623 1 Zn pz 178 -0.457063 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574076D-01
MO Center= -2.5D-01, 1.6D-01, 2.2D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770581 2 S py 180 1.376350 3 S py
134 -1.262437 2 S py 171 -1.263898 3 S py
152 1.030307 2 S dxy 55 0.785110 1 Zn dxy
189 -0.674299 3 S dxy 177 -0.488847 3 S py
28 0.483318 1 Zn py 16 -0.463581 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.793381D-01
MO Center= -4.8D-01, 1.6D-01, -6.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.150314 1 Zn s 169 -9.667228 3 S s
125 4.933339 2 S s 24 4.821905 1 Zn px
132 -3.948083 2 S s 170 3.937033 3 S px
57 -2.573268 1 Zn dyy 59 -2.570176 1 Zn dzz
124 -1.668530 2 S s 133 -1.556332 2 S px
Vector 71 Occ=0.000000D+00 E= 3.028142D-01
MO Center= 5.0D-01, 1.6D-01, -9.0D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.349509 1 Zn px 132 9.014401 2 S s
7 -8.341503 1 Zn s 162 -6.216315 3 S s
125 5.024870 2 S s 133 3.208674 2 S px
169 -2.208456 3 S s 161 1.958265 3 S s
188 1.598741 3 S dxx 57 1.355441 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.680782D-01
MO Center= 3.6D-01, 1.6D-01, 8.9D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.682999 1 Zn dxz 181 -1.795990 3 S pz
144 1.503899 2 S pz 50 -1.230328 1 Zn dxz
190 1.084044 3 S dxz 153 0.836864 2 S dxz
172 0.603263 3 S pz 32 0.564691 1 Zn dxz
135 -0.447495 2 S pz 38 -0.335323 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.713120D-01
MO Center= 5.6D-01, 1.5D-01, -8.1D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.622424 1 Zn dxy 180 -1.814618 3 S py
143 1.422976 2 S py 49 -1.250167 1 Zn dxy
189 1.148562 3 S dxy 152 0.745100 2 S dxy
171 0.621874 3 S py 31 0.577755 1 Zn dxy
134 -0.405866 2 S py 37 -0.336335 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.900671D-01
MO Center= -1.4D-01, 1.6D-01, -3.3D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.491299 1 Zn dxx 4 2.554823 1 Zn s
5 2.399826 1 Zn s 169 -2.167364 3 S s
132 -1.764442 2 S s 57 1.663734 1 Zn dyy
59 1.641491 1 Zn dzz 133 -1.250476 2 S px
170 1.252697 3 S px 162 -1.011512 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019996D-01
MO Center= 2.2D-02, 1.6D-01, -1.5D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709804 1 Zn dyz 58 -1.547858 1 Zn dyz
34 -1.363287 1 Zn dyz 40 0.659038 1 Zn dyz
109 0.275755 1 Zn gxxyz 116 0.275369 1 Zn gyyyz
118 0.274996 1 Zn gyzzz 46 -0.218601 1 Zn dyz
103 0.025125 1 Zn gyzzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.252674D-01
MO Center= 1.5D+00, 1.5D-01, -9.3D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.639213 3 S s 160 -0.329172 3 S s
162 0.276600 3 S s 30 0.226233 1 Zn dxx
159 -0.203196 3 S s 124 0.188861 2 S s
35 -0.105590 1 Zn dzz 33 -0.104473 1 Zn dyy
123 -0.099310 2 S s 125 0.096853 2 S s
Vector 21 Occ=1.000000D+00 E=-8.949097D-01
MO Center= -1.5D+00, 1.6D-01, -1.1D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.633988 2 S s 123 -0.327811 2 S s
125 0.282631 2 S s 161 -0.248350 3 S s
122 -0.209195 2 S s 160 0.125403 3 S s
30 0.123371 1 Zn dxx 121 0.096187 2 S s
162 -0.088016 3 S s 159 0.077966 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703536D-01
MO Center= 3.0D-02, 1.6D-01, 1.3D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631644 1 Zn dxy 49 0.226197 1 Zn dxy
177 0.043605 3 S py 43 0.033911 1 Zn dxy
140 -0.025398 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684559D-01
MO Center= 2.1D-02, 1.6D-01, -1.6D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.869501 1 Zn dyy 35 -0.781723 1 Zn dzz
51 0.109464 1 Zn dyy 53 -0.095270 1 Zn dzz
30 -0.083202 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.683991D-01
MO Center= 2.2D-02, 1.6D-01, 3.6D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658622 1 Zn dyz 52 0.205660 1 Zn dyz
46 0.035559 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665146D-01
MO Center= 2.3D-02, 1.6D-01, -1.2D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632923 1 Zn dxz 50 0.226941 1 Zn dxz
44 0.034025 1 Zn dxz 178 0.033556 3 S pz
141 -0.030055 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620883D-01
MO Center= 8.0D-05, 1.6D-01, 7.4D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875850 1 Zn dxx 35 -0.534392 1 Zn dzz
33 -0.378072 1 Zn dyy 124 -0.174783 2 S s
161 -0.164458 3 S s 48 0.105961 1 Zn dxx
123 0.085512 2 S s 53 -0.082555 1 Zn dzz
160 0.078471 3 S s 176 -0.065935 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738567D-01
MO Center= -2.9D-01, 1.6D-01, 2.2D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356395 1 Zn s 139 -0.320952 2 S px
176 0.263035 3 S px 3 0.176455 1 Zn s
125 0.169681 2 S s 136 -0.169387 2 S px
35 -0.158977 1 Zn dzz 162 0.158171 3 S s
33 -0.151766 1 Zn dyy 173 0.135867 3 S px
Vector 28 Occ=1.000000D+00 E=-5.295046D-01
MO Center= 2.6D-01, 1.6D-01, -4.0D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.417610 3 S px 139 0.367653 2 S px
173 0.208782 3 S px 136 0.190866 2 S px
142 0.153238 2 S px 179 0.148850 3 S px
166 -0.144337 3 S px 15 -0.129517 1 Zn px
129 -0.129587 2 S px 162 0.129797 3 S s
Vector 29 Occ=1.000000D+00 E=-5.269410D-01
MO Center= 2.0D+00, 1.5D-01, 5.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616005 3 S py 174 0.296341 3 S py
180 0.262298 3 S py 167 -0.202979 3 S py
31 -0.188358 1 Zn dxy 164 -0.106803 3 S py
171 -0.079743 3 S py 189 -0.059065 3 S dxy
16 0.051758 1 Zn py 19 0.046594 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669712D-01
MO Center= 5.2D-01, 1.6D-01, -1.2D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.453362 3 S pz 141 0.336219 2 S pz
181 0.242885 3 S pz 175 0.218733 3 S pz
144 0.197302 2 S pz 138 0.163598 2 S pz
168 -0.151230 3 S pz 131 -0.113083 2 S pz
17 0.095827 1 Zn pz 20 0.084904 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.247860D-01
MO Center= -5.5D-01, 1.6D-01, -9.0D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.467979 2 S pz 178 -0.367567 3 S pz
32 0.256434 1 Zn dxz 144 0.256776 2 S pz
138 0.228581 2 S pz 181 -0.182744 3 S pz
175 -0.178193 3 S pz 131 -0.156802 2 S pz
168 0.122274 3 S pz 128 -0.083177 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099291D-01
MO Center= -2.0D+00, 1.7D-01, 1.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564071 2 S py 143 0.334939 2 S py
137 0.274166 2 S py 130 -0.189758 2 S py
31 0.184209 1 Zn dxy 127 -0.100745 2 S py
134 -0.085250 2 S py 16 0.068535 1 Zn py
177 -0.067207 3 S py 19 0.060146 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593916D-01
MO Center= -4.8D-02, 1.6D-01, 6.3D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484412 1 Zn s 7 -0.362201 1 Zn s
139 0.326596 2 S px 176 -0.319821 3 S px
30 -0.290615 1 Zn dxx 142 0.241473 2 S px
124 0.214051 2 S s 179 -0.205859 3 S px
161 0.203133 3 S s 136 0.158157 2 S px
Vector 34 Occ=0.000000D+00 E=-2.116163D-01
MO Center= -3.7D-02, 1.6D-01, -5.7D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587045 1 Zn py 16 0.397382 1 Zn py
19 0.332891 1 Zn py 140 -0.211892 2 S py
143 -0.205685 2 S py 177 -0.187673 3 S py
180 -0.164327 3 S py 189 -0.145732 3 S dxy
152 0.126675 2 S dxy 137 -0.099547 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055474D-01
MO Center= -2.7D-02, 1.6D-01, 5.0D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601215 1 Zn pz 17 0.392385 1 Zn pz
20 0.329029 1 Zn pz 144 -0.211814 2 S pz
141 -0.208263 2 S pz 178 -0.208488 3 S pz
181 -0.189129 3 S pz 153 0.133693 2 S dxz
190 -0.122673 3 S dxz 138 -0.098112 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264805D-01
MO Center= -8.7D-01, 1.6D-01, 3.2D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.102628 2 S s 7 -0.975615 1 Zn s
8 0.889479 1 Zn s 4 0.605507 1 Zn s
169 0.556562 3 S s 133 0.350219 2 S px
142 0.293560 2 S px 5 0.236111 1 Zn s
179 -0.236066 3 S px 170 -0.227779 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164451D-01
MO Center= 4.9D-01, 1.6D-01, 2.9D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572166 1 Zn px 169 0.559971 3 S s
162 -0.349229 3 S s 125 0.269722 2 S s
132 -0.258669 2 S s 8 0.244840 1 Zn s
161 -0.244229 3 S s 24 0.239688 1 Zn px
124 0.216601 2 S s 7 -0.203174 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917599D-02
MO Center= -1.5D-01, 1.6D-01, 4.2D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828775 1 Zn py 134 0.371418 2 S py
25 -0.302935 1 Zn py 171 0.252797 3 S py
16 -0.194366 1 Zn py 19 -0.160928 1 Zn py
189 0.122323 3 S dxy 152 -0.108785 2 S dxy
140 -0.102617 2 S py 177 -0.083622 3 S py
Vector 39 Occ=0.000000D+00 E=-8.849373D-02
MO Center= -4.3D-01, 1.6D-01, -6.5D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841969 1 Zn pz 135 0.422717 2 S pz
26 -0.308870 1 Zn pz 17 -0.191404 1 Zn pz
172 0.185713 3 S pz 20 -0.158666 1 Zn pz
153 -0.117935 2 S dxz 141 -0.106331 2 S pz
190 0.096240 3 S dxz 178 -0.072102 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.146093D-02
MO Center= -9.7D-01, 1.6D-01, 8.0D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.592788 2 S px 132 0.961672 2 S s
169 -0.930011 3 S s 24 0.762777 1 Zn px
170 -0.603086 3 S px 179 0.443889 3 S px
7 0.412335 1 Zn s 8 -0.381177 1 Zn s
59 -0.372234 1 Zn dzz 57 -0.347554 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813088D-02
MO Center= 4.8D-02, 1.6D-01, 4.5D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.218893 2 S py 171 -1.093616 3 S py
143 -0.376275 2 S py 180 0.282420 3 S py
55 0.199507 1 Zn dxy 140 -0.156969 2 S py
177 0.144367 3 S py 189 -0.102085 3 S dxy
137 -0.088208 2 S py 174 0.081710 3 S py
Vector 42 Occ=0.000000D+00 E=-5.608480D-02
MO Center= 9.4D-02, 1.6D-01, -1.8D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.302891 2 S pz 172 -1.036593 3 S pz
144 -0.399386 2 S pz 181 0.320421 3 S pz
29 -0.221405 1 Zn pz 56 0.185994 1 Zn dxz
141 -0.153174 2 S pz 178 0.140849 3 S pz
138 -0.088628 2 S pz 190 -0.082790 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.505739D-02
MO Center= 1.1D+00, 1.5D-01, 1.3D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.295302 2 S s 169 -5.208167 3 S s
24 4.399663 1 Zn px 170 2.500277 3 S px
133 2.094525 2 S px 142 0.640769 2 S px
27 0.500999 1 Zn px 179 0.423664 3 S px
15 0.364478 1 Zn px 59 0.211404 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984759D-02
MO Center= 5.8D-02, 1.6D-01, -6.4D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697155 1 Zn dyz 192 0.261679 3 S dyz
155 0.215391 2 S dyz 52 -0.164266 1 Zn dyz
40 -0.146299 1 Zn dyz 34 -0.121653 1 Zn dyz
186 0.066412 3 S dyz 116 -0.053982 1 Zn gyyyz
118 -0.054014 1 Zn gyzzz 149 0.054132 2 S dyz
Vector 45 Occ=0.000000D+00 E=-3.947724D-02
MO Center= 5.8D-02, 1.6D-01, -4.9D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.176245 2 S s 59 -0.985912 1 Zn dzz
7 0.926242 1 Zn s 24 0.700284 1 Zn px
8 -0.685291 1 Zn s 57 0.658445 1 Zn dyy
169 -0.609583 3 S s 170 0.521544 3 S px
54 -0.296495 1 Zn dxx 133 0.235269 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314285D-02
MO Center= -3.7D-01, 1.6D-01, 7.6D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.130478 1 Zn s 8 -3.532159 1 Zn s
54 -1.616473 1 Zn dxx 132 1.596477 2 S s
169 1.418643 3 S s 57 -1.250030 1 Zn dyy
59 -0.915087 1 Zn dzz 142 0.794323 2 S px
179 -0.726972 3 S px 133 -0.564157 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944412D-02
MO Center= 8.2D-02, 1.6D-01, -1.4D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.833671 3 S py 134 1.779439 2 S py
28 -1.641920 1 Zn py 25 -0.557560 1 Zn py
180 -0.498453 3 S py 143 -0.493162 2 S py
189 0.127330 3 S dxy 177 -0.117116 3 S py
152 -0.115346 2 S dxy 140 -0.113308 2 S py
Vector 48 Occ=0.000000D+00 E=-1.898366D-02
MO Center= 3.7D-01, 1.6D-01, -7.5D-08, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.367012 1 Zn px 169 -2.344355 3 S s
132 2.047428 2 S s 125 -0.991893 2 S s
162 0.778367 3 S s 170 -0.622622 3 S px
7 -0.525293 1 Zn s 133 -0.384306 2 S px
8 0.357917 1 Zn s 179 0.267575 3 S px
Vector 49 Occ=0.000000D+00 E=-1.792862D-02
MO Center= 2.7D-01, 1.6D-01, 1.9D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.982965 3 S pz 135 1.689365 2 S pz
29 -1.634035 1 Zn pz 181 -0.619798 3 S pz
26 -0.556835 1 Zn pz 144 -0.437446 2 S pz
178 -0.122596 3 S pz 153 -0.120187 2 S dxz
190 0.107489 3 S dxz 141 -0.102501 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.152586D-04
MO Center= 3.5D-02, 1.6D-01, 9.8D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317203 1 Zn dxy 180 -0.872077 3 S py
143 0.847265 2 S py 189 -0.425008 3 S dxy
152 -0.368298 2 S dxy 171 0.343891 3 S py
134 -0.284881 2 S py 31 -0.201988 1 Zn dxy
183 -0.145192 3 S dxy 146 -0.129432 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.892982D-03
MO Center= 3.0D-02, 1.6D-01, -1.3D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367899 1 Zn dxz 181 -0.894842 3 S pz
144 0.873996 2 S pz 153 -0.397417 2 S dxz
135 -0.374193 2 S pz 190 -0.364327 3 S dxz
172 0.250867 3 S pz 32 -0.195625 1 Zn dxz
147 -0.136234 2 S dxz 184 -0.131696 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.188353D-02
MO Center= -2.1D-01, 1.6D-01, 4.4D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.473332 1 Zn s 169 -9.476347 3 S s
132 -7.586610 2 S s 133 -3.945966 2 S px
170 3.784954 3 S px 8 -1.720995 1 Zn s
59 -1.016553 1 Zn dzz 57 -0.991563 1 Zn dyy
24 0.697051 1 Zn px 179 0.684279 3 S px
Vector 53 Occ=0.000000D+00 E= 3.863871D-02
MO Center= 3.7D-01, 1.6D-01, 2.4D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.219702 2 S s 24 5.883416 1 Zn px
169 -4.421527 3 S s 7 -3.696260 1 Zn s
142 1.910410 2 S px 179 1.786295 3 S px
27 1.494710 1 Zn px 162 -1.041067 3 S s
125 1.020660 2 S s 15 1.005168 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.641686D-02
MO Center= 5.8D-02, 1.5D-01, -2.0D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679934 1 Zn py 16 -0.906484 1 Zn py
19 -0.738881 1 Zn py 134 -0.699725 2 S py
171 -0.701705 3 S py 28 -0.625408 1 Zn py
13 -0.303310 1 Zn py 88 0.276497 1 Zn fyzz
86 0.274368 1 Zn fyyy 81 0.233258 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.845724D-02
MO Center= 4.2D-02, 1.6D-01, 1.7D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680523 1 Zn pz 17 -0.912771 1 Zn pz
20 -0.744029 1 Zn pz 172 -0.724946 3 S pz
135 -0.688123 2 S pz 29 -0.620379 1 Zn pz
14 -0.304963 1 Zn pz 89 0.277311 1 Zn fzzz
87 0.275179 1 Zn fyyz 82 0.236095 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.754523D-02
MO Center= -6.9D-01, 1.6D-01, 5.5D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.264028 1 Zn px 169 -15.997442 3 S s
132 14.323859 2 S s 133 5.367240 2 S px
170 5.306999 3 S px 7 2.547497 1 Zn s
18 -0.971953 1 Zn px 179 0.760372 3 S px
162 -0.742301 3 S s 27 0.735317 1 Zn px
Vector 57 Occ=0.000000D+00 E= 9.758275D-02
MO Center= 7.6D-01, 1.5D-01, 5.4D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.633956 1 Zn s 169 3.604557 3 S s
24 -3.173775 1 Zn px 170 -2.704503 3 S px
162 -2.644246 3 S s 125 -2.577532 2 S s
59 -2.538006 1 Zn dzz 57 -2.483921 1 Zn dyy
132 -2.414431 2 S s 142 -2.303996 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679801D-01
MO Center= 5.7D-01, 1.5D-01, -5.0D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323236 3 S py 171 -1.899820 3 S py
143 -1.754791 2 S py 134 1.278452 2 S py
177 -0.710833 3 S py 140 0.594213 2 S py
189 0.249414 3 S dxy 49 -0.163334 1 Zn dxy
28 0.145554 1 Zn py 174 -0.110868 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747886D-01
MO Center= -7.7D-01, 1.6D-01, 8.1D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.420176 2 S pz 135 -1.949941 2 S pz
181 -1.646020 3 S pz 172 1.176947 3 S pz
141 -0.776269 2 S pz 178 0.550265 3 S pz
153 -0.231009 2 S dxz 29 0.177716 1 Zn pz
50 0.164763 1 Zn dxz 138 -0.115448 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761354D-01
MO Center= -1.9D-01, 1.6D-01, -7.7D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.973535 1 Zn s 54 -7.441717 1 Zn dxx
59 -3.637501 1 Zn dzz 57 -3.560341 1 Zn dyy
142 3.520339 2 S px 179 -3.076828 3 S px
8 -2.845097 1 Zn s 162 2.804197 3 S s
125 2.693684 2 S s 132 2.564891 2 S s
Vector 61 Occ=0.000000D+00 E= 1.776177D-01
MO Center= 7.9D-01, 1.5D-01, 7.7D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.288361 3 S dyz 155 -0.846888 2 S dyz
186 0.285103 3 S dyz 58 -0.207921 1 Zn dyz
149 -0.183004 2 S dyz 84 0.161781 1 Zn fxyz
52 0.027863 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.796471D-01
MO Center= 5.6D-01, 1.6D-01, -2.3D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.965447 1 Zn s 54 -2.862911 1 Zn dxx
57 -1.786864 1 Zn dyy 59 -1.606571 1 Zn dzz
142 1.280552 2 S px 8 -1.180356 1 Zn s
162 0.897287 3 S s 125 0.885221 2 S s
179 -0.766338 3 S px 133 -0.676000 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933420D-01
MO Center= -5.8D-01, 1.6D-01, 1.1D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280647 2 S py 134 2.207712 2 S py
171 1.775485 3 S py 180 -1.626305 3 S py
28 -0.914399 1 Zn py 140 0.666616 2 S py
152 0.615646 2 S dxy 189 -0.596890 3 S dxy
177 0.449507 3 S py 25 -0.231962 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.024915D-01
MO Center= 7.2D-01, 1.5D-01, -6.2D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.392654 3 S pz 172 2.296440 3 S pz
135 1.712772 2 S pz 144 -1.612629 2 S pz
29 -0.910326 1 Zn pz 178 0.693427 3 S pz
190 -0.581582 3 S dxz 153 0.554095 2 S dxz
141 0.462932 2 S pz 26 -0.232182 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262176D-01
MO Center= -8.5D-01, 1.6D-01, -2.4D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.290815 2 S dyz 192 0.836481 3 S dyz
58 -0.724093 1 Zn dyz 149 0.289182 2 S dyz
186 0.191797 3 S dyz 52 0.071227 1 Zn dyz
40 0.052508 1 Zn dyz 84 -0.029979 1 Zn fxyz
109 0.027603 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.270646D-01
MO Center= -8.2D-01, 1.6D-01, 3.4D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.152953 3 S s 7 -0.864950 1 Zn s
24 -0.798102 1 Zn px 156 0.644537 2 S dzz
154 -0.637452 2 S dyy 57 0.519508 1 Zn dyy
132 -0.473873 2 S s 179 -0.452446 3 S px
191 -0.423074 3 S dyy 193 0.411480 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409898D-01
MO Center= 4.6D-01, 1.6D-01, -3.4D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.557561 1 Zn px 169 -14.331092 3 S s
132 12.155572 2 S s 179 4.261738 3 S px
142 3.496012 2 S px 162 -1.787200 3 S s
27 1.672216 1 Zn px 170 1.572111 3 S px
133 1.301610 2 S px 125 1.022252 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621913D-01
MO Center= 5.5D-02, 1.6D-01, 3.5D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.593603 3 S py 143 1.430898 2 S py
171 -1.222112 3 S py 134 -1.149668 2 S py
189 -0.932840 3 S dxy 152 0.883057 2 S dxy
16 -0.477953 1 Zn py 28 0.448905 1 Zn py
140 -0.420794 2 S py 177 -0.413109 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745255D-01
MO Center= -1.3D-01, 1.6D-01, -8.4D-08, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469385 2 S pz 181 1.358039 3 S pz
172 -1.097631 3 S pz 135 -1.079668 2 S pz
153 1.002973 2 S dxz 190 -0.868231 3 S dxz
17 -0.467039 1 Zn pz 178 -0.410669 3 S pz
29 0.406902 1 Zn pz 141 -0.383474 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.863627D-01
MO Center= -3.2D-01, 1.6D-01, 4.6D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.384602 1 Zn s 169 -8.664039 3 S s
132 -6.256120 2 S s 170 3.555301 3 S px
125 3.527280 2 S s 59 -2.725128 1 Zn dzz
57 -2.699973 1 Zn dyy 133 -2.416788 2 S px
24 2.115155 1 Zn px 124 -1.316161 2 S s
Vector 71 Occ=0.000000D+00 E= 3.017793D-01
MO Center= 2.4D-01, 1.6D-01, 5.1D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.195089 1 Zn px 132 7.616325 2 S s
162 -6.484809 3 S s 125 5.926996 2 S s
169 -4.541846 3 S s 7 -4.050192 1 Zn s
133 2.758176 2 S px 161 1.936598 3 S s
188 1.543620 3 S dxx 124 -1.524816 2 S s
Vector 72 Occ=0.000000D+00 E= 3.682131D-01
MO Center= -8.9D-02, 1.6D-01, -9.1D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699821 1 Zn dxy 180 -1.683592 3 S py
143 1.617689 2 S py 49 -1.256763 1 Zn dxy
152 1.014229 2 S dxy 189 0.917585 3 S dxy
31 0.577354 1 Zn dxy 171 0.532504 3 S py
134 -0.513766 2 S py 37 -0.340980 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.779233D-01
MO Center= 2.0D-01, 1.6D-01, 8.2D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.679844 1 Zn dxz 181 -1.734660 3 S pz
144 1.522103 2 S pz 50 -1.297015 1 Zn dxz
190 1.021185 3 S dxz 153 0.900492 2 S dxz
32 0.599444 1 Zn dxz 172 0.563784 3 S pz
135 -0.458362 2 S pz 38 -0.347045 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966141D-01
MO Center= 1.9D-02, 1.6D-01, 1.7D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.778216 1 Zn dxx 4 2.593651 1 Zn s
5 2.493044 1 Zn s 169 -2.075407 3 S s
59 1.803830 1 Zn dzz 57 1.790923 1 Zn dyy
132 -1.611844 2 S s 170 1.255338 3 S px
133 -1.059653 2 S px 162 -0.924674 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002603D-01
MO Center= 2.1D-02, 1.6D-01, -2.9D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710178 1 Zn dyz 58 -1.550978 1 Zn dyz
34 -1.364313 1 Zn dyz 40 0.659621 1 Zn dyz
109 0.275807 1 Zn gxxyz 116 0.275315 1 Zn gyyyz
118 0.274994 1 Zn gyzzz 46 -0.218788 1 Zn dyz
94 0.025017 1 Zn gxxyz 103 0.025142 1 Zn gyzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.042022 0.299270 0.000000 0.002055 -0.000003 -0.000000
2 S -4.187677 0.316948 0.000000 0.000000 0.000000 0.000000
3 S 4.155655 0.279878 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 71043.0 date: Thu Mar 31 00:49:36 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2575.577845041254
One electron energy = -4088.023758612476
Coulomb energy = 1373.903985089294
Exchange-Corr. energy = -122.281674587515
Nuclear repulsion energy = 260.823603069443
Numeric. integr. density = 60.999999957076
Total iterative time = 177.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.706270D-01
MO Center= -2.0D+00, 1.7D-01, 6.2D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.713701 2 S s 123 -0.361192 2 S s
125 0.277174 2 S s 122 -0.220392 2 S s
30 0.137936 1 Zn dxx 121 0.102326 2 S s
154 0.063739 2 S dyy 33 -0.061854 1 Zn dyy
35 -0.062163 1 Zn dzz 139 0.056705 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947176D-01
MO Center= 1.8D+00, 1.5D-01, 1.2D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.659170 3 S s 160 -0.341567 3 S s
162 0.296618 3 S s 159 -0.214338 3 S s
30 0.206736 1 Zn dxx 124 -0.100899 2 S s
33 -0.100084 1 Zn dyy 158 0.098901 3 S s
35 -0.096843 1 Zn dzz 188 0.069263 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.716352D-01
MO Center= 6.5D-03, 1.6D-01, -7.5D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631351 1 Zn dxz 50 0.221744 1 Zn dxz
141 -0.043022 2 S pz 178 0.033985 3 S pz
44 0.033407 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.709300D-01
MO Center= 1.1D-04, 1.6D-01, 8.8D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631227 1 Zn dxy 49 0.224323 1 Zn dxy
140 -0.048344 2 S py 43 0.033777 1 Zn dxy
177 0.025138 3 S py
Vector 24 Occ=1.000000D+00 E=-7.690295D-01
MO Center= 1.3D-02, 1.6D-01, -2.4D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.885369 1 Zn dyy 35 -0.757517 1 Zn dzz
30 -0.121792 1 Zn dxx 51 0.111362 1 Zn dyy
53 -0.091108 1 Zn dzz 161 0.028300 3 S s
Vector 25 Occ=1.000000D+00 E=-7.689351D-01
MO Center= 1.1D-02, 1.6D-01, -7.0D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658891 1 Zn dyz 52 0.204347 1 Zn dyz
46 0.035393 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.642661D-01
MO Center= 9.0D-02, 1.6D-01, 5.7D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.873022 1 Zn dxx 35 -0.567317 1 Zn dzz
33 -0.337665 1 Zn dyy 161 -0.195630 3 S s
124 -0.125407 2 S s 48 0.103822 1 Zn dxx
160 0.095500 3 S s 53 -0.085136 1 Zn dzz
139 0.082998 2 S px 159 0.061672 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842142D-01
MO Center= -1.2D+00, 1.6D-01, 4.7D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.436883 2 S px 4 -0.337708 1 Zn s
136 0.216965 2 S px 125 -0.194155 2 S s
3 -0.164357 1 Zn s 35 0.162725 1 Zn dzz
33 0.153741 1 Zn dyy 129 -0.150774 2 S px
176 -0.145591 3 S px 30 -0.140609 1 Zn dxx
Vector 28 Occ=1.000000D+00 E=-5.613547D-01
MO Center= -2.1D+00, 1.7D-01, -2.1D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631068 2 S py 137 0.304615 2 S py
143 0.249390 2 S py 130 -0.207381 2 S py
31 0.196311 1 Zn dxy 127 -0.108964 2 S py
134 -0.076909 2 S py 152 0.056294 2 S dxy
16 0.037352 1 Zn py 19 0.034032 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.456677D-01
MO Center= -2.1D+00, 1.7D-01, 3.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.619979 2 S pz 138 0.301044 2 S pz
144 0.259771 2 S pz 131 -0.204599 2 S pz
32 0.170878 1 Zn dxz 128 -0.107683 2 S pz
135 -0.079288 2 S pz 178 0.061779 3 S pz
153 0.054161 2 S dxz 181 0.043426 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.310302D-01
MO Center= 1.1D+00, 1.5D-01, -5.8D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454545 3 S px 139 0.289027 2 S px
173 0.234952 3 S px 179 0.171779 3 S px
166 -0.161520 3 S px 162 0.143645 3 S s
136 0.141321 2 S px 4 0.140194 1 Zn s
161 0.131744 3 S s 15 -0.116552 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.905031D-01
MO Center= 2.0D+00, 1.5D-01, -5.8D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.596032 3 S pz 175 0.291920 3 S pz
181 0.285690 3 S pz 32 -0.203540 1 Zn dxz
168 -0.198879 3 S pz 165 -0.105053 3 S pz
141 -0.084577 2 S pz 172 -0.079310 3 S pz
17 0.051008 1 Zn pz 190 -0.048219 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.928233D-01
MO Center= 2.0D+00, 1.5D-01, 1.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556615 3 S py 180 0.331577 3 S py
174 0.268631 3 S py 167 -0.187156 3 S py
31 -0.176822 1 Zn dxy 164 -0.099263 3 S py
171 -0.083247 3 S py 16 0.082696 1 Zn py
19 0.072540 1 Zn py 140 -0.050988 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626349D-01
MO Center= -4.8D-02, 1.6D-01, 2.1D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474913 1 Zn s 176 -0.323606 3 S px
7 -0.321123 1 Zn s 139 0.322493 2 S px
30 -0.279499 1 Zn dxx 124 0.227692 2 S s
142 0.226035 2 S px 179 -0.208511 3 S px
161 0.192680 3 S s 173 -0.158225 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108965D-01
MO Center= -2.7D-02, 1.6D-01, 4.7D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585806 1 Zn pz 17 0.392411 1 Zn pz
20 0.329561 1 Zn pz 178 -0.191027 3 S pz
141 -0.179100 2 S pz 144 -0.163132 2 S pz
153 0.160504 2 S dxz 181 -0.160842 3 S pz
190 -0.130435 3 S dxz 175 -0.090849 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.107519D-01
MO Center= 5.0D-03, 1.6D-01, -4.8D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587232 1 Zn py 16 0.391689 1 Zn py
19 0.328070 1 Zn py 177 -0.220738 3 S py
180 -0.192575 3 S py 140 -0.178238 2 S py
152 0.169531 2 S dxy 143 -0.168059 2 S py
189 -0.112577 3 S dxy 174 -0.103137 3 S py
Vector 36 Occ=0.000000D+00 E=-1.292944D-01
MO Center= -1.4D+00, 1.6D-01, -1.4D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.387772 2 S s 7 -1.087003 1 Zn s
8 0.800815 1 Zn s 4 0.600287 1 Zn s
133 0.409647 2 S px 169 0.390558 3 S s
142 0.344753 2 S px 5 0.252544 1 Zn s
124 -0.212200 2 S s 24 0.208170 1 Zn px
Vector 37 Occ=0.000000D+00 E=-1.170189D-01
MO Center= 9.0D-01, 1.5D-01, -2.1D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.546579 1 Zn px 169 0.509371 3 S s
8 0.403821 1 Zn s 162 -0.367960 3 S s
24 0.317756 1 Zn px 7 -0.282141 1 Zn s
161 -0.230840 3 S s 4 0.223019 1 Zn s
125 0.223112 2 S s 124 0.217348 2 S s
Vector 38 Occ=0.000000D+00 E=-9.020663D-02
MO Center= -8.2D-01, 1.6D-01, 4.2D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.786241 1 Zn py 134 0.512084 2 S py
25 -0.319070 1 Zn py 16 -0.188415 1 Zn py
152 -0.166085 2 S dxy 19 -0.155865 1 Zn py
171 0.151793 3 S py 140 -0.120928 2 S py
55 0.102739 1 Zn dxy 189 0.083037 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.963270D-02
MO Center= -6.1D-01, 1.6D-01, -2.6D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804967 1 Zn pz 135 0.471546 2 S pz
26 -0.339131 1 Zn pz 172 0.188507 3 S pz
17 -0.186574 1 Zn pz 20 -0.154523 1 Zn pz
153 -0.150817 2 S dxz 141 -0.114136 2 S pz
190 0.098571 3 S dxz 178 -0.072043 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.238230D-02
MO Center= -1.3D+00, 1.6D-01, -3.2D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.670611 2 S px 132 1.457933 2 S s
169 -1.332508 3 S s 24 1.153300 1 Zn px
7 0.554656 1 Zn s 8 -0.511444 1 Zn s
179 0.488444 3 S px 59 -0.403816 1 Zn dzz
170 -0.400682 3 S px 57 -0.346086 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.934987D-02
MO Center= 2.4D-01, 1.6D-01, -5.9D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.228011 2 S pz 172 -1.011254 3 S pz
144 -0.307175 2 S pz 181 0.287338 3 S pz
29 -0.261306 1 Zn pz 56 0.194292 1 Zn dxz
141 -0.149932 2 S pz 178 0.144670 3 S pz
153 -0.093151 2 S dxz 190 -0.086674 3 S dxz
Vector 42 Occ=0.000000D+00 E=-5.848214D-02
MO Center= 2.5D-01, 1.6D-01, 1.2D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.272655 2 S py 171 -0.942381 3 S py
28 -0.377379 1 Zn py 143 -0.302556 2 S py
180 0.300357 3 S py 55 0.200153 1 Zn dxy
140 -0.149049 2 S py 177 0.148265 3 S py
152 -0.102923 2 S dxy 137 -0.086833 2 S py
Vector 43 Occ=0.000000D+00 E=-5.653964D-02
MO Center= 1.5D+00, 1.5D-01, -5.8D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.313918 2 S s 169 -4.787427 3 S s
24 4.206802 1 Zn px 170 2.524123 3 S px
133 1.781996 2 S px 142 0.797694 2 S px
27 0.554107 1 Zn px 8 -0.384982 1 Zn s
15 0.372659 1 Zn px 125 0.306308 2 S s
Vector 44 Occ=0.000000D+00 E=-4.266921D-02
MO Center= -1.2D-01, 1.6D-01, -9.8D-12, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663820 1 Zn dyz 155 0.363914 2 S dyz
192 0.203120 3 S dyz 52 -0.166666 1 Zn dyz
40 -0.145912 1 Zn dyz 34 -0.116075 1 Zn dyz
149 0.088381 2 S dyz 116 -0.053933 1 Zn gyyyz
118 -0.053978 1 Zn gyzzz 186 0.053496 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.214032D-02
MO Center= -1.4D-01, 1.6D-01, 5.5D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854176 1 Zn dyy 59 -0.799121 1 Zn dzz
132 -0.757680 2 S s 169 0.544632 3 S s
24 -0.493008 1 Zn px 133 -0.315432 2 S px
170 -0.258828 3 S px 156 -0.186566 2 S dzz
154 0.175437 2 S dyy 27 -0.101239 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475642D-02
MO Center= -6.3D-01, 1.6D-01, -2.1D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.414728 1 Zn s 8 -3.549767 1 Zn s
169 1.844477 3 S s 54 -1.610426 1 Zn dxx
59 -1.143996 1 Zn dzz 57 -1.120954 1 Zn dyy
133 -0.974660 2 S px 132 0.920243 2 S s
142 0.736775 2 S px 179 -0.726642 3 S px
Vector 47 Occ=0.000000D+00 E=-2.141211D-02
MO Center= 5.9D-01, 1.6D-01, -4.2D-08, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.409777 3 S s 27 2.327877 1 Zn px
132 2.109349 2 S s 7 -1.250374 1 Zn s
125 -1.031390 2 S s 162 0.727436 3 S s
170 -0.675222 3 S px 8 0.667568 1 Zn s
54 0.426945 1 Zn dxx 179 0.351162 3 S px
Vector 48 Occ=0.000000D+00 E=-2.004128D-02
MO Center= 2.3D-01, 1.6D-01, 2.7D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.955276 3 S pz 29 -1.631077 1 Zn pz
135 1.564283 2 S pz 181 -0.638386 3 S pz
26 -0.515465 1 Zn pz 144 -0.308210 2 S pz
56 0.203283 1 Zn dxz 153 -0.165381 2 S dxz
178 -0.126423 3 S pz 141 -0.096973 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.897351D-02
MO Center= 3.6D-01, 1.5D-01, -2.1D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.049609 3 S py 28 -1.611081 1 Zn py
134 1.454986 2 S py 180 -0.737961 3 S py
25 -0.502116 1 Zn py 55 0.276789 1 Zn dxy
143 -0.238721 2 S py 152 -0.185488 2 S dxy
177 -0.142776 3 S py 174 -0.092323 3 S py
Vector 50 Occ=0.000000D+00 E=-1.924782D-03
MO Center= 6.0D-02, 1.6D-01, 9.2D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.260662 1 Zn dxy 143 0.855666 2 S py
180 -0.792161 3 S py 134 -0.590251 2 S py
152 -0.479571 2 S dxy 189 -0.324840 3 S dxy
25 0.262500 1 Zn py 31 -0.196731 1 Zn dxy
28 0.174275 1 Zn py 146 -0.154431 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.612429D-03
MO Center= 4.3D-02, 1.6D-01, -9.1D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.268494 1 Zn dxz 144 0.852259 2 S pz
181 -0.810149 3 S pz 135 -0.492271 2 S pz
153 -0.455252 2 S dxz 190 -0.369990 3 S dxz
32 -0.195921 1 Zn dxz 147 -0.149258 2 S dxz
26 0.134795 1 Zn pz 29 0.135030 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.168015D-02
MO Center= -5.0D-02, 1.6D-01, 6.2D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.530737 1 Zn s 169 -9.685968 3 S s
132 -7.438414 2 S s 170 3.940460 3 S px
133 -3.816051 2 S px 8 -1.704184 1 Zn s
57 -1.022114 1 Zn dyy 59 -1.004922 1 Zn dzz
24 0.859058 1 Zn px 179 0.625562 3 S px
Vector 53 Occ=0.000000D+00 E= 3.501407D-02
MO Center= 2.5D-01, 1.6D-01, 1.5D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.113789 2 S s 24 5.153136 1 Zn px
169 -4.187421 3 S s 7 -3.379312 1 Zn s
142 1.868204 2 S px 179 1.721779 3 S px
27 1.475509 1 Zn px 125 1.101202 2 S s
15 0.996306 1 Zn px 170 -0.933379 3 S px
Vector 54 Occ=0.000000D+00 E= 4.671792D-02
MO Center= 5.3D-03, 1.5D-01, -1.8D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677668 1 Zn py 16 -0.911136 1 Zn py
171 -0.750351 3 S py 19 -0.742525 1 Zn py
134 -0.668335 2 S py 28 -0.614593 1 Zn py
13 -0.304303 1 Zn py 88 0.278141 1 Zn fyzz
86 0.275500 1 Zn fyyy 81 0.235942 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.818510D-02
MO Center= 1.3D-02, 1.6D-01, 1.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684292 1 Zn pz 17 -0.910040 1 Zn pz
20 -0.741583 1 Zn pz 172 -0.738249 3 S pz
135 -0.692576 2 S pz 29 -0.603925 1 Zn pz
14 -0.304224 1 Zn pz 89 0.278215 1 Zn fzzz
87 0.275640 1 Zn fyyz 82 0.235544 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.410132D-02
MO Center= -1.7D+00, 1.7D-01, 1.3D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.271730 1 Zn px 132 14.367162 2 S s
169 -14.168917 3 S s 133 5.616501 2 S px
170 4.244024 3 S px 7 2.010360 1 Zn s
162 -1.302427 3 S s 179 1.232581 3 S px
59 -1.048533 1 Zn dzz 57 -1.013107 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.860325D-02
MO Center= 1.8D+00, 1.5D-01, -6.7D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.946071 3 S s 24 6.817907 1 Zn px
132 5.787453 2 S s 170 3.878130 3 S px
7 -3.085723 1 Zn s 162 2.442985 3 S s
125 2.374497 2 S s 57 2.276176 1 Zn dyy
59 2.279821 1 Zn dzz 142 2.113383 2 S px
Vector 58 Occ=0.000000D+00 E= 1.348017D-01
MO Center= -1.6D+00, 1.7D-01, -1.3D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.450519 2 S dyz 58 -0.496263 1 Zn dyz
192 -0.443985 3 S dyz 149 0.332309 2 S dyz
84 -0.127650 1 Zn fxyz 186 -0.094530 3 S dyz
52 0.040964 1 Zn dyz 40 0.036567 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.354198D-01
MO Center= -1.6D+00, 1.7D-01, 2.7D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744585 2 S dyy 156 -0.707463 2 S dzz
7 0.540184 1 Zn s 57 -0.417815 1 Zn dyy
142 -0.258539 2 S px 169 -0.243551 3 S s
162 -0.234069 3 S s 193 0.230395 3 S dzz
179 0.221854 3 S px 4 -0.202440 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.588576D-01
MO Center= -1.7D+00, 1.6D-01, -5.2D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.756906 2 S py 134 -2.448653 2 S py
140 -0.815370 2 S py 180 -0.816527 3 S py
28 0.482295 1 Zn py 171 0.399988 3 S py
152 -0.390802 2 S dxy 177 0.334094 3 S py
49 0.148480 1 Zn dxy 25 0.129950 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.620280D-01
MO Center= -1.4D+00, 1.6D-01, 5.0D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.635493 2 S pz 135 -2.262646 2 S pz
181 -1.214243 3 S pz 141 -0.789977 2 S pz
172 0.770925 3 S pz 178 0.424850 3 S pz
29 0.353200 1 Zn pz 153 -0.331438 2 S dxz
50 0.150053 1 Zn dxz 138 -0.124366 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755655D-01
MO Center= -4.2D-01, 1.6D-01, 3.3D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.599834 1 Zn s 54 -7.938039 1 Zn dxx
57 -3.917781 1 Zn dyy 59 -3.901874 1 Zn dzz
142 3.694827 2 S px 179 -3.173005 3 S px
8 -3.042714 1 Zn s 162 3.033934 3 S s
125 2.593824 2 S s 132 2.335314 2 S s
Vector 63 Occ=0.000000D+00 E= 1.923714D-01
MO Center= 1.3D+00, 1.5D-01, -8.5D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.570096 3 S pz 172 2.405510 3 S pz
135 1.295106 2 S pz 144 -1.026457 2 S pz
29 -0.853940 1 Zn pz 178 0.728801 3 S pz
190 -0.635136 3 S dxz 153 0.592477 2 S dxz
141 0.279367 2 S pz 56 0.214672 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988734D-01
MO Center= 1.6D+00, 1.5D-01, 5.1D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.729432 3 S py 171 -2.443377 3 S py
134 -0.942703 2 S py 177 -0.798189 3 S py
28 0.780500 1 Zn py 189 0.616632 3 S dxy
152 -0.587279 2 S dxy 143 0.581393 2 S py
55 -0.367217 1 Zn dxy 25 0.184867 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.229678D-01
MO Center= 1.7D+00, 1.5D-01, 2.2D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.481927 3 S dyz 58 -0.664355 1 Zn dyz
155 0.414423 2 S dyz 186 0.328445 3 S dyz
149 0.102352 2 S dyz 84 0.091101 1 Zn fxyz
52 0.070295 1 Zn dyz 40 0.049026 1 Zn dyz
109 0.025606 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.269695D-01
MO Center= 1.8D+00, 1.5D-01, 7.4D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.155795 3 S s 7 -0.929625 1 Zn s
24 -0.876088 1 Zn px 193 -0.754087 3 S dzz
191 0.723770 3 S dyy 132 -0.599478 2 S s
59 0.567168 1 Zn dzz 179 -0.492198 3 S px
142 -0.298533 2 S px 156 -0.199223 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400384D-01
MO Center= 4.1D-01, 1.6D-01, 8.9D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.578763 1 Zn px 169 -14.119370 3 S s
132 12.422622 2 S s 179 4.249460 3 S px
142 3.525644 2 S px 162 -1.825061 3 S s
27 1.680437 1 Zn px 170 1.527996 3 S px
133 1.343024 2 S px 54 0.940811 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.573699D-01
MO Center= -1.6D-01, 1.6D-01, -2.6D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.681186 2 S pz 181 1.450711 3 S pz
135 -1.248834 2 S pz 172 -1.253001 3 S pz
153 0.985071 2 S dxz 190 -0.769459 3 S dxz
17 -0.480651 1 Zn pz 29 0.474704 1 Zn pz
56 0.466184 1 Zn dxz 178 -0.454436 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.575855D-01
MO Center= -2.5D-01, 1.6D-01, 2.1D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770424 2 S py 180 1.376778 3 S py
134 -1.265366 2 S py 171 -1.256621 3 S py
152 1.028039 2 S dxy 55 0.761566 1 Zn dxy
189 -0.682459 3 S dxy 177 -0.485844 3 S py
28 0.482000 1 Zn py 16 -0.466926 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.800310D-01
MO Center= -4.5D-01, 1.6D-01, -6.3D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.249221 1 Zn s 169 -9.713239 3 S s
24 4.830021 1 Zn px 125 4.841229 2 S s
132 -3.935434 2 S s 170 3.917452 3 S px
57 -2.613874 1 Zn dyy 59 -2.610301 1 Zn dzz
124 -1.650466 2 S s 133 -1.600994 2 S px
Vector 71 Occ=0.000000D+00 E= 3.021616D-01
MO Center= 5.0D-01, 1.6D-01, -7.1D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.379106 1 Zn px 132 9.020411 2 S s
7 -8.164934 1 Zn s 162 -6.254798 3 S s
125 5.100160 2 S s 133 3.213393 2 S px
169 -2.224999 3 S s 161 1.959709 3 S s
188 1.601630 3 S dxx 57 1.269627 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.678343D-01
MO Center= 3.4D-01, 1.6D-01, 8.2D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.686756 1 Zn dxz 181 -1.773586 3 S pz
144 1.527766 2 S pz 50 -1.230278 1 Zn dxz
190 1.079907 3 S dxz 153 0.843035 2 S dxz
172 0.590582 3 S pz 32 0.563944 1 Zn dxz
135 -0.460105 2 S pz 38 -0.335627 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.710322D-01
MO Center= 5.4D-01, 1.5D-01, -7.5D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.626826 1 Zn dxy 180 -1.794138 3 S py
143 1.444883 2 S py 49 -1.250103 1 Zn dxy
189 1.146948 3 S dxy 152 0.749187 2 S dxy
171 0.610217 3 S py 31 0.576776 1 Zn dxy
134 -0.417190 2 S py 37 -0.336800 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.901352D-01
MO Center= -1.5D-01, 1.6D-01, -2.8D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.518232 1 Zn dxx 4 2.563627 1 Zn s
5 2.410965 1 Zn s 169 -2.090070 3 S s
132 -1.814896 2 S s 57 1.677528 1 Zn dyy
59 1.655548 1 Zn dzz 133 -1.266180 2 S px
170 1.222551 3 S px 162 -0.983701 3 S s
Vector 75 Occ=0.000000D+00 E= 5.018922D-01
MO Center= 1.1D-02, 1.6D-01, -1.5D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709835 1 Zn dyz 58 -1.548243 1 Zn dyz
34 -1.363276 1 Zn dyz 40 0.659046 1 Zn dyz
109 0.275761 1 Zn gxxyz 116 0.275373 1 Zn gyyyz
118 0.275000 1 Zn gyzzz 46 -0.218603 1 Zn dyz
103 0.025126 1 Zn gyzzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.248920D-01
MO Center= 1.5D+00, 1.5D-01, -6.6D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.637773 3 S s 160 -0.328272 3 S s
162 0.275547 3 S s 30 0.225220 1 Zn dxx
159 -0.202714 3 S s 124 0.195083 2 S s
35 -0.105152 1 Zn dzz 33 -0.104109 1 Zn dyy
123 -0.102604 2 S s 125 0.099964 2 S s
Vector 21 Occ=1.000000D+00 E=-8.953358D-01
MO Center= -1.5D+00, 1.6D-01, -1.2D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.630719 2 S s 123 -0.326252 2 S s
125 0.281587 2 S s 161 -0.255418 3 S s
122 -0.208130 2 S s 160 0.129031 3 S s
30 0.126159 1 Zn dxx 121 0.095704 2 S s
162 -0.091137 3 S s 159 0.080199 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703149D-01
MO Center= 1.8D-02, 1.6D-01, 1.2D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631820 1 Zn dxy 49 0.226237 1 Zn dxy
177 0.042667 3 S py 43 0.033915 1 Zn dxy
140 -0.025976 2 S py
Vector 23 Occ=1.000000D+00 E=-7.685548D-01
MO Center= 1.1D-02, 1.6D-01, -1.5D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.868468 1 Zn dyy 35 -0.783180 1 Zn dzz
51 0.109274 1 Zn dyy 53 -0.095504 1 Zn dzz
30 -0.080805 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.685006D-01
MO Center= 1.1D-02, 1.6D-01, 4.0D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658633 1 Zn dyz 52 0.205652 1 Zn dyz
46 0.035564 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665626D-01
MO Center= 1.1D-02, 1.6D-01, -1.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632947 1 Zn dxz 50 0.226958 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.032827 3 S pz
141 -0.030720 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.621148D-01
MO Center= -2.1D-02, 1.6D-01, 5.0D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875894 1 Zn dxx 35 -0.532267 1 Zn dzz
33 -0.380376 1 Zn dyy 124 -0.177826 2 S s
161 -0.161501 3 S s 48 0.105990 1 Zn dxx
123 0.086954 2 S s 53 -0.082242 1 Zn dzz
160 0.077125 3 S s 176 -0.065356 3 S px
Vector 27 Occ=1.000000D+00 E=-5.739195D-01
MO Center= -3.1D-01, 1.6D-01, 1.1D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356913 1 Zn s 139 -0.321471 2 S px
176 0.262253 3 S px 3 0.176852 1 Zn s
125 0.171529 2 S s 136 -0.170014 2 S px
35 -0.158873 1 Zn dzz 162 0.156400 3 S s
33 -0.151787 1 Zn dyy 173 0.135175 3 S px
Vector 28 Occ=1.000000D+00 E=-5.295032D-01
MO Center= 2.7D-01, 1.6D-01, -4.3D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418816 3 S px 139 0.366020 2 S px
173 0.209425 3 S px 136 0.190128 2 S px
142 0.152701 2 S px 179 0.149391 3 S px
166 -0.144757 3 S px 15 -0.129610 1 Zn px
162 0.130022 3 S s 129 -0.129089 2 S px
Vector 29 Occ=1.000000D+00 E=-5.271667D-01
MO Center= 2.1D+00, 1.5D-01, 5.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616502 3 S py 174 0.296683 3 S py
180 0.262705 3 S py 167 -0.203151 3 S py
31 -0.184450 1 Zn dxy 164 -0.106895 3 S py
171 -0.079814 3 S py 189 -0.058552 3 S dxy
16 0.051000 1 Zn py 19 0.045909 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.668822D-01
MO Center= 4.9D-01, 1.6D-01, -1.2D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.450311 3 S pz 141 0.340232 2 S pz
181 0.241698 3 S pz 175 0.217212 3 S pz
144 0.199277 2 S pz 138 0.165593 2 S pz
168 -0.150185 3 S pz 131 -0.114450 2 S pz
17 0.095813 1 Zn pz 20 0.084881 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248902D-01
MO Center= -5.1D-01, 1.6D-01, -6.9D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.464592 2 S pz 178 -0.371971 3 S pz
32 0.257163 1 Zn dxz 144 0.254140 2 S pz
138 0.226949 2 S pz 181 -0.185674 3 S pz
175 -0.180297 3 S pz 131 -0.155679 2 S pz
168 0.123724 3 S pz 128 -0.082577 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.098557D-01
MO Center= -2.0D+00, 1.7D-01, 1.0D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563458 2 S py 143 0.334253 2 S py
137 0.273860 2 S py 130 -0.189585 2 S py
31 0.186534 1 Zn dxy 127 -0.100649 2 S py
134 -0.085113 2 S py 16 0.069651 1 Zn py
177 -0.067095 3 S py 19 0.061153 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593282D-01
MO Center= -3.8D-02, 1.6D-01, 5.9D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484307 1 Zn s 7 -0.364708 1 Zn s
139 0.325335 2 S px 176 -0.321142 3 S px
30 -0.290739 1 Zn dxx 142 0.238901 2 S px
124 0.213873 2 S s 179 -0.208117 3 S px
161 0.203612 3 S s 136 0.157670 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115793D-01
MO Center= -4.7D-02, 1.6D-01, -5.3D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587173 1 Zn py 16 0.397267 1 Zn py
19 0.332790 1 Zn py 140 -0.213476 2 S py
143 -0.207474 2 S py 177 -0.186135 3 S py
180 -0.162749 3 S py 189 -0.145439 3 S dxy
152 0.126946 2 S dxy 137 -0.100140 2 S py
Vector 35 Occ=0.000000D+00 E=-2.056186D-01
MO Center= -3.6D-02, 1.6D-01, 4.6D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601014 1 Zn pz 17 0.392631 1 Zn pz
20 0.329230 1 Zn pz 144 -0.213480 2 S pz
141 -0.209641 2 S pz 178 -0.207144 3 S pz
181 -0.187886 3 S pz 153 0.133967 2 S dxz
190 -0.122323 3 S dxz 138 -0.098618 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264556D-01
MO Center= -8.6D-01, 1.6D-01, 4.3D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.086683 2 S s 7 -0.979030 1 Zn s
8 0.890230 1 Zn s 4 0.605900 1 Zn s
169 0.575592 3 S s 133 0.346545 2 S px
142 0.289833 2 S px 179 -0.238759 3 S px
5 0.236261 1 Zn s 170 -0.234523 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164500D-01
MO Center= 5.0D-01, 1.6D-01, 5.1D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.573025 1 Zn px 169 0.572113 3 S s
162 -0.344962 3 S s 125 0.272176 2 S s
132 -0.257798 2 S s 8 0.244106 1 Zn s
161 -0.244791 3 S s 24 0.232623 1 Zn px
7 -0.215720 1 Zn s 124 0.216363 2 S s
Vector 38 Occ=0.000000D+00 E=-8.917761D-02
MO Center= -1.5D-01, 1.6D-01, 3.5D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828825 1 Zn py 134 0.368642 2 S py
25 -0.303180 1 Zn py 171 0.255694 3 S py
16 -0.194308 1 Zn py 19 -0.160885 1 Zn py
189 0.121637 3 S dxy 152 -0.109418 2 S dxy
140 -0.102032 2 S py 177 -0.084219 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850574D-02
MO Center= -4.4D-01, 1.6D-01, -7.6D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.842172 1 Zn pz 135 0.419771 2 S pz
26 -0.308499 1 Zn pz 17 -0.191465 1 Zn pz
172 0.187812 3 S pz 20 -0.158717 1 Zn pz
153 -0.118520 2 S dxz 141 -0.105784 2 S pz
190 0.095607 3 S dxz 178 -0.072694 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.144093D-02
MO Center= -9.6D-01, 1.6D-01, 6.7D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.582920 2 S px 132 0.946145 2 S s
169 -0.895852 3 S s 24 0.733892 1 Zn px
170 -0.620993 3 S px 179 0.443446 3 S px
7 0.395662 1 Zn s 8 -0.379964 1 Zn s
59 -0.373801 1 Zn dzz 57 -0.348841 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813411D-02
MO Center= 5.9D-02, 1.6D-01, 4.3D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.212694 2 S py 171 -1.100583 3 S py
143 -0.373921 2 S py 180 0.285146 3 S py
55 0.199352 1 Zn dxy 140 -0.156684 2 S py
177 0.144755 3 S py 189 -0.102251 3 S dxy
137 -0.087967 2 S py 174 0.082010 3 S py
Vector 42 Occ=0.000000D+00 E=-5.607267D-02
MO Center= 1.0D-01, 1.6D-01, -1.7D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.297709 2 S pz 172 -1.044210 3 S pz
144 -0.397409 2 S pz 181 0.323768 3 S pz
29 -0.216361 1 Zn pz 56 0.185521 1 Zn dxz
141 -0.152894 2 S pz 178 0.141343 3 S pz
138 -0.088418 2 S pz 190 -0.082851 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.511355D-02
MO Center= 1.1D+00, 1.5D-01, 1.2D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.358962 2 S s 169 -5.159364 3 S s
24 4.410410 1 Zn px 170 2.483030 3 S px
133 2.120788 2 S px 142 0.639782 2 S px
27 0.498104 1 Zn px 179 0.426804 3 S px
15 0.366653 1 Zn px 7 -0.244434 1 Zn s
Vector 44 Occ=0.000000D+00 E=-3.985656D-02
MO Center= 4.5D-02, 1.6D-01, -7.3D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697362 1 Zn dyz 192 0.260148 3 S dyz
155 0.216783 2 S dyz 52 -0.164276 1 Zn dyz
40 -0.146314 1 Zn dyz 34 -0.121603 1 Zn dyz
186 0.065861 3 S dyz 149 0.054640 2 S dyz
116 -0.053990 1 Zn gyyyz 118 -0.054021 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.948064D-02
MO Center= 4.6D-02, 1.6D-01, -4.4D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.172781 2 S s 59 -0.984906 1 Zn dzz
7 0.896691 1 Zn s 24 0.693411 1 Zn px
8 -0.674527 1 Zn s 57 0.660798 1 Zn dyy
169 -0.596941 3 S s 170 0.516017 3 S px
54 -0.292769 1 Zn dxx 133 0.237294 2 S px
Vector 46 Occ=0.000000D+00 E=-3.315235D-02
MO Center= -3.8D-01, 1.6D-01, 6.3D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129953 1 Zn s 8 -3.533567 1 Zn s
54 -1.618085 1 Zn dxx 132 1.596728 2 S s
169 1.421198 3 S s 57 -1.247592 1 Zn dyy
59 -0.916532 1 Zn dzz 142 0.795485 2 S px
179 -0.729760 3 S px 133 -0.562251 2 S px
Vector 47 Occ=0.000000D+00 E=-1.945615D-02
MO Center= 6.3D-02, 1.6D-01, -1.3D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.824412 3 S py 134 1.788984 2 S py
28 -1.642073 1 Zn py 25 -0.557832 1 Zn py
143 -0.495924 2 S py 180 -0.495627 3 S py
189 0.126635 3 S dxy 177 -0.116661 3 S py
152 -0.115836 2 S dxy 140 -0.113761 2 S py
Vector 48 Occ=0.000000D+00 E=-1.901378D-02
MO Center= 3.6D-01, 1.6D-01, -8.6D-08, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.367073 1 Zn px 169 -2.364799 3 S s
132 2.032148 2 S s 125 -0.977840 2 S s
162 0.797142 3 S s 170 -0.601959 3 S px
7 -0.510217 1 Zn s 133 -0.400873 2 S px
8 0.362615 1 Zn s 179 0.261165 3 S px
Vector 49 Occ=0.000000D+00 E=-1.796234D-02
MO Center= 2.5D-01, 1.6D-01, 1.9D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.974063 3 S pz 135 1.698583 2 S pz
29 -1.634484 1 Zn pz 181 -0.616849 3 S pz
26 -0.557080 1 Zn pz 144 -0.439786 2 S pz
178 -0.122234 3 S pz 153 -0.120695 2 S dxz
190 0.106823 3 S dxz 141 -0.102849 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.364145D-04
MO Center= 3.6D-02, 1.6D-01, 9.1D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317671 1 Zn dxy 143 0.858736 2 S py
180 -0.860729 3 S py 189 -0.427261 3 S dxy
152 -0.366334 2 S dxy 171 0.334565 3 S py
134 -0.293536 2 S py 31 -0.201788 1 Zn dxy
183 -0.145355 3 S dxy 146 -0.129356 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.882110D-03
MO Center= 3.0D-02, 1.6D-01, -1.2D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.368176 1 Zn dxz 144 0.885734 2 S pz
181 -0.883117 3 S pz 153 -0.395618 2 S dxz
135 -0.383813 2 S pz 190 -0.365919 3 S dxz
172 0.241398 3 S pz 32 -0.195799 1 Zn dxz
147 -0.136215 2 S dxz 184 -0.131683 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.198293D-02
MO Center= -1.8D-01, 1.6D-01, 4.1D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.605183 1 Zn s 169 -9.159875 3 S s
132 -7.988979 2 S s 133 -3.997422 2 S px
170 3.787761 3 S px 8 -1.739441 1 Zn s
59 -1.026287 1 Zn dzz 57 -1.004383 1 Zn dyy
179 0.606498 3 S px 125 0.507028 2 S s
Vector 53 Occ=0.000000D+00 E= 3.841513D-02
MO Center= 3.1D-01, 1.6D-01, 2.4D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.982025 2 S s 24 5.916790 1 Zn px
169 -4.761418 3 S s 7 -2.910574 1 Zn s
142 1.908043 2 S px 179 1.811645 3 S px
27 1.506416 1 Zn px 162 -1.043988 3 S s
125 1.030630 2 S s 15 1.016637 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.638205D-02
MO Center= 3.6D-02, 1.5D-01, -1.9D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679632 1 Zn py 16 -0.907025 1 Zn py
19 -0.739319 1 Zn py 134 -0.705913 2 S py
171 -0.695655 3 S py 28 -0.625586 1 Zn py
13 -0.303467 1 Zn py 88 0.276582 1 Zn fyzz
86 0.274481 1 Zn fyyy 81 0.233523 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.840725D-02
MO Center= 2.0D-02, 1.6D-01, 1.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680084 1 Zn pz 17 -0.912911 1 Zn pz
20 -0.744150 1 Zn pz 172 -0.718918 3 S pz
135 -0.693738 2 S pz 29 -0.620596 1 Zn pz
14 -0.304989 1 Zn pz 89 0.277271 1 Zn fzzz
87 0.275168 1 Zn fyyz 82 0.236173 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.751381D-02
MO Center= -7.2D-01, 1.6D-01, 5.0D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.230248 1 Zn px 169 -15.722447 3 S s
132 14.523983 2 S s 133 5.421648 2 S px
170 5.234628 3 S px 7 2.196438 1 Zn s
18 -0.973089 1 Zn px 179 0.748725 3 S px
27 0.732608 1 Zn px 162 -0.703004 3 S s
Vector 57 Occ=0.000000D+00 E= 9.757368D-02
MO Center= 7.8D-01, 1.5D-01, 8.1D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.700921 1 Zn s 169 3.680717 3 S s
24 -3.316175 1 Zn px 170 -2.722767 3 S px
125 -2.614567 2 S s 162 -2.621643 3 S s
132 -2.579576 2 S s 59 -2.530536 1 Zn dzz
57 -2.477068 1 Zn dyy 142 -2.317882 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679519D-01
MO Center= 5.9D-01, 1.5D-01, -4.6D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.329124 3 S py 171 -1.905522 3 S py
143 -1.746894 2 S py 134 1.270561 2 S py
177 -0.713082 3 S py 140 0.591390 2 S py
189 0.249688 3 S dxy 49 -0.163042 1 Zn dxy
28 0.145746 1 Zn py 174 -0.111288 3 S py
Vector 59 Occ=0.000000D+00 E= 1.748120D-01
MO Center= -7.6D-01, 1.6D-01, 7.0D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.416674 2 S pz 135 -1.947134 2 S pz
181 -1.650815 3 S pz 172 1.181986 3 S pz
141 -0.774494 2 S pz 178 0.552416 3 S pz
153 -0.231403 2 S dxz 29 0.178771 1 Zn pz
50 0.165371 1 Zn dxz 138 -0.115117 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761530D-01
MO Center= -1.3D-01, 1.6D-01, -6.6D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.751484 1 Zn s 54 -7.354917 1 Zn dxx
59 -3.581953 1 Zn dzz 57 -3.499672 1 Zn dyy
142 3.462101 2 S px 179 -3.075032 3 S px
8 -2.804002 1 Zn s 162 2.751265 3 S s
125 2.697186 2 S s 132 2.470722 2 S s
Vector 61 Occ=0.000000D+00 E= 1.773446D-01
MO Center= 8.3D-01, 1.5D-01, 8.2D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.296484 3 S dyz 155 -0.834274 2 S dyz
186 0.287039 3 S dyz 58 -0.206358 1 Zn dyz
149 -0.180171 2 S dyz 84 0.161059 1 Zn fxyz
Vector 62 Occ=0.000000D+00 E= 1.794558D-01
MO Center= 5.7D-01, 1.6D-01, -2.2D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.300400 1 Zn s 54 -3.108487 1 Zn dxx
57 -1.906543 1 Zn dyy 59 -1.730084 1 Zn dzz
142 1.384923 2 S px 8 -1.275950 1 Zn s
162 0.984294 3 S s 125 0.979002 2 S s
179 -0.880442 3 S px 133 -0.728592 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933275D-01
MO Center= -5.9D-01, 1.6D-01, 9.9D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.286508 2 S py 134 2.213944 2 S py
171 1.765998 3 S py 180 -1.617327 3 S py
28 -0.914089 1 Zn py 140 0.667631 2 S py
152 0.614262 2 S dxy 189 -0.599325 3 S dxy
177 0.447261 3 S py 25 -0.230914 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.024803D-01
MO Center= 7.2D-01, 1.5D-01, -5.9D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.389231 3 S pz 172 2.291534 3 S pz
135 1.719507 2 S pz 144 -1.617982 2 S pz
29 -0.910262 1 Zn pz 178 0.693247 3 S pz
190 -0.583139 3 S dxz 153 0.551849 2 S dxz
141 0.464200 2 S pz 26 -0.233000 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.263845D-01
MO Center= -8.8D-01, 1.6D-01, -2.3D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.299094 2 S dyz 192 0.823821 3 S dyz
58 -0.723790 1 Zn dyz 149 0.290823 2 S dyz
186 0.189130 3 S dyz 52 0.071922 1 Zn dyz
40 0.052608 1 Zn dyz 84 -0.034061 1 Zn fxyz
109 0.027672 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.272533D-01
MO Center= -8.5D-01, 1.6D-01, 3.1D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.110201 3 S s 7 -0.836060 1 Zn s
24 -0.768806 1 Zn px 156 0.648350 2 S dzz
154 -0.642279 2 S dyy 57 0.517159 1 Zn dyy
132 -0.462176 2 S s 179 -0.441142 3 S px
191 -0.415896 3 S dyy 193 0.406025 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409018D-01
MO Center= 4.2D-01, 1.6D-01, -3.1D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.564401 1 Zn px 169 -14.010374 3 S s
132 12.474201 2 S s 179 4.228202 3 S px
142 3.539171 2 S px 162 -1.748617 3 S s
27 1.674601 1 Zn px 170 1.490394 3 S px
133 1.376944 2 S px 125 1.044979 2 S s
Vector 68 Occ=0.000000D+00 E= 2.620980D-01
MO Center= 6.5D-02, 1.6D-01, 3.3D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.597269 3 S py 143 1.428613 2 S py
171 -1.219446 3 S py 134 -1.154049 2 S py
189 -0.938262 3 S dxy 152 0.876147 2 S dxy
16 -0.477375 1 Zn py 28 0.449382 1 Zn py
140 -0.422511 2 S py 177 -0.412224 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745492D-01
MO Center= -1.2D-01, 1.6D-01, -7.8D-08, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.467593 2 S pz 181 1.361648 3 S pz
172 -1.094323 3 S pz 135 -1.082968 2 S pz
153 0.997489 2 S dxz 190 -0.874956 3 S dxz
17 -0.468117 1 Zn pz 178 -0.409387 3 S pz
29 0.406848 1 Zn pz 141 -0.384551 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.866321D-01
MO Center= -2.6D-01, 1.6D-01, 4.1D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.534334 1 Zn s 169 -8.577084 3 S s
132 -6.442253 2 S s 170 3.487128 3 S px
125 3.267567 2 S s 59 -2.761097 1 Zn dzz
57 -2.734506 1 Zn dyy 133 -2.528319 2 S px
24 1.850616 1 Zn px 124 -1.252568 2 S s
Vector 71 Occ=0.000000D+00 E= 3.014377D-01
MO Center= 2.1D-01, 1.6D-01, 4.9D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.246728 1 Zn px 132 7.444229 2 S s
162 -6.480965 3 S s 125 6.056943 2 S s
169 -4.757766 3 S s 7 -3.401750 1 Zn s
133 2.684553 2 S px 161 1.916407 3 S s
170 1.592741 3 S px 124 -1.577399 2 S s
Vector 72 Occ=0.000000D+00 E= 3.682155D-01
MO Center= -1.1D-01, 1.6D-01, -8.3D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.698819 1 Zn dxy 180 -1.660516 3 S py
143 1.639201 2 S py 49 -1.256873 1 Zn dxy
152 1.017527 2 S dxy 189 0.913730 3 S dxy
31 0.577260 1 Zn dxy 134 -0.525620 2 S py
171 0.520086 3 S py 37 -0.340768 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778106D-01
MO Center= 1.8D-01, 1.6D-01, 7.6D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.681215 1 Zn dxz 181 -1.712701 3 S pz
144 1.543819 2 S pz 50 -1.297030 1 Zn dxz
190 1.018531 3 S dxz 153 0.904006 2 S dxz
32 0.598948 1 Zn dxz 172 0.551784 3 S pz
135 -0.469917 2 S pz 38 -0.347089 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966257D-01
MO Center= 1.6D-02, 1.6D-01, 1.3D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.786062 1 Zn dxx 4 2.595648 1 Zn s
5 2.496067 1 Zn s 169 -1.999226 3 S s
59 1.807687 1 Zn dzz 57 1.795319 1 Zn dyy
132 -1.670858 2 S s 170 1.226742 3 S px
133 -1.080638 2 S px 162 -0.883019 3 S s
Vector 75 Occ=0.000000D+00 E= 5.001931D-01
MO Center= 1.0D-02, 1.6D-01, -2.7D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710157 1 Zn dyz 58 -1.551126 1 Zn dyz
34 -1.364261 1 Zn dyz 40 0.659569 1 Zn dyz
109 0.275783 1 Zn gxxyz 116 0.275294 1 Zn gyyyz
118 0.274977 1 Zn gyzzz 46 -0.218772 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025138 1 Zn gyzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.022022 0.299270 0.000000 -0.001955 0.000015 0.000000
2 S -4.187677 0.316948 0.000000 0.000000 0.000000 0.000000
3 S 4.155655 0.279878 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 71271.8 date: Thu Mar 31 00:53:25 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2575.577854034190
One electron energy = -4088.046425686047
Coulomb energy = 1373.916430588688
Exchange-Corr. energy = -122.281983577228
Nuclear repulsion energy = 260.834124640397
Numeric. integr. density = 60.999999956696
Total iterative time = 96.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.707609D-01
MO Center= -2.0D+00, 1.7D-01, 6.2D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714332 2 S s 123 -0.361417 2 S s
125 0.277056 2 S s 122 -0.220540 2 S s
30 0.136464 1 Zn dxx 121 0.102394 2 S s
154 0.063871 2 S dyy 33 -0.061179 1 Zn dyy
35 -0.061466 1 Zn dzz 139 0.056242 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947293D-01
MO Center= 1.8D+00, 1.5D-01, 1.8D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658249 3 S s 160 -0.341209 3 S s
162 0.296662 3 S s 159 -0.214086 3 S s
30 0.209473 1 Zn dxx 33 -0.101359 1 Zn dyy
124 -0.100785 2 S s 158 0.098787 3 S s
35 -0.098103 1 Zn dzz 188 0.069260 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715704D-01
MO Center= 1.2D-02, 1.6D-01, -8.0D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631384 1 Zn dxz 50 0.221751 1 Zn dxz
141 -0.042661 2 S pz 178 0.034300 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708288D-01
MO Center= 6.0D-03, 1.6D-01, 9.8D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631318 1 Zn dxy 49 0.224342 1 Zn dxy
140 -0.047890 2 S py 43 0.033788 1 Zn dxy
177 0.025415 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689549D-01
MO Center= 1.9D-02, 1.6D-01, -2.2D-09, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884773 1 Zn dyy 35 -0.758508 1 Zn dzz
30 -0.120260 1 Zn dxx 51 0.111258 1 Zn dyy
53 -0.091264 1 Zn dzz 161 0.028217 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688615D-01
MO Center= 1.7D-02, 1.6D-01, 1.1D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658885 1 Zn dyz 52 0.204350 1 Zn dyz
46 0.035394 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641212D-01
MO Center= 1.0D-01, 1.6D-01, 6.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872916 1 Zn dxx 35 -0.565870 1 Zn dzz
33 -0.339001 1 Zn dyy 161 -0.197451 3 S s
124 -0.124024 2 S s 48 0.103822 1 Zn dxx
160 0.096374 3 S s 53 -0.084958 1 Zn dzz
139 0.082632 2 S px 159 0.062273 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842198D-01
MO Center= -1.2D+00, 1.6D-01, 1.4D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437627 2 S px 4 -0.337298 1 Zn s
136 0.217251 2 S px 125 -0.193378 2 S s
3 -0.164023 1 Zn s 35 0.162349 1 Zn dzz
33 0.153420 1 Zn dyy 129 -0.150957 2 S px
176 -0.144987 3 S px 162 -0.141890 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616299D-01
MO Center= -2.1D+00, 1.7D-01, -4.8D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631319 2 S py 137 0.304802 2 S py
143 0.249461 2 S py 130 -0.207473 2 S py
31 0.194445 1 Zn dxy 127 -0.109011 2 S py
134 -0.076907 2 S py 152 0.056021 2 S dxy
16 0.036988 1 Zn py 19 0.033705 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461402D-01
MO Center= -2.1D+00, 1.7D-01, 7.8D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620486 2 S pz 138 0.301326 2 S pz
144 0.259749 2 S pz 131 -0.204761 2 S pz
32 0.169489 1 Zn dxz 128 -0.107765 2 S pz
135 -0.079258 2 S pz 178 0.060612 3 S pz
153 0.053910 2 S dxz 181 0.042911 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.310053D-01
MO Center= 1.1D+00, 1.5D-01, -3.4D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454182 3 S px 139 0.288774 2 S px
173 0.234924 3 S px 179 0.171720 3 S px
166 -0.161496 3 S px 162 0.143721 3 S s
4 0.141945 1 Zn s 136 0.141268 2 S px
161 0.132465 3 S s 15 -0.116267 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900600D-01
MO Center= 2.0D+00, 1.5D-01, -8.7D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595676 3 S pz 175 0.291747 3 S pz
181 0.285729 3 S pz 32 -0.204514 1 Zn dxz
168 -0.198787 3 S pz 165 -0.105007 3 S pz
141 -0.083466 2 S pz 172 -0.079318 3 S pz
17 0.051714 1 Zn pz 190 -0.048457 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926705D-01
MO Center= 2.0D+00, 1.5D-01, 1.3D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556160 3 S py 180 0.331240 3 S py
174 0.268430 3 S py 167 -0.187036 3 S py
31 -0.178009 1 Zn dxy 164 -0.099198 3 S py
16 0.083317 1 Zn py 171 -0.083174 3 S py
19 0.073098 1 Zn py 140 -0.050931 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626925D-01
MO Center= -5.3D-02, 1.7D-01, 7.1D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474383 1 Zn s 139 0.322886 2 S px
176 -0.322933 3 S px 7 -0.320147 1 Zn s
30 -0.279265 1 Zn dxx 124 0.227840 2 S s
142 0.227214 2 S px 179 -0.207342 3 S px
161 0.192298 3 S s 173 -0.157969 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108396D-01
MO Center= -2.3D-02, 1.6D-01, 5.1D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585958 1 Zn pz 17 0.392209 1 Zn pz
20 0.329389 1 Zn pz 178 -0.191847 3 S pz
141 -0.178362 2 S pz 144 -0.162259 2 S pz
181 -0.161555 3 S pz 153 0.160591 2 S dxz
190 -0.130417 3 S dxz 175 -0.091170 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106411D-01
MO Center= 9.7D-03, 1.5D-01, -5.2D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587513 1 Zn py 16 0.391316 1 Zn py
19 0.327752 1 Zn py 177 -0.221545 3 S py
180 -0.193283 3 S py 140 -0.177513 2 S py
152 0.169518 2 S dxy 143 -0.167147 2 S py
189 -0.112655 3 S dxy 174 -0.103452 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293532D-01
MO Center= -1.4D+00, 1.7D-01, -2.8D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.396998 2 S s 7 -1.084437 1 Zn s
8 0.799350 1 Zn s 4 0.599562 1 Zn s
133 0.411320 2 S px 169 0.379590 3 S s
142 0.347158 2 S px 5 0.252418 1 Zn s
24 0.220431 1 Zn px 124 -0.213029 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169994D-01
MO Center= 9.0D-01, 1.6D-01, -1.3D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545856 1 Zn px 169 0.500336 3 S s
8 0.405119 1 Zn s 162 -0.370329 3 S s
24 0.323485 1 Zn px 7 -0.274838 1 Zn s
161 -0.230320 3 S s 4 0.222512 1 Zn s
125 0.221952 2 S s 124 0.217309 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021282D-02
MO Center= -8.2D-01, 1.6D-01, 3.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785679 1 Zn py 134 0.514789 2 S py
25 -0.319657 1 Zn py 16 -0.188252 1 Zn py
152 -0.165963 2 S dxy 19 -0.155729 1 Zn py
171 0.150299 3 S py 140 -0.121314 2 S py
55 0.103081 1 Zn dxy 189 0.083236 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.964854D-02
MO Center= -6.2D-01, 1.6D-01, -2.7D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804449 1 Zn pz 135 0.474751 2 S pz
26 -0.339390 1 Zn pz 17 -0.186464 1 Zn pz
172 0.186012 3 S pz 20 -0.154431 1 Zn pz
153 -0.150857 2 S dxz 141 -0.114615 2 S pz
190 0.098619 3 S dxz 178 -0.071520 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240559D-02
MO Center= -1.3D+00, 1.6D-01, -3.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675371 2 S px 132 1.466624 2 S s
169 -1.353753 3 S s 24 1.169069 1 Zn px
7 0.568100 1 Zn s 8 -0.513911 1 Zn s
179 0.488290 3 S px 59 -0.402622 1 Zn dzz
170 -0.389221 3 S px 57 -0.345344 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935312D-02
MO Center= 2.4D-01, 1.6D-01, -6.5D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230784 2 S pz 172 -1.006078 3 S pz
144 -0.307687 2 S pz 181 0.285530 3 S pz
29 -0.266703 1 Zn pz 56 0.194660 1 Zn dxz
141 -0.149991 2 S pz 178 0.144388 3 S pz
153 -0.093359 2 S dxz 138 -0.086215 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.850039D-02
MO Center= 2.5D-01, 1.8D-01, 1.3D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.273807 2 S py 171 -0.937451 3 S py
28 -0.381142 1 Zn py 143 -0.302854 2 S py
180 0.298027 3 S py 55 0.200413 1 Zn dxy
132 0.190835 2 S s 169 -0.172701 3 S s
24 0.155075 1 Zn px 140 -0.148990 2 S py
Vector 43 Occ=0.000000D+00 E=-5.647888D-02
MO Center= 1.5D+00, 1.2D-01, -6.0D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.282632 2 S s 169 -4.802988 3 S s
24 4.196317 1 Zn px 170 2.529736 3 S px
133 1.766121 2 S px 142 0.798360 2 S px
27 0.557680 1 Zn px 8 -0.395652 1 Zn s
15 0.370433 1 Zn px 125 0.304599 2 S s
Vector 44 Occ=0.000000D+00 E=-4.261264D-02
MO Center= -1.1D-01, 1.6D-01, -2.3D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663948 1 Zn dyz 155 0.363855 2 S dyz
192 0.203370 3 S dyz 52 -0.166798 1 Zn dyz
40 -0.145951 1 Zn dyz 34 -0.115978 1 Zn dyz
149 0.088283 2 S dyz 116 -0.053949 1 Zn gyyyz
118 -0.053994 1 Zn gyzzz 186 0.053659 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208601D-02
MO Center= -1.3D-01, 1.6D-01, 5.8D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854511 1 Zn dyy 59 -0.799109 1 Zn dzz
132 -0.746944 2 S s 169 0.538663 3 S s
24 -0.485485 1 Zn px 133 -0.310238 2 S px
170 -0.255695 3 S px 156 -0.186577 2 S dzz
154 0.175451 2 S dyy 27 -0.101539 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475270D-02
MO Center= -6.3D-01, 1.9D-01, -2.0D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.404855 1 Zn s 8 -3.547444 1 Zn s
169 1.850047 3 S s 54 -1.608573 1 Zn dxx
59 -1.144658 1 Zn dzz 57 -1.120885 1 Zn dyy
133 -0.976595 2 S px 132 0.921555 2 S s
142 0.735478 2 S px 179 -0.724328 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138675D-02
MO Center= 6.0D-01, 1.7D-01, -4.3D-07, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.398039 3 S s 27 2.326922 1 Zn px
132 2.110654 2 S s 7 -1.262375 1 Zn s
125 -1.038041 2 S s 162 0.716150 3 S s
170 -0.687840 3 S px 8 0.669019 1 Zn s
54 0.434565 1 Zn dxx 179 0.355891 3 S px
Vector 48 Occ=0.000000D+00 E=-2.002051D-02
MO Center= 2.4D-01, 1.7D-01, 2.8D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961508 3 S pz 29 -1.630287 1 Zn pz
135 1.557494 2 S pz 181 -0.642094 3 S pz
26 -0.515211 1 Zn pz 144 -0.305357 2 S pz
56 0.206329 1 Zn dxz 153 -0.165801 2 S dxz
178 -0.126840 3 S pz 141 -0.096669 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894466D-02
MO Center= 3.7D-01, 1.3D-01, -2.2D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054483 3 S py 28 -1.610336 1 Zn py
134 1.449372 2 S py 180 -0.740796 3 S py
25 -0.501778 1 Zn py 55 0.278554 1 Zn dxy
143 -0.237105 2 S py 152 -0.185647 2 S dxy
177 -0.143100 3 S py 174 -0.092501 3 S py
Vector 50 Occ=0.000000D+00 E=-1.944455D-03
MO Center= 6.0D-02, 1.8D-01, 1.0D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.259551 1 Zn dxy 143 0.849876 2 S py
180 -0.796885 3 S py 134 -0.586362 2 S py
152 -0.480946 2 S dxy 189 -0.323798 3 S dxy
25 0.259958 1 Zn py 31 -0.196390 1 Zn dxy
28 0.175426 1 Zn py 146 -0.154556 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.620172D-03
MO Center= 4.3D-02, 1.6D-01, -9.8D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267789 1 Zn dxz 144 0.846796 2 S pz
181 -0.814825 3 S pz 135 -0.490019 2 S pz
153 -0.457006 2 S dxz 190 -0.368490 3 S dxz
32 -0.195703 1 Zn dxz 147 -0.149474 2 S dxz
29 0.136808 1 Zn pz 26 0.134058 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163381D-02
MO Center= -8.5D-02, 2.0D-01, 6.9D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.409735 1 Zn s 169 -9.889407 3 S s
132 -7.172682 2 S s 170 3.924094 3 S px
133 -3.794663 2 S px 8 -1.683354 1 Zn s
24 1.063685 1 Zn px 57 -1.007771 1 Zn dyy
59 -0.988455 1 Zn dzz 179 0.685739 3 S px
Vector 53 Occ=0.000000D+00 E= 3.517719D-02
MO Center= 3.0D-01, 1.6D-01, 1.8D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.321801 2 S s 24 5.117470 1 Zn px
7 -4.044419 1 Zn s 169 -3.879661 3 S s
142 1.871727 2 S px 179 1.699876 3 S px
27 1.463261 1 Zn px 125 1.095096 2 S s
170 -1.062086 3 S px 15 0.987966 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.675136D-02
MO Center= 1.6D-02, 1.3D-01, -2.0D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677987 1 Zn py 16 -0.911253 1 Zn py
171 -0.753467 3 S py 19 -0.742679 1 Zn py
134 -0.665638 2 S py 28 -0.614269 1 Zn py
7 -0.355963 1 Zn s 13 -0.304359 1 Zn py
88 0.278209 1 Zn fyzz 86 0.275573 1 Zn fyyy
Vector 55 Occ=0.000000D+00 E= 4.821331D-02
MO Center= 2.4D-02, 1.6D-01, 1.7D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684464 1 Zn pz 17 -0.910112 1 Zn pz
20 -0.741636 1 Zn pz 172 -0.741681 3 S pz
135 -0.689452 2 S pz 29 -0.603892 1 Zn pz
14 -0.304252 1 Zn pz 89 0.278256 1 Zn fzzz
87 0.275687 1 Zn fyyz 82 0.235578 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.411955D-02
MO Center= -1.7D+00, 1.6D-01, 1.4D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.283258 1 Zn px 132 14.272283 2 S s
169 -14.283785 3 S s 133 5.593706 2 S px
170 4.268303 3 S px 7 2.173234 1 Zn s
162 -1.328242 3 S s 179 1.243167 3 S px
59 -1.035857 1 Zn dzz 57 -1.000740 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864105D-02
MO Center= 1.8D+00, 1.5D-01, -9.0D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.977538 3 S s 24 6.790717 1 Zn px
132 5.717072 2 S s 170 3.889851 3 S px
7 -2.998755 1 Zn s 162 2.446269 3 S s
125 2.350322 2 S s 57 2.280558 1 Zn dyy
59 2.284141 1 Zn dzz 142 2.104246 2 S px
Vector 58 Occ=0.000000D+00 E= 1.343080D-01
MO Center= -1.6D+00, 1.7D-01, -2.6D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451756 2 S dyz 58 -0.495785 1 Zn dyz
192 -0.439035 3 S dyz 149 0.332728 2 S dyz
84 -0.126816 1 Zn fxyz 186 -0.093458 3 S dyz
52 0.039700 1 Zn dyz 40 0.036346 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.349143D-01
MO Center= -1.7D+00, 1.7D-01, 2.5D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744898 2 S dyy 156 -0.708241 2 S dzz
7 0.539382 1 Zn s 57 -0.417910 1 Zn dyy
142 -0.255142 2 S px 169 -0.243698 3 S s
162 -0.234623 3 S s 193 0.228135 3 S dzz
179 0.220622 3 S px 4 -0.201164 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587723D-01
MO Center= -1.8D+00, 1.6D-01, -5.8D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758356 2 S py 134 -2.449977 2 S py
140 -0.815880 2 S py 180 -0.811297 3 S py
28 0.482578 1 Zn py 171 0.394555 3 S py
152 -0.391154 2 S dxy 177 0.332578 3 S py
49 0.147850 1 Zn dxy 25 0.132107 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619224D-01
MO Center= -1.4D+00, 1.6D-01, 5.5D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.640715 2 S pz 135 -2.268787 2 S pz
181 -1.201916 3 S pz 141 -0.791442 2 S pz
172 0.758851 3 S pz 178 0.421409 3 S pz
29 0.356199 1 Zn pz 153 -0.332911 2 S dxz
50 0.149473 1 Zn dxz 138 -0.124687 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755345D-01
MO Center= -4.4D-01, 1.6D-01, 3.7D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.616034 1 Zn s 54 -7.933421 1 Zn dxx
57 -3.917799 1 Zn dyy 59 -3.902271 1 Zn dzz
142 3.704354 2 S px 179 -3.157214 3 S px
8 -3.042795 1 Zn s 162 3.045668 3 S s
125 2.575250 2 S s 132 2.389611 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924503D-01
MO Center= 1.3D+00, 1.5D-01, -9.2D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575674 3 S pz 172 2.408858 3 S pz
135 1.282721 2 S pz 144 -1.012158 2 S pz
29 -0.852363 1 Zn pz 178 0.729897 3 S pz
190 -0.634353 3 S dxz 153 0.593833 2 S dxz
141 0.275550 2 S pz 56 0.219154 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988943D-01
MO Center= 1.6D+00, 1.6D-01, 5.5D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730168 3 S py 171 -2.443340 3 S py
134 -0.935952 2 S py 177 -0.797496 3 S py
28 0.779683 1 Zn py 189 0.616191 3 S dxy
152 -0.589615 2 S dxy 143 0.574113 2 S py
55 -0.370591 1 Zn dxy 25 0.183307 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234210D-01
MO Center= 1.7D+00, 1.5D-01, -2.3D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483461 3 S dyz 58 -0.664732 1 Zn dyz
155 0.409467 2 S dyz 186 0.328649 3 S dyz
149 0.101293 2 S dyz 84 0.092678 1 Zn fxyz
52 0.071536 1 Zn dyz 40 0.049247 1 Zn dyz
109 0.025736 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274142D-01
MO Center= 1.8D+00, 1.5D-01, 2.0D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.218658 3 S s 7 -0.936817 1 Zn s
24 -0.935450 1 Zn px 193 -0.755639 3 S dzz
191 0.723169 3 S dyy 132 -0.642495 2 S s
59 0.564296 1 Zn dzz 179 -0.508391 3 S px
142 -0.308785 2 S px 156 -0.195902 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400686D-01
MO Center= 4.3D-01, 1.7D-01, 1.1D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.584889 1 Zn px 169 -14.288906 3 S s
132 12.262031 2 S s 179 4.266404 3 S px
142 3.502143 2 S px 162 -1.852311 3 S s
27 1.677445 1 Zn px 170 1.573687 3 S px
133 1.307330 2 S px 54 0.998134 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.573083D-01
MO Center= -1.7D-01, 1.6D-01, -2.9D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683595 2 S pz 181 1.448468 3 S pz
172 -1.256015 3 S pz 135 -1.247689 2 S pz
153 0.987832 2 S dxz 190 -0.764207 3 S dxz
56 0.484235 1 Zn dxz 17 -0.479503 1 Zn pz
29 0.475225 1 Zn pz 178 -0.455931 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574797D-01
MO Center= -2.5D-01, 1.6D-01, 2.4D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770430 2 S py 180 1.376664 3 S py
134 -1.263699 2 S py 171 -1.260547 3 S py
152 1.028907 2 S dxy 55 0.773767 1 Zn dxy
189 -0.677650 3 S dxy 177 -0.487620 3 S py
28 0.482729 1 Zn py 16 -0.465123 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796663D-01
MO Center= -4.6D-01, 1.6D-01, -6.6D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.189355 1 Zn s 169 -9.691072 3 S s
125 4.893842 2 S s 24 4.836077 1 Zn px
132 -3.930660 2 S s 170 3.927809 3 S px
57 -2.592440 1 Zn dyy 59 -2.589044 1 Zn dzz
124 -1.660836 2 S s 133 -1.574343 2 S px
Vector 71 Occ=0.000000D+00 E= 3.024972D-01
MO Center= 5.0D-01, 1.7D-01, -4.8D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.352047 1 Zn px 132 9.016600 2 S s
7 -8.271561 1 Zn s 162 -6.232258 3 S s
125 5.057707 2 S s 133 3.211591 2 S px
169 -2.198966 3 S s 161 1.958621 3 S s
188 1.600092 3 S dxx 57 1.314640 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679634D-01
MO Center= 3.5D-01, 1.6D-01, 8.8D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684575 1 Zn dxz 181 -1.784961 3 S pz
144 1.515300 2 S pz 50 -1.230305 1 Zn dxz
190 1.082414 3 S dxz 153 0.839363 2 S dxz
172 0.597021 3 S pz 32 0.564312 1 Zn dxz
135 -0.453555 2 S pz 38 -0.335469 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.712027D-01
MO Center= 5.5D-01, 1.5D-01, -8.0D-07, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624712 1 Zn dxy 180 -1.803901 3 S py
143 1.433665 2 S py 49 -1.249956 1 Zn dxy
189 1.148008 3 S dxy 152 0.746803 2 S dxy
171 0.616558 3 S py 31 0.577122 1 Zn dxy
134 -0.411547 2 S py 37 -0.336523 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.901021D-01
MO Center= -1.5D-01, 1.6D-01, -3.0D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.504076 1 Zn dxx 4 2.559263 1 Zn s
5 2.405363 1 Zn s 169 -2.127008 3 S s
132 -1.790760 2 S s 57 1.670356 1 Zn dyy
59 1.648405 1 Zn dzz 133 -1.258804 2 S px
170 1.237069 3 S px 162 -0.998313 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019515D-01
MO Center= 1.6D-02, 1.6D-01, -2.5D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709820 1 Zn dyz 58 -1.548057 1 Zn dyz
34 -1.363285 1 Zn dyz 40 0.659046 1 Zn dyz
109 0.275759 1 Zn gxxyz 116 0.275372 1 Zn gyyyz
118 0.274999 1 Zn gyzzz 46 -0.218603 1 Zn dyz
103 0.025126 1 Zn gyzzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.250175D-01
MO Center= 1.5D+00, 1.5D-01, -3.1D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638153 3 S s 160 -0.328552 3 S s
162 0.275961 3 S s 30 0.225899 1 Zn dxx
159 -0.202844 3 S s 124 0.192856 2 S s
35 -0.105458 1 Zn dzz 33 -0.104374 1 Zn dyy
123 -0.101413 2 S s 125 0.098798 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951754D-01
MO Center= -1.5D+00, 1.7D-01, -1.9D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632112 2 S s 123 -0.326902 2 S s
125 0.281964 2 S s 161 -0.252754 3 S s
122 -0.208589 2 S s 160 0.127668 3 S s
30 0.124318 1 Zn dxx 121 0.095911 2 S s
162 -0.089967 3 S s 159 0.079359 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703212D-01
MO Center= 2.4D-02, 1.6D-01, 1.3D-08, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631671 1 Zn dxy 49 0.226213 1 Zn dxy
177 0.043109 3 S py 43 0.033910 1 Zn dxy
140 -0.025696 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684953D-01
MO Center= 1.6D-02, 1.6D-01, -1.5D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.868949 1 Zn dyy 35 -0.782435 1 Zn dzz
51 0.109366 1 Zn dyy 53 -0.095386 1 Zn dzz
30 -0.081983 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684398D-01
MO Center= 1.7D-02, 1.6D-01, 4.9D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658635 1 Zn dyz 52 0.205660 1 Zn dyz
46 0.035561 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665277D-01
MO Center= 1.7D-02, 1.6D-01, -1.2D-08, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632945 1 Zn dxz 50 0.226951 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033177 3 S pz
141 -0.030394 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620938D-01
MO Center= -1.0D-02, 1.6D-01, 9.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875878 1 Zn dxx 35 -0.533351 1 Zn dzz
33 -0.379215 1 Zn dyy 124 -0.176222 2 S s
161 -0.163019 3 S s 48 0.105989 1 Zn dxx
123 0.086191 2 S s 53 -0.082398 1 Zn dzz
160 0.077820 3 S s 176 -0.065606 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738977D-01
MO Center= -3.1D-01, 1.6D-01, -2.1D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356565 1 Zn s 139 -0.321730 2 S px
176 0.262062 3 S px 3 0.176614 1 Zn s
125 0.170694 2 S s 136 -0.169971 2 S px
35 -0.158905 1 Zn dzz 162 0.157099 3 S s
33 -0.151754 1 Zn dyy 173 0.135225 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294953D-01
MO Center= 2.7D-01, 1.6D-01, -5.3D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418452 3 S px 139 0.366397 2 S px
173 0.209224 3 S px 136 0.190267 2 S px
142 0.152846 2 S px 179 0.149159 3 S px
166 -0.144636 3 S px 15 -0.129540 1 Zn px
162 0.130142 3 S s 129 -0.129178 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269768D-01
MO Center= 2.0D+00, 1.5D-01, 6.5D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616141 3 S py 174 0.296450 3 S py
180 0.262479 3 S py 167 -0.203027 3 S py
31 -0.186307 1 Zn dxy 164 -0.106829 3 S py
171 -0.079771 3 S py 189 -0.058805 3 S dxy
16 0.051406 1 Zn py 19 0.046274 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669134D-01
MO Center= 5.1D-01, 1.6D-01, -2.0D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452077 3 S pz 141 0.337942 2 S pz
181 0.242379 3 S pz 175 0.218084 3 S pz
144 0.198163 2 S pz 138 0.164464 2 S pz
168 -0.150784 3 S pz 131 -0.113675 2 S pz
17 0.095812 1 Zn pz 20 0.084885 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248481D-01
MO Center= -5.4D-01, 1.6D-01, -1.8D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466501 2 S pz 178 -0.369497 3 S pz
32 0.256779 1 Zn dxz 144 0.255585 2 S pz
138 0.227870 2 S pz 181 -0.184063 3 S pz
175 -0.179115 3 S pz 131 -0.156312 2 S pz
168 0.122909 3 S pz 128 -0.082915 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099617D-01
MO Center= -2.0D+00, 1.7D-01, 1.1D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563800 2 S py 143 0.334580 2 S py
137 0.274032 2 S py 130 -0.189681 2 S py
31 0.185422 1 Zn dxy 127 -0.100703 2 S py
134 -0.085184 2 S py 16 0.069051 1 Zn py
177 -0.067206 3 S py 19 0.060614 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593614D-01
MO Center= -4.3D-02, 1.7D-01, 7.2D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484364 1 Zn s 7 -0.363465 1 Zn s
139 0.325967 2 S px 176 -0.320461 3 S px
30 -0.290671 1 Zn dxx 142 0.240248 2 S px
124 0.214012 2 S s 179 -0.206945 3 S px
161 0.203290 3 S s 136 0.157903 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115949D-01
MO Center= -4.2D-02, 1.5D-01, -5.8D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587109 1 Zn py 16 0.397308 1 Zn py
19 0.332824 1 Zn py 140 -0.212667 2 S py
143 -0.206628 2 S py 177 -0.186875 3 S py
180 -0.163479 3 S py 189 -0.145501 3 S dxy
152 0.126871 2 S dxy 137 -0.099835 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055828D-01
MO Center= -3.2D-02, 1.6D-01, 5.1D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601116 1 Zn pz 17 0.392501 1 Zn pz
20 0.329124 1 Zn pz 144 -0.212707 2 S pz
141 -0.208954 2 S pz 178 -0.207801 3 S pz
181 -0.188432 3 S pz 153 0.133888 2 S dxz
190 -0.122450 3 S dxz 138 -0.098365 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264774D-01
MO Center= -8.7D-01, 1.7D-01, 4.2D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096474 2 S s 7 -0.977150 1 Zn s
8 0.889365 1 Zn s 4 0.605466 1 Zn s
169 0.564064 3 S s 133 0.348572 2 S px
142 0.291927 2 S px 5 0.236094 1 Zn s
179 -0.237137 3 S px 170 -0.230510 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164407D-01
MO Center= 5.0D-01, 1.6D-01, 4.9D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572360 1 Zn px 169 0.566112 3 S s
162 -0.347253 3 S s 125 0.270623 2 S s
132 -0.256339 2 S s 8 0.246303 1 Zn s
161 -0.244449 3 S s 24 0.236681 1 Zn px
124 0.216337 2 S s 7 -0.210855 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917830D-02
MO Center= -1.5D-01, 1.6D-01, 3.2D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828771 1 Zn py 134 0.370764 2 S py
25 -0.303089 1 Zn py 171 0.253551 3 S py
16 -0.194320 1 Zn py 19 -0.160889 1 Zn py
189 0.121846 3 S dxy 152 -0.109207 2 S dxy
140 -0.102427 2 S py 177 -0.083819 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850349D-02
MO Center= -4.4D-01, 1.6D-01, -7.2D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841939 1 Zn pz 135 0.421988 2 S pz
26 -0.308734 1 Zn pz 17 -0.191408 1 Zn pz
172 0.186192 3 S pz 20 -0.158669 1 Zn pz
153 -0.118325 2 S dxz 141 -0.106159 2 S pz
190 0.095834 3 S dxz 178 -0.072311 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.145858D-02
MO Center= -9.7D-01, 1.6D-01, 7.9D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.590303 2 S px 132 0.959718 2 S s
169 -0.917828 3 S s 24 0.752583 1 Zn px
170 -0.609167 3 S px 179 0.444005 3 S px
7 0.403309 1 Zn s 8 -0.380748 1 Zn s
59 -0.372829 1 Zn dzz 57 -0.348170 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813323D-02
MO Center= 5.6D-02, 1.6D-01, 4.6D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216046 2 S py 171 -1.096525 3 S py
143 -0.375146 2 S py 180 0.283535 3 S py
55 0.199241 1 Zn dxy 140 -0.156794 2 S py
177 0.144503 3 S py 132 0.117517 2 S s
169 -0.116177 3 S s 24 0.102088 1 Zn px
Vector 42 Occ=0.000000D+00 E=-5.607794D-02
MO Center= 1.0D-01, 1.6D-01, -1.8D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.300835 2 S pz 172 -1.039602 3 S pz
144 -0.398491 2 S pz 181 0.321905 3 S pz
29 -0.220158 1 Zn pz 56 0.185738 1 Zn dxz
141 -0.153057 2 S pz 178 0.141043 3 S pz
138 -0.088540 2 S pz 190 -0.082807 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.507447D-02
MO Center= 1.1D+00, 1.4D-01, 1.3D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.326673 2 S s 169 -5.179362 3 S s
24 4.403051 1 Zn px 170 2.491475 3 S px
133 2.105336 2 S px 142 0.641081 2 S px
27 0.499580 1 Zn px 179 0.424041 3 S px
15 0.365428 1 Zn px 59 0.208822 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984849D-02
MO Center= 5.1D-02, 1.6D-01, -6.9D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697248 1 Zn dyz 192 0.260759 3 S dyz
155 0.216208 2 S dyz 52 -0.164278 1 Zn dyz
40 -0.146306 1 Zn dyz 34 -0.121622 1 Zn dyz
186 0.066103 3 S dyz 149 0.054410 2 S dyz
116 -0.053986 1 Zn gyyyz 118 -0.054018 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947617D-02
MO Center= 5.2D-02, 1.6D-01, -4.8D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.174930 2 S s 59 -0.985587 1 Zn dzz
7 0.911852 1 Zn s 24 0.696433 1 Zn px
8 -0.680802 1 Zn s 57 0.659377 1 Zn dyy
169 -0.602009 3 S s 170 0.518322 3 S px
54 -0.295054 1 Zn dxx 133 0.235826 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314930D-02
MO Center= -3.8D-01, 2.0D-01, 7.6D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129506 1 Zn s 8 -3.532274 1 Zn s
54 -1.616892 1 Zn dxx 132 1.594819 2 S s
169 1.421074 3 S s 57 -1.248824 1 Zn dyy
59 -0.915549 1 Zn dzz 142 0.794723 2 S px
179 -0.728061 3 S px 133 -0.564897 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944906D-02
MO Center= 7.3D-02, 1.4D-01, -1.3D-06, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.829470 3 S py 134 1.782680 2 S py
28 -1.641311 1 Zn py 25 -0.557610 1 Zn py
180 -0.497732 3 S py 143 -0.493497 2 S py
189 0.126743 3 S dxy 177 -0.116972 3 S py
152 -0.115738 2 S dxy 140 -0.113397 2 S py
Vector 48 Occ=0.000000D+00 E=-1.899783D-02
MO Center= 3.7D-01, 1.5D-01, -9.0D-07, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.365825 1 Zn px 169 -2.353961 3 S s
132 2.036754 2 S s 125 -0.985079 2 S s
162 0.787268 3 S s 170 -0.612640 3 S px
7 -0.522686 1 Zn s 133 -0.391472 2 S px
8 0.363376 1 Zn s 179 0.265000 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794236D-02
MO Center= 2.6D-01, 1.7D-01, 1.9D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979174 3 S pz 135 1.693058 2 S pz
29 -1.634109 1 Zn pz 181 -0.618876 3 S pz
26 -0.556905 1 Zn pz 144 -0.437991 2 S pz
178 -0.122462 3 S pz 153 -0.120525 2 S dxz
190 0.107102 3 S dxz 141 -0.102615 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.306792D-04
MO Center= 3.6D-02, 1.8D-01, 9.8D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.316847 1 Zn dxy 180 -0.866110 3 S py
143 0.852928 2 S py 189 -0.425932 3 S dxy
152 -0.367382 2 S dxy 171 0.337967 3 S py
134 -0.289796 2 S py 31 -0.201868 1 Zn dxy
169 -0.155140 3 S s 132 0.146146 2 S s
Vector 51 Occ=0.000000D+00 E= 9.887049D-03
MO Center= 3.0D-02, 1.6D-01, -1.3D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367970 1 Zn dxz 181 -0.888748 3 S pz
144 0.879979 2 S pz 153 -0.396649 2 S dxz
135 -0.379597 2 S pz 190 -0.364985 3 S dxz
172 0.245399 3 S pz 32 -0.195707 1 Zn dxz
147 -0.136251 2 S dxz 184 -0.131659 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.193261D-02
MO Center= -1.9D-01, 2.1D-01, 4.5D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.537470 1 Zn s 169 -9.318079 3 S s
132 -7.785431 2 S s 133 -3.971954 2 S px
170 3.785647 3 S px 8 -1.730292 1 Zn s
59 -1.021561 1 Zn dzz 57 -0.998074 1 Zn dyy
179 0.645865 3 S px 24 0.546799 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.852891D-02
MO Center= 3.4D-01, 1.5D-01, 2.4D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.104530 2 S s 24 5.900111 1 Zn px
169 -4.588530 3 S s 7 -3.314160 1 Zn s
142 1.909580 2 S px 179 1.798922 3 S px
27 1.500651 1 Zn px 162 -1.042473 3 S s
125 1.026253 2 S s 15 1.011102 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.640413D-02
MO Center= 4.7D-02, 1.3D-01, -2.1D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679936 1 Zn py 16 -0.906622 1 Zn py
19 -0.739061 1 Zn py 134 -0.702953 2 S py
171 -0.698282 3 S py 28 -0.625325 1 Zn py
7 -0.357890 1 Zn s 13 -0.303360 1 Zn py
88 0.276518 1 Zn fyzz 86 0.274402 1 Zn fyyy
Vector 55 Occ=0.000000D+00 E= 4.843316D-02
MO Center= 3.1D-02, 1.6D-01, 1.7D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680265 1 Zn pz 17 -0.912861 1 Zn pz
20 -0.744105 1 Zn pz 172 -0.721923 3 S pz
135 -0.690893 2 S pz 29 -0.620503 1 Zn pz
14 -0.304983 1 Zn pz 89 0.277299 1 Zn fzzz
87 0.275182 1 Zn fyyz 82 0.236143 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.752385D-02
MO Center= -7.1D-01, 1.6D-01, 5.4D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.239329 1 Zn px 169 -15.850164 3 S s
132 14.418222 2 S s 133 5.395679 2 S px
170 5.264370 3 S px 7 2.381005 1 Zn s
18 -0.971964 1 Zn px 179 0.758802 3 S px
27 0.733575 1 Zn px 162 -0.727957 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758680D-02
MO Center= 7.8D-01, 1.5D-01, 8.2D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.661580 1 Zn s 169 3.678493 3 S s
24 -3.281959 1 Zn px 170 -2.725406 3 S px
162 -2.631481 3 S s 125 -2.595160 2 S s
59 -2.533083 1 Zn dzz 132 -2.529741 2 S s
57 -2.479265 1 Zn dyy 142 -2.310883 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679777D-01
MO Center= 5.7D-01, 1.5D-01, -4.9D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323668 3 S py 171 -1.899727 3 S py
143 -1.754325 2 S py 134 1.277911 2 S py
177 -0.711277 3 S py 140 0.593771 2 S py
189 0.248778 3 S dxy 49 -0.163214 1 Zn dxy
28 0.144158 1 Zn py 174 -0.110979 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747875D-01
MO Center= -7.7D-01, 1.6D-01, 7.8D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.420487 2 S pz 135 -1.950817 2 S pz
181 -1.644999 3 S pz 172 1.176181 3 S pz
141 -0.775943 2 S pz 178 0.550378 3 S pz
153 -0.231731 2 S dxz 29 0.179577 1 Zn pz
50 0.165000 1 Zn dxz 138 -0.115363 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761451D-01
MO Center= -1.6D-01, 1.5D-01, -7.5D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.879594 1 Zn s 54 -7.409325 1 Zn dxx
59 -3.615642 1 Zn dzz 57 -3.536890 1 Zn dyy
142 3.497137 2 S px 179 -3.077603 3 S px
8 -2.829015 1 Zn s 162 2.781283 3 S s
125 2.698454 2 S s 132 2.522092 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775107D-01
MO Center= 8.0D-01, 1.6D-01, 7.8D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291325 3 S dyz 155 -0.842065 2 S dyz
186 0.285810 3 S dyz 58 -0.206027 1 Zn dyz
149 -0.181925 2 S dyz 84 0.161457 1 Zn fxyz
144 -0.030875 2 S pz 52 0.025938 1 Zn dyz
135 0.025981 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.795725D-01
MO Center= 5.6D-01, 1.5D-01, -1.6D-08, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.099284 1 Zn s 54 -2.960924 1 Zn dxx
57 -1.834310 1 Zn dyy 59 -1.656673 1 Zn dzz
142 1.321530 2 S px 8 -1.218677 1 Zn s
162 0.932030 3 S s 125 0.922660 2 S s
179 -0.812676 3 S px 133 -0.698258 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933215D-01
MO Center= -5.8D-01, 1.8D-01, 1.1D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280794 2 S py 134 2.208945 2 S py
171 1.773276 3 S py 180 -1.625270 3 S py
28 -0.914433 1 Zn py 140 0.666239 2 S py
152 0.614917 2 S dxy 189 -0.598278 3 S dxy
177 0.449363 3 S py 25 -0.231560 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.024988D-01
MO Center= 7.2D-01, 1.5D-01, -6.3D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393216 3 S pz 172 2.295425 3 S pz
135 1.713478 2 S pz 144 -1.611832 2 S pz
29 -0.910007 1 Zn pz 178 0.694042 3 S pz
190 -0.582430 3 S dxz 153 0.552820 2 S dxz
141 0.462524 2 S pz 26 -0.232513 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262737D-01
MO Center= -8.6D-01, 1.6D-01, -2.3D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293933 2 S dyz 192 0.831720 3 S dyz
58 -0.724183 1 Zn dyz 149 0.289795 2 S dyz
186 0.190801 3 S dyz 52 0.071583 1 Zn dyz
40 0.052574 1 Zn dyz 84 -0.031811 1 Zn fxyz
109 0.027645 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271293D-01
MO Center= -8.3D-01, 1.6D-01, 3.3D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.131136 3 S s 7 -0.853408 1 Zn s
24 -0.782101 1 Zn px 156 0.645873 2 S dzz
154 -0.639381 2 S dyy 57 0.519161 1 Zn dyy
132 -0.466076 2 S s 179 -0.446747 3 S px
191 -0.420286 3 S dyy 193 0.409538 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409392D-01
MO Center= 4.4D-01, 1.7D-01, -3.3D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561171 1 Zn px 169 -14.170743 3 S s
132 12.313139 2 S s 179 4.246546 3 S px
142 3.516011 2 S px 162 -1.770709 3 S s
27 1.673154 1 Zn px 170 1.530661 3 S px
133 1.339767 2 S px 125 1.032543 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621340D-01
MO Center= 5.9D-02, 1.6D-01, 3.5D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.594753 3 S py 143 1.429937 2 S py
171 -1.220874 3 S py 134 -1.151584 2 S py
189 -0.934857 3 S dxy 152 0.879756 2 S dxy
16 -0.477614 1 Zn py 28 0.449050 1 Zn py
140 -0.421519 2 S py 177 -0.412819 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745333D-01
MO Center= -1.2D-01, 1.6D-01, -8.4D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.468995 2 S pz 181 1.359429 3 S pz
172 -1.095965 3 S pz 135 -1.081410 2 S pz
153 1.000569 2 S dxz 190 -0.871154 3 S dxz
17 -0.467573 1 Zn pz 178 -0.410112 3 S pz
29 0.406888 1 Zn pz 141 -0.383951 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864967D-01
MO Center= -2.9D-01, 1.6D-01, 4.5D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.452495 1 Zn s 169 -8.629907 3 S s
132 -6.332645 2 S s 170 3.525024 3 S px
125 3.412043 2 S s 59 -2.742505 1 Zn dzz
57 -2.716793 1 Zn dyy 133 -2.466128 2 S px
24 2.005172 1 Zn px 124 -1.288104 2 S s
Vector 71 Occ=0.000000D+00 E= 3.015978D-01
MO Center= 2.3D-01, 1.8D-01, 5.1D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.210338 1 Zn px 132 7.539299 2 S s
162 -6.483095 3 S s 125 5.986000 2 S s
169 -4.623986 3 S s 7 -3.765885 1 Zn s
133 2.726053 2 S px 161 1.927593 3 S s
124 -1.548474 2 S s 188 1.536500 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682257D-01
MO Center= -9.8D-02, 1.5D-01, -9.0D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699462 1 Zn dxy 180 -1.672047 3 S py
143 1.628105 2 S py 49 -1.256623 1 Zn dxy
152 1.015389 2 S dxy 189 0.916132 3 S dxy
31 0.577171 1 Zn dxy 171 0.527050 3 S py
134 -0.519604 2 S py 37 -0.340831 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778654D-01
MO Center= 1.9D-01, 1.6D-01, 8.2D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680364 1 Zn dxz 181 -1.723863 3 S pz
144 1.532574 2 S pz 50 -1.297003 1 Zn dxz
190 1.020234 3 S dxz 153 0.901800 2 S dxz
32 0.599179 1 Zn dxz 172 0.557874 3 S pz
135 -0.463965 2 S pz 38 -0.347062 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966234D-01
MO Center= 1.7D-02, 1.6D-01, 1.4D-08, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.781898 1 Zn dxx 4 2.594640 1 Zn s
5 2.494544 1 Zn s 169 -2.037625 3 S s
59 1.805771 1 Zn dzz 57 1.793116 1 Zn dyy
132 -1.640457 2 S s 170 1.240937 3 S px
133 -1.070029 2 S px 162 -0.905735 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002327D-01
MO Center= 1.6D-02, 1.6D-01, -3.1D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710169 1 Zn dyz 58 -1.551058 1 Zn dyz
34 -1.364292 1 Zn dyz 40 0.659600 1 Zn dyz
109 0.275797 1 Zn gxxyz 116 0.275306 1 Zn gyyyz
118 0.274987 1 Zn gyzzz 46 -0.218782 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032022 0.309270 0.000000 -0.000013 0.000109 0.000000
2 S -4.187677 0.316948 0.000000 0.000000 0.000000 0.000000
3 S 4.155655 0.279878 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 71410.1 date: Thu Mar 31 00:55:43 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2575.577854174483
One electron energy = -4088.047301062806
Coulomb energy = 1373.916917764665
Exchange-Corr. energy = -122.281991703242
Nuclear repulsion energy = 260.834520826900
Numeric. integr. density = 60.999999956638
Total iterative time = 96.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.707606D-01
MO Center= -2.0D+00, 1.7D-01, 8.9D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714337 2 S s 123 -0.361419 2 S s
125 0.277056 2 S s 122 -0.220541 2 S s
30 0.136446 1 Zn dxx 121 0.102394 2 S s
154 0.063871 2 S dyy 33 -0.061167 1 Zn dyy
35 -0.061461 1 Zn dzz 139 0.056237 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947313D-01
MO Center= 1.8D+00, 1.5D-01, -1.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658241 3 S s 160 -0.341206 3 S s
162 0.296663 3 S s 159 -0.214084 3 S s
30 0.209509 1 Zn dxx 33 -0.101385 1 Zn dyy
124 -0.100788 2 S s 158 0.098786 3 S s
35 -0.098112 1 Zn dzz 188 0.069262 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715682D-01
MO Center= 1.2D-02, 1.5D-01, 6.5D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631394 1 Zn dxz 50 0.221752 1 Zn dxz
141 -0.042658 2 S pz 178 0.034304 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708263D-01
MO Center= 6.0D-03, 1.5D-01, -8.1D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631344 1 Zn dxy 49 0.224345 1 Zn dxy
140 -0.047882 2 S py 43 0.033789 1 Zn dxy
177 0.025419 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689525D-01
MO Center= 1.9D-02, 1.5D-01, 1.7D-09, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884754 1 Zn dyy 35 -0.758515 1 Zn dzz
30 -0.120234 1 Zn dxx 51 0.111255 1 Zn dyy
53 -0.091264 1 Zn dzz 161 0.028218 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688591D-01
MO Center= 1.7D-02, 1.5D-01, -1.3D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658895 1 Zn dyz 52 0.204351 1 Zn dyz
46 0.035394 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641184D-01
MO Center= 1.0D-01, 1.5D-01, -5.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872940 1 Zn dxx 35 -0.565862 1 Zn dzz
33 -0.339034 1 Zn dyy 161 -0.197465 3 S s
124 -0.124014 2 S s 48 0.103824 1 Zn dxx
160 0.096380 3 S s 53 -0.084958 1 Zn dzz
139 0.082626 2 S px 159 0.062278 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842190D-01
MO Center= -1.2D+00, 1.6D-01, -1.3D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437619 2 S px 4 -0.337298 1 Zn s
136 0.217246 2 S px 125 -0.193374 2 S s
3 -0.164022 1 Zn s 35 0.162347 1 Zn dzz
33 0.153414 1 Zn dyy 129 -0.150953 2 S px
176 -0.144989 3 S px 162 -0.141905 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616309D-01
MO Center= -2.1D+00, 1.7D-01, 4.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631310 2 S py 137 0.304799 2 S py
143 0.249458 2 S py 130 -0.207470 2 S py
31 0.194417 1 Zn dxy 127 -0.109010 2 S py
134 -0.076904 2 S py 152 0.056015 2 S dxy
16 0.036984 1 Zn py 19 0.033701 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461426D-01
MO Center= -2.1D+00, 1.7D-01, -7.4D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620489 2 S pz 138 0.301328 2 S pz
144 0.259749 2 S pz 131 -0.204762 2 S pz
32 0.169471 1 Zn dxz 128 -0.107765 2 S pz
135 -0.079258 2 S pz 178 0.060607 3 S pz
153 0.053907 2 S dxz 181 0.042909 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.310062D-01
MO Center= 1.1D+00, 1.5D-01, 2.2D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454191 3 S px 139 0.288781 2 S px
173 0.234931 3 S px 179 0.171725 3 S px
166 -0.161500 3 S px 162 0.143719 3 S s
4 0.141954 1 Zn s 136 0.141273 2 S px
161 0.132471 3 S s 15 -0.116264 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900581D-01
MO Center= 2.0D+00, 1.5D-01, 7.6D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595673 3 S pz 175 0.291746 3 S pz
181 0.285728 3 S pz 32 -0.204531 1 Zn dxz
168 -0.198787 3 S pz 165 -0.105006 3 S pz
141 -0.083462 2 S pz 172 -0.079318 3 S pz
17 0.051720 1 Zn pz 190 -0.048460 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926707D-01
MO Center= 2.0D+00, 1.5D-01, -1.0D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556175 3 S py 180 0.331249 3 S py
174 0.268437 3 S py 167 -0.187040 3 S py
31 -0.178035 1 Zn dxy 164 -0.099200 3 S py
16 0.083322 1 Zn py 171 -0.083180 3 S py
19 0.073102 1 Zn py 140 -0.050930 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626913D-01
MO Center= -5.3D-02, 1.5D-01, -7.0D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474379 1 Zn s 139 0.322876 2 S px
176 -0.322952 3 S px 7 -0.320161 1 Zn s
30 -0.279263 1 Zn dxx 124 0.227847 2 S s
142 0.227212 2 S px 179 -0.207344 3 S px
161 0.192302 3 S s 173 -0.157980 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108389D-01
MO Center= -2.3D-02, 1.5D-01, -4.1D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585961 1 Zn pz 17 0.392207 1 Zn pz
20 0.329388 1 Zn pz 178 -0.191855 3 S pz
141 -0.178356 2 S pz 144 -0.162251 2 S pz
181 -0.161563 3 S pz 153 0.160587 2 S dxz
190 -0.130421 3 S dxz 175 -0.091173 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106411D-01
MO Center= 9.7D-03, 1.6D-01, 4.2D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587528 1 Zn py 16 0.391322 1 Zn py
19 0.327757 1 Zn py 177 -0.221579 3 S py
180 -0.193294 3 S py 140 -0.177488 2 S py
152 0.169491 2 S dxy 143 -0.167127 2 S py
189 -0.112679 3 S dxy 174 -0.103470 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293533D-01
MO Center= -1.4D+00, 1.6D-01, -3.0D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.397062 2 S s 7 -1.084413 1 Zn s
8 0.799348 1 Zn s 4 0.599561 1 Zn s
133 0.411326 2 S px 169 0.379508 3 S s
142 0.347174 2 S px 5 0.252420 1 Zn s
24 0.220518 1 Zn px 124 -0.213030 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169993D-01
MO Center= 9.0D-01, 1.5D-01, 7.2D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545852 1 Zn px 169 0.500288 3 S s
8 0.405113 1 Zn s 162 -0.370352 3 S s
24 0.323500 1 Zn px 7 -0.274772 1 Zn s
161 -0.230317 3 S s 4 0.222497 1 Zn s
125 0.221936 2 S s 124 0.217312 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021272D-02
MO Center= -8.2D-01, 1.6D-01, -2.2D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785675 1 Zn py 134 0.514786 2 S py
25 -0.319654 1 Zn py 16 -0.188253 1 Zn py
152 -0.165943 2 S dxy 19 -0.155731 1 Zn py
171 0.150324 3 S py 140 -0.121314 2 S py
55 0.102986 1 Zn dxy 189 0.083253 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.964855D-02
MO Center= -6.2D-01, 1.6D-01, 2.1D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804447 1 Zn pz 135 0.474766 2 S pz
26 -0.339392 1 Zn pz 17 -0.186463 1 Zn pz
172 0.186003 3 S pz 20 -0.154430 1 Zn pz
153 -0.150853 2 S dxz 141 -0.114618 2 S pz
190 0.098624 3 S dxz 178 -0.071517 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240573D-02
MO Center= -1.3D+00, 1.7D-01, 2.4D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675364 2 S px 132 1.466640 2 S s
169 -1.353913 3 S s 24 1.169182 1 Zn px
7 0.568215 1 Zn s 8 -0.513914 1 Zn s
179 0.488299 3 S px 59 -0.402612 1 Zn dzz
170 -0.389136 3 S px 57 -0.345350 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935321D-02
MO Center= 2.4D-01, 1.6D-01, 5.3D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230798 2 S pz 172 -1.006048 3 S pz
144 -0.307688 2 S pz 181 0.285514 3 S pz
29 -0.266724 1 Zn pz 56 0.194675 1 Zn dxz
141 -0.149992 2 S pz 178 0.144387 3 S pz
153 -0.093360 2 S dxz 138 -0.086216 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849957D-02
MO Center= 2.5D-01, 1.4D-01, -1.0D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274559 2 S py 171 -0.936789 3 S py
28 -0.381106 1 Zn py 143 -0.302714 2 S py
180 0.298152 3 S py 55 0.200350 1 Zn dxy
132 -0.154365 2 S s 140 -0.149033 2 S py
177 0.147888 3 S py 169 0.139735 3 S s
Vector 43 Occ=0.000000D+00 E=-5.647976D-02
MO Center= 1.5D+00, 1.7D-01, 4.9D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.283643 2 S s 169 -4.804376 3 S s
24 4.197331 1 Zn px 170 2.530213 3 S px
133 1.766778 2 S px 142 0.798449 2 S px
27 0.557701 1 Zn px 8 -0.395802 1 Zn s
15 0.370509 1 Zn px 125 0.304690 2 S s
Vector 44 Occ=0.000000D+00 E=-4.261202D-02
MO Center= -1.1D-01, 1.6D-01, 2.3D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663953 1 Zn dyz 155 0.363844 2 S dyz
192 0.203382 3 S dyz 52 -0.166800 1 Zn dyz
40 -0.145951 1 Zn dyz 34 -0.115978 1 Zn dyz
149 0.088279 2 S dyz 116 -0.053950 1 Zn gyyyz
118 -0.053995 1 Zn gyzzz 186 0.053664 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208542D-02
MO Center= -1.3D-01, 1.6D-01, -4.6D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854515 1 Zn dyy 59 -0.799132 1 Zn dzz
132 -0.746907 2 S s 169 0.538602 3 S s
24 -0.485479 1 Zn px 133 -0.310164 2 S px
170 -0.255556 3 S px 156 -0.186577 2 S dzz
154 0.175438 2 S dyy 27 -0.101588 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475248D-02
MO Center= -6.3D-01, 1.4D-01, 1.5D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.404847 1 Zn s 8 -3.547473 1 Zn s
169 1.850094 3 S s 54 -1.608601 1 Zn dxx
59 -1.144662 1 Zn dzz 57 -1.120907 1 Zn dyy
133 -0.976629 2 S px 132 0.921609 2 S s
142 0.735481 2 S px 179 -0.724327 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138563D-02
MO Center= 6.0D-01, 1.4D-01, 3.5D-07, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.398476 3 S s 27 2.326920 1 Zn px
132 2.111086 2 S s 7 -1.262581 1 Zn s
125 -1.038109 2 S s 162 0.716104 3 S s
170 -0.687651 3 S px 8 0.669127 1 Zn s
54 0.434844 1 Zn dxx 179 0.355851 3 S px
Vector 48 Occ=0.000000D+00 E=-2.002045D-02
MO Center= 2.4D-01, 1.5D-01, -2.3D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961564 3 S pz 29 -1.630294 1 Zn pz
135 1.557468 2 S pz 181 -0.642120 3 S pz
26 -0.515214 1 Zn pz 144 -0.305354 2 S pz
56 0.206253 1 Zn dxz 153 -0.165811 2 S dxz
178 -0.126843 3 S pz 141 -0.096668 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894487D-02
MO Center= 3.7D-01, 1.8D-01, 1.8D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054575 3 S py 28 -1.610117 1 Zn py
134 1.449379 2 S py 180 -0.740804 3 S py
25 -0.501693 1 Zn py 55 0.278610 1 Zn dxy
143 -0.237104 2 S py 152 -0.185640 2 S dxy
177 -0.143128 3 S py 174 -0.092509 3 S py
Vector 50 Occ=0.000000D+00 E=-1.942150D-03
MO Center= 6.0D-02, 1.4D-01, -8.2D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.259742 1 Zn dxy 143 0.850069 2 S py
180 -0.796822 3 S py 134 -0.586356 2 S py
152 -0.480967 2 S dxy 189 -0.323807 3 S dxy
25 0.260929 1 Zn py 31 -0.196391 1 Zn dxy
28 0.175756 1 Zn py 146 -0.154566 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.619825D-03
MO Center= 4.3D-02, 1.5D-01, 8.0D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267794 1 Zn dxz 144 0.846752 2 S pz
181 -0.814880 3 S pz 135 -0.489986 2 S pz
153 -0.456997 2 S dxz 190 -0.368499 3 S dxz
32 -0.195701 1 Zn dxz 147 -0.149470 2 S dxz
29 0.136809 1 Zn pz 26 0.134039 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163450D-02
MO Center= -8.6D-02, 1.3D-01, -6.0D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.408357 1 Zn s 169 -9.893043 3 S s
132 -7.168668 2 S s 170 3.924010 3 S px
133 -3.794475 2 S px 8 -1.683029 1 Zn s
24 1.067154 1 Zn px 57 -1.007639 1 Zn dyy
59 -0.988179 1 Zn dzz 179 0.686834 3 S px
Vector 53 Occ=0.000000D+00 E= 3.517693D-02
MO Center= 3.0D-01, 1.5D-01, -1.4D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.326780 2 S s 24 5.117649 1 Zn px
7 -4.057066 1 Zn s 169 -3.874289 3 S s
142 1.871969 2 S px 179 1.699391 3 S px
27 1.463110 1 Zn px 125 1.094971 2 S s
170 -1.064367 3 S px 15 0.987790 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.675014D-02
MO Center= 1.6D-02, 1.8D-01, 1.6D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.678095 1 Zn py 16 -0.911262 1 Zn py
171 -0.754168 3 S py 19 -0.742663 1 Zn py
134 -0.665174 2 S py 28 -0.614276 1 Zn py
13 -0.304356 1 Zn py 7 0.287659 1 Zn s
88 0.278208 1 Zn fyzz 86 0.275573 1 Zn fyyy
Vector 55 Occ=0.000000D+00 E= 4.821360D-02
MO Center= 2.4D-02, 1.5D-01, -1.4D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684472 1 Zn pz 17 -0.910113 1 Zn pz
20 -0.741637 1 Zn pz 172 -0.741720 3 S pz
135 -0.689432 2 S pz 29 -0.603887 1 Zn pz
14 -0.304253 1 Zn pz 89 0.278257 1 Zn fzzz
87 0.275688 1 Zn fyyz 82 0.235578 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.411964D-02
MO Center= -1.7D+00, 1.7D-01, -1.1D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.283628 1 Zn px 132 14.271735 2 S s
169 -14.285035 3 S s 133 5.593338 2 S px
170 4.268847 3 S px 7 2.174503 1 Zn s
162 -1.328378 3 S s 179 1.243140 3 S px
59 -1.035688 1 Zn dzz 57 -1.000777 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864093D-02
MO Center= 1.8D+00, 1.5D-01, 7.8D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.977589 3 S s 24 6.790080 1 Zn px
132 5.716052 2 S s 170 3.890102 3 S px
7 -2.997887 1 Zn s 162 2.446361 3 S s
125 2.350123 2 S s 57 2.280538 1 Zn dyy
59 2.284205 1 Zn dzz 142 2.104132 2 S px
Vector 58 Occ=0.000000D+00 E= 1.343048D-01
MO Center= -1.6D+00, 1.7D-01, -4.1D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451728 2 S dyz 58 -0.495772 1 Zn dyz
192 -0.439045 3 S dyz 149 0.332723 2 S dyz
84 -0.126805 1 Zn fxyz 186 -0.093461 3 S dyz
52 0.039698 1 Zn dyz 40 0.036344 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.349111D-01
MO Center= -1.7D+00, 1.7D-01, -1.8D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744866 2 S dyy 156 -0.708242 2 S dzz
7 0.539460 1 Zn s 57 -0.417931 1 Zn dyy
142 -0.255066 2 S px 169 -0.243835 3 S s
162 -0.234585 3 S s 193 0.228116 3 S dzz
179 0.220599 3 S px 4 -0.201161 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587717D-01
MO Center= -1.8D+00, 1.7D-01, 4.7D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758389 2 S py 134 -2.449813 2 S py
140 -0.815855 2 S py 180 -0.811489 3 S py
28 0.482559 1 Zn py 171 0.394801 3 S py
152 -0.391122 2 S dxy 177 0.332592 3 S py
49 0.147863 1 Zn dxy 25 0.132486 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619218D-01
MO Center= -1.4D+00, 1.6D-01, -4.5D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.640736 2 S pz 135 -2.268808 2 S pz
181 -1.201873 3 S pz 141 -0.791449 2 S pz
172 0.758805 3 S pz 178 0.421396 3 S pz
29 0.356203 1 Zn pz 153 -0.332919 2 S dxz
50 0.149467 1 Zn dxz 138 -0.124689 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755341D-01
MO Center= -4.4D-01, 1.6D-01, -3.0D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.616355 1 Zn s 54 -7.933399 1 Zn dxx
57 -3.917851 1 Zn dyy 59 -3.902297 1 Zn dzz
142 3.704413 2 S px 179 -3.157405 3 S px
8 -3.042813 1 Zn s 162 3.045846 3 S s
125 2.575122 2 S s 132 2.390058 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924505D-01
MO Center= 1.3D+00, 1.5D-01, 7.4D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575702 3 S pz 172 2.408885 3 S pz
135 1.282678 2 S pz 144 -1.012112 2 S pz
29 -0.852365 1 Zn pz 178 0.729900 3 S pz
190 -0.634406 3 S dxz 153 0.593825 2 S dxz
141 0.275538 2 S pz 56 0.219167 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988949D-01
MO Center= 1.6D+00, 1.4D-01, -4.4D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730332 3 S py 171 -2.443630 3 S py
134 -0.935912 2 S py 177 -0.797559 3 S py
28 0.779697 1 Zn py 189 0.616301 3 S dxy
152 -0.589577 2 S dxy 143 0.574029 2 S py
55 -0.370875 1 Zn dxy 25 0.183084 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234240D-01
MO Center= 1.7D+00, 1.5D-01, 3.1D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483510 3 S dyz 58 -0.664708 1 Zn dyz
155 0.409475 2 S dyz 186 0.328659 3 S dyz
149 0.101295 2 S dyz 84 0.092705 1 Zn fxyz
52 0.071538 1 Zn dyz 40 0.049247 1 Zn dyz
109 0.025736 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274172D-01
MO Center= 1.8D+00, 1.5D-01, 1.0D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.219474 3 S s 7 -0.937393 1 Zn s
24 -0.936163 1 Zn px 193 -0.755662 3 S dzz
191 0.723188 3 S dyy 132 -0.642881 2 S s
59 0.564372 1 Zn dzz 179 -0.508694 3 S px
142 -0.309083 2 S px 156 -0.195879 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400733D-01
MO Center= 4.3D-01, 1.4D-01, -8.8D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.585201 1 Zn px 169 -14.290530 3 S s
132 12.261483 2 S s 179 4.266600 3 S px
142 3.501786 2 S px 162 -1.852161 3 S s
27 1.677518 1 Zn px 170 1.574227 3 S px
133 1.307211 2 S px 54 0.998550 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.573078D-01
MO Center= -1.7D-01, 1.6D-01, 2.3D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683626 2 S pz 181 1.448470 3 S pz
172 -1.256063 3 S pz 135 -1.247700 2 S pz
153 0.987861 2 S dxz 190 -0.764106 3 S dxz
56 0.484303 1 Zn dxz 17 -0.479501 1 Zn pz
29 0.475238 1 Zn pz 178 -0.455946 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574820D-01
MO Center= -2.5D-01, 1.6D-01, -1.9D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770378 2 S py 180 1.376323 3 S py
134 -1.264270 2 S py 171 -1.260246 3 S py
152 1.028911 2 S dxy 55 0.775193 1 Zn dxy
189 -0.677652 3 S dxy 177 -0.487489 3 S py
28 0.482580 1 Zn py 16 -0.465174 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796617D-01
MO Center= -4.6D-01, 1.6D-01, 5.2D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.191071 1 Zn s 169 -9.691586 3 S s
125 4.893710 2 S s 24 4.835819 1 Zn px
132 -3.931742 2 S s 170 3.928075 3 S px
57 -2.592622 1 Zn dyy 59 -2.589162 1 Zn dzz
124 -1.660850 2 S s 133 -1.574785 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025042D-01
MO Center= 5.0D-01, 1.4D-01, 3.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.354359 1 Zn px 132 9.017959 2 S s
7 -8.270783 1 Zn s 162 -6.232537 3 S s
125 5.058150 2 S s 133 3.211733 2 S px
169 -2.201644 3 S s 161 1.958693 3 S s
188 1.600088 3 S dxx 57 1.315010 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679660D-01
MO Center= 3.5D-01, 1.5D-01, -7.1D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684596 1 Zn dxz 181 -1.785073 3 S pz
144 1.515214 2 S pz 50 -1.230321 1 Zn dxz
190 1.082484 3 S dxz 153 0.839307 2 S dxz
172 0.597082 3 S pz 32 0.564323 1 Zn dxz
135 -0.453507 2 S pz 38 -0.335471 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711984D-01
MO Center= 5.5D-01, 1.6D-01, 6.5D-07, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624238 1 Zn dxy 180 -1.804478 3 S py
143 1.433216 2 S py 49 -1.250052 1 Zn dxy
189 1.147952 3 S dxy 152 0.746674 2 S dxy
171 0.616036 3 S py 31 0.577221 1 Zn dxy
134 -0.411786 2 S py 37 -0.336535 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.901013D-01
MO Center= -1.5D-01, 1.6D-01, 2.4D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.503921 1 Zn dxx 4 2.559269 1 Zn s
5 2.405368 1 Zn s 169 -2.127862 3 S s
132 -1.789992 2 S s 57 1.670560 1 Zn dyy
59 1.648409 1 Zn dzz 133 -1.258616 2 S px
170 1.237255 3 S px 162 -0.998715 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019518D-01
MO Center= 1.6D-02, 1.5D-01, 2.2D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709828 1 Zn dyz 58 -1.548060 1 Zn dyz
34 -1.363290 1 Zn dyz 40 0.659049 1 Zn dyz
109 0.275760 1 Zn gxxyz 116 0.275373 1 Zn gyyyz
118 0.275000 1 Zn gyzzz 46 -0.218604 1 Zn dyz
103 0.025126 1 Zn gyzzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.250199D-01
MO Center= 1.5D+00, 1.5D-01, 1.4D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638162 3 S s 160 -0.328558 3 S s
162 0.275967 3 S s 30 0.225909 1 Zn dxx
159 -0.202847 3 S s 124 0.192821 2 S s
35 -0.105459 1 Zn dzz 33 -0.104382 1 Zn dyy
123 -0.101394 2 S s 125 0.098782 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951732D-01
MO Center= -1.5D+00, 1.6D-01, 1.7D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632129 2 S s 123 -0.326910 2 S s
125 0.281971 2 S s 161 -0.252715 3 S s
122 -0.208594 2 S s 160 0.127648 3 S s
30 0.124291 1 Zn dxx 121 0.095913 2 S s
162 -0.089949 3 S s 159 0.079346 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703197D-01
MO Center= 2.4D-02, 1.5D-01, -1.1D-08, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631762 1 Zn dxy 49 0.226224 1 Zn dxy
177 0.043117 3 S py 43 0.033912 1 Zn dxy
140 -0.025691 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684930D-01
MO Center= 1.6D-02, 1.5D-01, 1.2D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.869021 1 Zn dyy 35 -0.782430 1 Zn dzz
51 0.109376 1 Zn dyy 53 -0.095385 1 Zn dzz
30 -0.082060 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684376D-01
MO Center= 1.7D-02, 1.5D-01, -4.1D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658615 1 Zn dyz 52 0.205656 1 Zn dyz
46 0.035561 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665258D-01
MO Center= 1.7D-02, 1.5D-01, 9.8D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632925 1 Zn dxz 50 0.226949 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033181 3 S pz
141 -0.030391 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620920D-01
MO Center= -1.0D-02, 1.5D-01, -7.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875886 1 Zn dxx 35 -0.533361 1 Zn dzz
33 -0.379212 1 Zn dyy 124 -0.176209 2 S s
161 -0.163032 3 S s 48 0.105989 1 Zn dxx
123 0.086185 2 S s 53 -0.082400 1 Zn dzz
160 0.077826 3 S s 176 -0.065613 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738973D-01
MO Center= -3.1D-01, 1.6D-01, 2.5D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356565 1 Zn s 139 -0.321719 2 S px
176 0.262070 3 S px 3 0.176612 1 Zn s
125 0.170688 2 S s 136 -0.169964 2 S px
35 -0.158907 1 Zn dzz 162 0.157111 3 S s
33 -0.151757 1 Zn dyy 173 0.135231 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294956D-01
MO Center= 2.7D-01, 1.6D-01, 4.5D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418533 3 S px 139 0.366413 2 S px
173 0.209263 3 S px 136 0.190276 2 S px
142 0.152852 2 S px 179 0.149193 3 S px
166 -0.144663 3 S px 15 -0.129537 1 Zn px
162 0.130138 3 S s 129 -0.129183 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269767D-01
MO Center= 2.0D+00, 1.5D-01, -5.4D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616216 3 S py 174 0.296486 3 S py
180 0.262509 3 S py 167 -0.203051 3 S py
31 -0.186345 1 Zn dxy 164 -0.106842 3 S py
171 -0.079778 3 S py 189 -0.058828 3 S dxy
16 0.051397 1 Zn py 19 0.046266 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669142D-01
MO Center= 5.1D-01, 1.6D-01, 1.8D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452088 3 S pz 141 0.337926 2 S pz
181 0.242384 3 S pz 175 0.218089 3 S pz
144 0.198156 2 S pz 138 0.164456 2 S pz
168 -0.150788 3 S pz 131 -0.113669 2 S pz
17 0.095812 1 Zn pz 20 0.084885 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248477D-01
MO Center= -5.4D-01, 1.6D-01, -1.6D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466515 2 S pz 178 -0.369480 3 S pz
32 0.256777 1 Zn dxz 144 0.255595 2 S pz
138 0.227876 2 S pz 181 -0.184051 3 S pz
175 -0.179107 3 S pz 131 -0.156317 2 S pz
168 0.122904 3 S pz 128 -0.082917 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099615D-01
MO Center= -2.0D+00, 1.7D-01, -9.0D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563790 2 S py 143 0.334575 2 S py
137 0.274028 2 S py 130 -0.189678 2 S py
31 0.185399 1 Zn dxy 127 -0.100701 2 S py
134 -0.085181 2 S py 16 0.069048 1 Zn py
177 -0.067207 3 S py 19 0.060610 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593598D-01
MO Center= -4.3D-02, 1.5D-01, -5.9D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484366 1 Zn s 7 -0.363480 1 Zn s
139 0.325956 2 S px 176 -0.320478 3 S px
30 -0.290674 1 Zn dxx 142 0.240244 2 S px
124 0.214020 2 S s 179 -0.206944 3 S px
161 0.203296 3 S s 136 0.157898 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115961D-01
MO Center= -4.2D-02, 1.6D-01, 4.7D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587116 1 Zn py 16 0.397316 1 Zn py
19 0.332832 1 Zn py 140 -0.212641 2 S py
143 -0.206608 2 S py 177 -0.186910 3 S py
180 -0.163494 3 S py 189 -0.145532 3 S dxy
152 0.126850 2 S dxy 137 -0.099823 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055822D-01
MO Center= -3.2D-02, 1.5D-01, -4.1D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601118 1 Zn pz 17 0.392500 1 Zn pz
20 0.329123 1 Zn pz 144 -0.212699 2 S pz
141 -0.208948 2 S pz 178 -0.207808 3 S pz
181 -0.188438 3 S pz 153 0.133884 2 S dxz
190 -0.122455 3 S dxz 138 -0.098363 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264773D-01
MO Center= -8.7D-01, 1.6D-01, -3.4D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096536 2 S s 7 -0.977142 1 Zn s
8 0.889367 1 Zn s 4 0.605469 1 Zn s
169 0.563993 3 S s 133 0.348584 2 S px
142 0.291940 2 S px 5 0.236096 1 Zn s
179 -0.237131 3 S px 170 -0.230487 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164406D-01
MO Center= 5.0D-01, 1.5D-01, -4.2D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572358 1 Zn px 169 0.566066 3 S s
162 -0.347271 3 S s 125 0.270613 2 S s
132 -0.256375 2 S s 8 0.246289 1 Zn s
161 -0.244447 3 S s 24 0.236694 1 Zn px
124 0.216340 2 S s 7 -0.210782 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917821D-02
MO Center= -1.5D-01, 1.6D-01, -2.4D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828768 1 Zn py 134 0.370750 2 S py
25 -0.303085 1 Zn py 171 0.253581 3 S py
16 -0.194322 1 Zn py 19 -0.160892 1 Zn py
189 0.121869 3 S dxy 152 -0.109191 2 S dxy
140 -0.102426 2 S py 177 -0.083821 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850342D-02
MO Center= -4.4D-01, 1.6D-01, 5.8D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841939 1 Zn pz 135 0.421994 2 S pz
26 -0.308736 1 Zn pz 17 -0.191408 1 Zn pz
172 0.186189 3 S pz 20 -0.158669 1 Zn pz
153 -0.118320 2 S dxz 141 -0.106160 2 S pz
190 0.095839 3 S dxz 178 -0.072309 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.145874D-02
MO Center= -9.7D-01, 1.6D-01, -6.5D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.590289 2 S px 132 0.959733 2 S s
169 -0.917924 3 S s 24 0.752669 1 Zn px
170 -0.609110 3 S px 179 0.444018 3 S px
7 0.403352 1 Zn s 8 -0.380743 1 Zn s
59 -0.372821 1 Zn dzz 57 -0.348172 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813269D-02
MO Center= 5.5D-02, 1.5D-01, -3.7D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216483 2 S py 171 -1.096073 3 S py
143 -0.375071 2 S py 180 0.283624 3 S py
55 0.199292 1 Zn dxy 140 -0.156815 2 S py
177 0.144497 3 S py 189 -0.102117 3 S dxy
132 -0.094827 2 S s 169 0.093751 3 S s
Vector 42 Occ=0.000000D+00 E=-5.607804D-02
MO Center= 1.0D-01, 1.6D-01, 1.4D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.300849 2 S pz 172 -1.039578 3 S pz
144 -0.398495 2 S pz 181 0.321890 3 S pz
29 -0.220166 1 Zn pz 56 0.185753 1 Zn dxz
141 -0.153058 2 S pz 178 0.141042 3 S pz
138 -0.088541 2 S pz 190 -0.082806 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.507530D-02
MO Center= 1.1D+00, 1.7D-01, -1.0D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.326924 2 S s 169 -5.180165 3 S s
24 4.403520 1 Zn px 170 2.491672 3 S px
133 2.105591 2 S px 142 0.641078 2 S px
27 0.499630 1 Zn px 179 0.424130 3 S px
15 0.365450 1 Zn px 59 0.208860 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984841D-02
MO Center= 5.1D-02, 1.5D-01, 5.4D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697260 1 Zn dyz 192 0.260774 3 S dyz
155 0.216197 2 S dyz 52 -0.164280 1 Zn dyz
40 -0.146307 1 Zn dyz 34 -0.121623 1 Zn dyz
186 0.066109 3 S dyz 149 0.054406 2 S dyz
116 -0.053986 1 Zn gyyyz 118 -0.054018 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947613D-02
MO Center= 5.2D-02, 1.6D-01, 3.9D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.174910 2 S s 59 -0.985617 1 Zn dzz
7 0.912166 1 Zn s 24 0.696448 1 Zn px
8 -0.680892 1 Zn s 57 0.659327 1 Zn dyy
169 -0.602112 3 S s 170 0.518465 3 S px
54 -0.295076 1 Zn dxx 133 0.235861 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314897D-02
MO Center= -3.8D-01, 1.3D-01, -6.2D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129575 1 Zn s 8 -3.532311 1 Zn s
54 -1.616925 1 Zn dxx 132 1.594830 2 S s
169 1.421092 3 S s 57 -1.248864 1 Zn dyy
59 -0.915532 1 Zn dzz 142 0.794743 2 S px
179 -0.728053 3 S px 133 -0.565011 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944928D-02
MO Center= 7.4D-02, 1.7D-01, 1.0D-06, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.829714 3 S py 134 1.782960 2 S py
28 -1.641862 1 Zn py 25 -0.557623 1 Zn py
180 -0.497735 3 S py 143 -0.493633 2 S py
189 0.126811 3 S dxy 177 -0.116956 3 S py
152 -0.115743 2 S dxy 140 -0.113403 2 S py
Vector 48 Occ=0.000000D+00 E=-1.899700D-02
MO Center= 3.7D-01, 1.6D-01, 7.4D-07, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366373 1 Zn px 169 -2.354296 3 S s
132 2.037404 2 S s 125 -0.985232 2 S s
162 0.787218 3 S s 170 -0.612984 3 S px
7 -0.522473 1 Zn s 133 -0.391786 2 S px
8 0.363159 1 Zn s 179 0.265088 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794237D-02
MO Center= 2.6D-01, 1.5D-01, -1.5D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979223 3 S pz 135 1.693041 2 S pz
29 -1.634119 1 Zn pz 181 -0.618892 3 S pz
26 -0.556909 1 Zn pz 144 -0.437995 2 S pz
178 -0.122464 3 S pz 153 -0.120527 2 S dxz
190 0.107092 3 S dxz 141 -0.102615 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.282242D-04
MO Center= 3.6D-02, 1.4D-01, -7.9D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317065 1 Zn dxy 180 -0.866018 3 S py
143 0.853116 2 S py 189 -0.425959 3 S dxy
152 -0.367406 2 S dxy 171 0.338213 3 S py
134 -0.289744 2 S py 31 -0.201874 1 Zn dxy
183 -0.145228 3 S dxy 146 -0.129407 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.887541D-03
MO Center= 3.0D-02, 1.5D-01, 1.1D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367981 1 Zn dxz 181 -0.888809 3 S pz
144 0.879932 2 S pz 153 -0.396640 2 S dxz
135 -0.379553 2 S pz 190 -0.365000 3 S dxz
172 0.245454 3 S pz 32 -0.195707 1 Zn dxz
147 -0.136247 2 S dxz 184 -0.131665 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.193355D-02
MO Center= -1.9D-01, 1.2D-01, -3.7D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.537842 1 Zn s 169 -9.320313 3 S s
132 -7.783803 2 S s 133 -3.971820 2 S px
170 3.785967 3 S px 8 -1.730243 1 Zn s
59 -1.021524 1 Zn dzz 57 -0.998051 1 Zn dyy
179 0.646379 3 S px 24 0.548344 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.852781D-02
MO Center= 3.4D-01, 1.6D-01, -1.9D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.106615 2 S s 24 5.900606 1 Zn px
169 -4.587337 3 S s 7 -3.318501 1 Zn s
142 1.909739 2 S px 179 1.798738 3 S px
27 1.500676 1 Zn px 162 -1.042482 3 S s
125 1.026175 2 S s 15 1.011055 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.640293D-02
MO Center= 4.7D-02, 1.8D-01, 1.7D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679888 1 Zn py 16 -0.906689 1 Zn py
19 -0.739088 1 Zn py 134 -0.702375 2 S py
171 -0.698923 3 S py 28 -0.625396 1 Zn py
13 -0.303378 1 Zn py 7 0.289519 1 Zn s
88 0.276532 1 Zn fyzz 86 0.274417 1 Zn fyyy
Vector 55 Occ=0.000000D+00 E= 4.843344D-02
MO Center= 3.1D-02, 1.5D-01, -1.4D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680272 1 Zn pz 17 -0.912861 1 Zn pz
20 -0.744104 1 Zn pz 172 -0.721958 3 S pz
135 -0.690876 2 S pz 29 -0.620497 1 Zn pz
14 -0.304983 1 Zn pz 89 0.277300 1 Zn fzzz
87 0.275182 1 Zn fyyz 82 0.236143 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.752354D-02
MO Center= -7.1D-01, 1.6D-01, -4.3D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.239669 1 Zn px 169 -15.851576 3 S s
132 14.417507 2 S s 133 5.395242 2 S px
170 5.265067 3 S px 7 2.382400 1 Zn s
18 -0.971989 1 Zn px 179 0.758689 3 S px
27 0.733592 1 Zn px 162 -0.728028 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758656D-02
MO Center= 7.8D-01, 1.6D-01, -6.8D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.661201 1 Zn s 169 3.677772 3 S s
24 -3.280795 1 Zn px 170 -2.725345 3 S px
162 -2.631622 3 S s 125 -2.595021 2 S s
59 -2.533127 1 Zn dzz 132 -2.528505 2 S s
57 -2.479274 1 Zn dyy 142 -2.310761 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679772D-01
MO Center= 5.7D-01, 1.6D-01, 4.0D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323625 3 S py 171 -1.899888 3 S py
143 -1.754235 2 S py 134 1.277788 2 S py
177 -0.711299 3 S py 140 0.593763 2 S py
189 0.248868 3 S dxy 49 -0.163200 1 Zn dxy
28 0.144165 1 Zn py 174 -0.110983 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747875D-01
MO Center= -7.7D-01, 1.6D-01, -6.3D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.420549 2 S pz 135 -1.950866 2 S pz
181 -1.645046 3 S pz 172 1.176220 3 S pz
141 -0.775966 2 S pz 178 0.550391 3 S pz
153 -0.231663 2 S dxz 29 0.179567 1 Zn pz
50 0.165009 1 Zn dxz 138 -0.115367 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761450D-01
MO Center= -1.6D-01, 1.7D-01, 6.1D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.880610 1 Zn s 54 -7.409631 1 Zn dxx
59 -3.615871 1 Zn dzz 57 -3.537134 1 Zn dyy
142 3.497134 2 S px 179 -3.077756 3 S px
8 -2.829175 1 Zn s 162 2.781506 3 S s
125 2.698434 2 S s 132 2.522379 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775114D-01
MO Center= 8.0D-01, 1.5D-01, -6.3D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291389 3 S dyz 155 -0.842071 2 S dyz
186 0.285825 3 S dyz 58 -0.206031 1 Zn dyz
149 -0.181925 2 S dyz 84 0.161473 1 Zn fxyz
52 0.025925 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795730D-01
MO Center= 5.6D-01, 1.6D-01, 1.1D-08, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.098318 1 Zn s 54 -2.960178 1 Zn dxx
57 -1.833923 1 Zn dyy 59 -1.656291 1 Zn dzz
142 1.321171 2 S px 8 -1.218380 1 Zn s
162 0.931741 3 S s 125 0.922374 2 S s
179 -0.812419 3 S px 133 -0.698030 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933225D-01
MO Center= -5.8D-01, 1.5D-01, -8.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280603 2 S py 134 2.208812 2 S py
171 1.773538 3 S py 180 -1.625483 3 S py
28 -0.914433 1 Zn py 140 0.666192 2 S py
152 0.614865 2 S dxy 189 -0.598351 3 S dxy
177 0.449435 3 S py 25 -0.231435 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.024988D-01
MO Center= 7.2D-01, 1.5D-01, 5.1D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393212 3 S pz 172 2.295439 3 S pz
135 1.713485 2 S pz 144 -1.611850 2 S pz
29 -0.910015 1 Zn pz 178 0.694037 3 S pz
190 -0.582441 3 S dxz 153 0.552792 2 S dxz
141 0.462531 2 S pz 26 -0.232513 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262734D-01
MO Center= -8.6D-01, 1.6D-01, 1.9D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293895 2 S dyz 192 0.831763 3 S dyz
58 -0.724193 1 Zn dyz 149 0.289787 2 S dyz
186 0.190810 3 S dyz 52 0.071588 1 Zn dyz
40 0.052576 1 Zn dyz 84 -0.031781 1 Zn fxyz
109 0.027645 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271291D-01
MO Center= -8.3D-01, 1.6D-01, -2.7D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.130948 3 S s 7 -0.853065 1 Zn s
24 -0.781929 1 Zn px 156 0.645862 2 S dzz
154 -0.639370 2 S dyy 57 0.519121 1 Zn dyy
132 -0.466014 2 S s 179 -0.446658 3 S px
191 -0.420291 3 S dyy 193 0.409566 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409432D-01
MO Center= 4.4D-01, 1.5D-01, 2.6D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561225 1 Zn px 169 -14.172384 3 S s
132 12.312043 2 S s 179 4.246793 3 S px
142 3.515779 2 S px 162 -1.770551 3 S s
27 1.673242 1 Zn px 170 1.531168 3 S px
133 1.339345 2 S px 125 1.032152 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621386D-01
MO Center= 5.9D-02, 1.5D-01, -2.8D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.594745 3 S py 143 1.429991 2 S py
171 -1.220421 3 S py 134 -1.152068 2 S py
189 -0.935007 3 S dxy 152 0.879816 2 S dxy
16 -0.477640 1 Zn py 28 0.449053 1 Zn py
140 -0.421592 2 S py 177 -0.412706 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745333D-01
MO Center= -1.2D-01, 1.6D-01, 6.8D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469008 2 S pz 181 1.359429 3 S pz
172 -1.095995 3 S pz 135 -1.081410 2 S pz
153 1.000603 2 S dxz 190 -0.871111 3 S dxz
17 -0.467574 1 Zn pz 178 -0.410120 3 S pz
29 0.406894 1 Zn pz 141 -0.383949 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864935D-01
MO Center= -2.9D-01, 1.6D-01, -3.6D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.453476 1 Zn s 169 -8.630580 3 S s
132 -6.332867 2 S s 170 3.525305 3 S px
125 3.412244 2 S s 59 -2.742570 1 Zn dzz
57 -2.716776 1 Zn dyy 133 -2.466240 2 S px
24 2.005681 1 Zn px 124 -1.288192 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016040D-01
MO Center= 2.3D-01, 1.4D-01, -4.1D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.212567 1 Zn px 132 7.541244 2 S s
162 -6.483346 3 S s 125 5.986294 2 S s
169 -4.626034 3 S s 7 -3.766615 1 Zn s
133 2.726456 2 S px 161 1.927697 3 S s
124 -1.548490 2 S s 188 1.536549 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682195D-01
MO Center= -9.8D-02, 1.7D-01, 7.3D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699670 1 Zn dxy 180 -1.672576 3 S py
143 1.627738 2 S py 49 -1.256707 1 Zn dxy
152 1.015435 2 S dxy 189 0.916161 3 S dxy
31 0.577216 1 Zn dxy 171 0.526510 3 S py
134 -0.519945 2 S py 37 -0.340856 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778674D-01
MO Center= 1.9D-01, 1.5D-01, -6.6D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680394 1 Zn dxz 181 -1.723973 3 S pz
144 1.532497 2 S pz 50 -1.297017 1 Zn dxz
190 1.020292 3 S dxz 153 0.901746 2 S dxz
32 0.599188 1 Zn dxz 172 0.557932 3 S pz
135 -0.463921 2 S pz 38 -0.347065 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966231D-01
MO Center= 1.7D-02, 1.6D-01, -1.1D-08, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.782007 1 Zn dxx 4 2.594668 1 Zn s
5 2.494570 1 Zn s 169 -2.037738 3 S s
59 1.805791 1 Zn dzz 57 1.793068 1 Zn dyy
132 -1.640359 2 S s 170 1.240983 3 S px
133 -1.070025 2 S px 162 -0.905859 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002327D-01
MO Center= 1.6D-02, 1.5D-01, 2.5D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710174 1 Zn dyz 58 -1.551060 1 Zn dyz
34 -1.364296 1 Zn dyz 40 0.659603 1 Zn dyz
109 0.275798 1 Zn gxxyz 116 0.275307 1 Zn gyyyz
118 0.274988 1 Zn gyzzz 46 -0.218782 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032022 0.289270 0.000000 0.000004 -0.000097 -0.000000
2 S -4.187677 0.316948 0.000000 0.000000 0.000000 0.000000
3 S 4.155655 0.279878 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 71548.1 date: Thu Mar 31 00:58:01 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2575.577854096122
One electron energy = -4088.046889931401
Coulomb energy = 1373.916703139139
Exchange-Corr. energy = -122.281989997984
Nuclear repulsion energy = 260.834322694124
Numeric. integr. density = 60.999999957285
Total iterative time = 83.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.707608D-01
MO Center= -2.0D+00, 1.7D-01, 4.5D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714335 2 S s 123 -0.361418 2 S s
125 0.277056 2 S s 122 -0.220541 2 S s
30 0.136454 1 Zn dxx 121 0.102394 2 S s
154 0.063871 2 S dyy 33 -0.061174 1 Zn dyy
35 -0.061462 1 Zn dzz 139 0.056240 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947301D-01
MO Center= 1.8D+00, 1.5D-01, 6.4D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658245 3 S s 160 -0.341207 3 S s
162 0.296663 3 S s 159 -0.214085 3 S s
30 0.209491 1 Zn dxx 33 -0.101374 1 Zn dyy
124 -0.100786 2 S s 158 0.098787 3 S s
35 -0.098106 1 Zn dzz 188 0.069261 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715689D-01
MO Center= 1.2D-02, 1.6D-01, 5.4D-03, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631381 1 Zn dxz 50 0.221751 1 Zn dxz
141 -0.042657 2 S pz 178 0.034302 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708273D-01
MO Center= 6.0D-03, 1.6D-01, 5.2D-03, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631332 1 Zn dxy 49 0.224343 1 Zn dxy
140 -0.047888 2 S py 43 0.033789 1 Zn dxy
177 0.025417 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689533D-01
MO Center= 1.9D-02, 1.6D-01, 5.3D-03, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884756 1 Zn dyy 35 -0.758524 1 Zn dzz
30 -0.120228 1 Zn dxx 51 0.111255 1 Zn dyy
53 -0.091266 1 Zn dzz 161 0.028217 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688599D-01
MO Center= 1.7D-02, 1.6D-01, 5.3D-03, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658886 1 Zn dyz 52 0.204350 1 Zn dyz
46 0.035394 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641194D-01
MO Center= 1.0D-01, 1.6D-01, 4.4D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872928 1 Zn dxx 35 -0.565852 1 Zn dzz
33 -0.339032 1 Zn dyy 161 -0.197459 3 S s
124 -0.124018 2 S s 48 0.103823 1 Zn dxx
160 0.096377 3 S s 53 -0.084956 1 Zn dzz
139 0.082629 2 S px 159 0.062276 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842194D-01
MO Center= -1.2D+00, 1.6D-01, 1.4D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437624 2 S px 4 -0.337298 1 Zn s
136 0.217249 2 S px 125 -0.193375 2 S s
3 -0.164023 1 Zn s 35 0.162346 1 Zn dzz
33 0.153419 1 Zn dyy 129 -0.150955 2 S px
176 -0.144989 3 S px 162 -0.141897 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616304D-01
MO Center= -2.1D+00, 1.7D-01, 2.5D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631317 2 S py 137 0.304802 2 S py
143 0.249463 2 S py 130 -0.207472 2 S py
31 0.194436 1 Zn dxy 127 -0.109011 2 S py
134 -0.076909 2 S py 152 0.056019 2 S dxy
16 0.036987 1 Zn py 19 0.033704 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461416D-01
MO Center= -2.1D+00, 1.7D-01, 1.0D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620485 2 S pz 138 0.301326 2 S pz
144 0.259744 2 S pz 131 -0.204761 2 S pz
32 0.169473 1 Zn dxz 128 -0.107765 2 S pz
135 -0.079255 2 S pz 178 0.060602 3 S pz
153 0.053908 2 S dxz 181 0.042905 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.310056D-01
MO Center= 1.1D+00, 1.5D-01, 9.8D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454184 3 S px 139 0.288778 2 S px
173 0.234926 3 S px 179 0.171718 3 S px
166 -0.161497 3 S px 162 0.143725 3 S s
4 0.141951 1 Zn s 136 0.141270 2 S px
161 0.132467 3 S s 15 -0.116265 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900587D-01
MO Center= 2.0D+00, 1.5D-01, 4.4D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595671 3 S pz 175 0.291745 3 S pz
181 0.285723 3 S pz 32 -0.204522 1 Zn dxz
168 -0.198786 3 S pz 165 -0.105006 3 S pz
141 -0.083463 2 S pz 172 -0.079313 3 S pz
17 0.051717 1 Zn pz 190 -0.048457 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926705D-01
MO Center= 2.0D+00, 1.5D-01, 4.6D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556170 3 S py 180 0.331249 3 S py
174 0.268435 3 S py 167 -0.187039 3 S py
31 -0.178022 1 Zn dxy 164 -0.099200 3 S py
16 0.083321 1 Zn py 171 -0.083181 3 S py
19 0.073101 1 Zn py 140 -0.050930 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626918D-01
MO Center= -5.3D-02, 1.6D-01, 1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474378 1 Zn s 139 0.322880 2 S px
176 -0.322944 3 S px 7 -0.320193 1 Zn s
30 -0.279263 1 Zn dxx 124 0.227845 2 S s
142 0.227210 2 S px 179 -0.207329 3 S px
161 0.192304 3 S s 173 -0.157975 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108368D-01
MO Center= -2.3D-02, 1.6D-01, -3.1D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585965 1 Zn pz 17 0.392195 1 Zn pz
20 0.329375 1 Zn pz 178 -0.191842 3 S pz
141 -0.178349 2 S pz 144 -0.162259 2 S pz
181 -0.161557 3 S pz 153 0.160581 2 S dxz
190 -0.130412 3 S dxz 175 -0.091166 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106439D-01
MO Center= 9.7D-03, 1.6D-01, 4.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587523 1 Zn py 16 0.391328 1 Zn py
19 0.327765 1 Zn py 177 -0.221573 3 S py
180 -0.193283 3 S py 140 -0.177509 2 S py
152 0.169513 2 S dxy 143 -0.167130 2 S py
189 -0.112672 3 S dxy 174 -0.103466 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293535D-01
MO Center= -1.4D+00, 1.6D-01, 4.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.396998 2 S s 7 -1.084153 1 Zn s
8 0.799319 1 Zn s 4 0.599547 1 Zn s
133 0.411312 2 S px 169 0.379405 3 S s
142 0.347170 2 S px 5 0.252396 1 Zn s
24 0.220540 1 Zn px 124 -0.213031 2 S s
Vector 37 Occ=0.000000D+00 E=-1.170012D-01
MO Center= 9.0D-01, 1.5D-01, 4.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545817 1 Zn px 169 0.500001 3 S s
8 0.405038 1 Zn s 162 -0.370137 3 S s
24 0.323554 1 Zn px 7 -0.274121 1 Zn s
161 -0.230357 3 S s 4 0.222569 1 Zn s
125 0.222082 2 S s 124 0.217283 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021323D-02
MO Center= -8.2D-01, 1.6D-01, 2.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785659 1 Zn py 134 0.514791 2 S py
25 -0.319649 1 Zn py 16 -0.188258 1 Zn py
152 -0.165955 2 S dxy 19 -0.155737 1 Zn py
171 0.150374 3 S py 140 -0.121310 2 S py
55 0.103033 1 Zn dxy 189 0.083249 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.964921D-02
MO Center= -6.2D-01, 1.6D-01, 3.2D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804386 1 Zn pz 135 0.474780 2 S pz
26 -0.339431 1 Zn pz 17 -0.186457 1 Zn pz
172 0.186146 3 S pz 20 -0.154422 1 Zn pz
153 -0.150851 2 S dxz 141 -0.114609 2 S pz
190 0.098624 3 S dxz 178 -0.071520 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.241067D-02
MO Center= -1.3D+00, 1.6D-01, -1.9D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.674811 2 S px 132 1.464982 2 S s
169 -1.351961 3 S s 24 1.167813 1 Zn px
7 0.567385 1 Zn s 8 -0.513635 1 Zn s
179 0.488492 3 S px 59 -0.402602 1 Zn dzz
170 -0.390445 3 S px 57 -0.345364 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935859D-02
MO Center= 2.4D-01, 1.6D-01, 8.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230343 2 S pz 172 -1.006313 3 S pz
144 -0.307507 2 S pz 181 0.285606 3 S pz
29 -0.266372 1 Zn pz 56 0.194519 1 Zn dxz
141 -0.149946 2 S pz 178 0.144339 3 S pz
132 0.112202 2 S s 169 -0.101826 3 S s
Vector 42 Occ=0.000000D+00 E=-5.849866D-02
MO Center= 2.5D-01, 1.6D-01, 3.3D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274678 2 S py 171 -0.937509 3 S py
28 -0.381271 1 Zn py 143 -0.302994 2 S py
180 0.298307 3 S py 55 0.200648 1 Zn dxy
140 -0.149096 2 S py 177 0.147965 3 S py
152 -0.103118 2 S dxy 137 -0.086901 2 S py
Vector 43 Occ=0.000000D+00 E=-5.648700D-02
MO Center= 1.5D+00, 1.5D-01, -1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.284633 2 S s 169 -4.805204 3 S s
24 4.197821 1 Zn px 170 2.530758 3 S px
133 1.767510 2 S px 142 0.798522 2 S px
27 0.557765 1 Zn px 8 -0.396045 1 Zn s
15 0.370535 1 Zn px 125 0.304713 2 S s
Vector 44 Occ=0.000000D+00 E=-4.261236D-02
MO Center= -1.1D-01, 1.6D-01, 3.5D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663953 1 Zn dyz 155 0.363849 2 S dyz
192 0.203377 3 S dyz 52 -0.166799 1 Zn dyz
40 -0.145951 1 Zn dyz 34 -0.115979 1 Zn dyz
149 0.088281 2 S dyz 116 -0.053949 1 Zn gyyyz
118 -0.053995 1 Zn gyzzz 186 0.053661 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208595D-02
MO Center= -1.3D-01, 1.6D-01, 2.9D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854436 1 Zn dyy 59 -0.799202 1 Zn dzz
132 -0.746809 2 S s 169 0.538207 3 S s
24 -0.485254 1 Zn px 133 -0.310269 2 S px
170 -0.255410 3 S px 156 -0.186584 2 S dzz
154 0.175442 2 S dyy 27 -0.101509 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475162D-02
MO Center= -6.3D-01, 1.6D-01, 2.7D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.403792 1 Zn s 8 -3.547273 1 Zn s
169 1.850017 3 S s 54 -1.608447 1 Zn dxx
59 -1.144436 1 Zn dzz 57 -1.120828 1 Zn dyy
133 -0.976486 2 S px 132 0.922171 2 S s
142 0.735490 2 S px 179 -0.724254 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138089D-02
MO Center= 6.0D-01, 1.6D-01, 2.1D-02, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.398270 3 S s 27 2.326530 1 Zn px
132 2.109357 2 S s 7 -1.260742 1 Zn s
125 -1.037953 2 S s 162 0.716146 3 S s
170 -0.687378 3 S px 8 0.669017 1 Zn s
54 0.434685 1 Zn dxx 179 0.355701 3 S px
Vector 48 Occ=0.000000D+00 E=-2.002565D-02
MO Center= 2.4D-01, 1.6D-01, -3.5D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961037 3 S pz 29 -1.630042 1 Zn pz
135 1.557588 2 S pz 181 -0.641907 3 S pz
26 -0.515346 1 Zn pz 144 -0.305534 2 S pz
56 0.205858 1 Zn dxz 153 -0.165682 2 S dxz
178 -0.126720 3 S pz 141 -0.096705 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894596D-02
MO Center= 3.7D-01, 1.5D-01, 7.5D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054826 3 S py 28 -1.610358 1 Zn py
134 1.449459 2 S py 180 -0.740967 3 S py
25 -0.501879 1 Zn py 55 0.278820 1 Zn dxy
143 -0.237028 2 S py 152 -0.185701 2 S dxy
177 -0.143139 3 S py 174 -0.092521 3 S py
Vector 50 Occ=0.000000D+00 E=-1.938562D-03
MO Center= 6.0D-02, 1.6D-01, 4.0D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.260143 1 Zn dxy 143 0.850100 2 S py
180 -0.797034 3 S py 134 -0.586572 2 S py
152 -0.481033 2 S dxy 189 -0.323835 3 S dxy
25 0.260509 1 Zn py 31 -0.196407 1 Zn dxy
28 0.175538 1 Zn py 146 -0.154585 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.624502D-03
MO Center= 4.3D-02, 1.6D-01, 2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267314 1 Zn dxz 144 0.846632 2 S pz
181 -0.814702 3 S pz 135 -0.489748 2 S pz
153 -0.456948 2 S dxz 190 -0.368444 3 S dxz
32 -0.195686 1 Zn dxz 147 -0.149453 2 S dxz
29 0.136770 1 Zn pz 169 -0.135036 3 S s
Vector 52 Occ=0.000000D+00 E= 3.163497D-02
MO Center= -8.6D-02, 1.6D-01, 3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.408842 1 Zn s 169 -9.891173 3 S s
132 -7.170363 2 S s 170 3.923757 3 S px
133 -3.794848 2 S px 8 -1.683275 1 Zn s
24 1.065575 1 Zn px 57 -1.007713 1 Zn dyy
59 -0.988302 1 Zn dzz 179 0.686438 3 S px
Vector 53 Occ=0.000000D+00 E= 3.517452D-02
MO Center= 3.0D-01, 1.6D-01, -8.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.326780 2 S s 24 5.118008 1 Zn px
7 -4.055421 1 Zn s 169 -3.875524 3 S s
142 1.871780 2 S px 179 1.699964 3 S px
27 1.463411 1 Zn px 125 1.094694 2 S s
170 -1.064220 3 S px 15 0.987891 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674660D-02
MO Center= 1.6D-02, 1.5D-01, 3.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677913 1 Zn py 16 -0.911380 1 Zn py
171 -0.753840 3 S py 19 -0.742715 1 Zn py
134 -0.665507 2 S py 28 -0.614486 1 Zn py
13 -0.304387 1 Zn py 88 0.278235 1 Zn fyzz
86 0.275599 1 Zn fyyy 81 0.236054 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.821366D-02
MO Center= 2.4D-02, 1.6D-01, -2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684594 1 Zn pz 17 -0.910027 1 Zn pz
20 -0.741616 1 Zn pz 172 -0.741544 3 S pz
135 -0.689284 2 S pz 29 -0.603852 1 Zn pz
14 -0.304236 1 Zn pz 7 -0.290800 1 Zn s
89 0.278243 1 Zn fzzz 87 0.275674 1 Zn fyyz
Vector 56 Occ=0.000000D+00 E= 8.412169D-02
MO Center= -1.7D+00, 1.7D-01, -6.9D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.281886 1 Zn px 132 14.270393 2 S s
169 -14.283176 3 S s 133 5.593263 2 S px
170 4.267920 3 S px 7 2.175337 1 Zn s
162 -1.328865 3 S s 179 1.243606 3 S px
59 -1.036299 1 Zn dzz 57 -1.001276 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.863482D-02
MO Center= 1.8D+00, 1.5D-01, -3.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.979825 3 S s 24 6.793123 1 Zn px
132 5.719447 2 S s 170 3.890655 3 S px
7 -2.997913 1 Zn s 162 2.446287 3 S s
125 2.350173 2 S s 57 2.280201 1 Zn dyy
59 2.283805 1 Zn dzz 142 2.104166 2 S px
Vector 58 Occ=0.000000D+00 E= 1.343063D-01
MO Center= -1.6D+00, 1.7D-01, -6.0D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451742 2 S dyz 58 -0.495780 1 Zn dyz
192 -0.439040 3 S dyz 149 0.332725 2 S dyz
84 -0.126810 1 Zn fxyz 186 -0.093459 3 S dyz
52 0.039700 1 Zn dyz 40 0.036345 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.349127D-01
MO Center= -1.7D+00, 1.7D-01, -1.1D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744905 2 S dyy 156 -0.708219 2 S dzz
7 0.539838 1 Zn s 57 -0.418024 1 Zn dyy
142 -0.255023 2 S px 169 -0.244473 3 S s
162 -0.234331 3 S s 193 0.228079 3 S dzz
179 0.220530 3 S px 4 -0.201154 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587714D-01
MO Center= -1.8D+00, 1.6D-01, 1.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758326 2 S py 134 -2.449905 2 S py
140 -0.815870 2 S py 180 -0.811639 3 S py
28 0.482523 1 Zn py 171 0.394914 3 S py
152 -0.391127 2 S dxy 177 0.332636 3 S py
49 0.147855 1 Zn dxy 25 0.132251 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619225D-01
MO Center= -1.4D+00, 1.6D-01, -8.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.640676 2 S pz 135 -2.268705 2 S pz
181 -1.201924 3 S pz 141 -0.791414 2 S pz
172 0.758794 3 S pz 178 0.421441 3 S pz
29 0.356194 1 Zn pz 153 -0.332887 2 S dxz
50 0.149482 1 Zn dxz 138 -0.124683 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755323D-01
MO Center= -4.4D-01, 1.6D-01, -1.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.616019 1 Zn s 54 -7.933512 1 Zn dxx
57 -3.917909 1 Zn dyy 59 -3.902388 1 Zn dzz
142 3.704033 2 S px 179 -3.157501 3 S px
8 -3.042859 1 Zn s 162 3.045871 3 S s
125 2.575105 2 S s 132 2.388896 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924415D-01
MO Center= 1.3D+00, 1.5D-01, 1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575549 3 S pz 172 2.408618 3 S pz
135 1.282750 2 S pz 144 -1.012259 2 S pz
29 -0.852344 1 Zn pz 178 0.729871 3 S pz
190 -0.634323 3 S dxz 153 0.593780 2 S dxz
141 0.275577 2 S pz 56 0.219112 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988941D-01
MO Center= 1.6D+00, 1.5D-01, -5.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730332 3 S py 171 -2.443609 3 S py
134 -0.936137 2 S py 177 -0.797567 3 S py
28 0.779760 1 Zn py 189 0.616237 3 S dxy
152 -0.589594 2 S dxy 143 0.574324 2 S py
55 -0.370733 1 Zn dxy 25 0.183154 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234228D-01
MO Center= 1.7D+00, 1.5D-01, 1.9D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483476 3 S dyz 58 -0.664719 1 Zn dyz
155 0.409469 2 S dyz 186 0.328652 3 S dyz
149 0.101294 2 S dyz 84 0.092692 1 Zn fxyz
52 0.071538 1 Zn dyz 40 0.049247 1 Zn dyz
109 0.025736 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274155D-01
MO Center= 1.8D+00, 1.5D-01, 1.9D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.222999 3 S s 7 -0.939768 1 Zn s
24 -0.939268 1 Zn px 193 -0.755699 3 S dzz
191 0.723099 3 S dyy 132 -0.644956 2 S s
59 0.564714 1 Zn dzz 179 -0.509325 3 S px
142 -0.309972 2 S px 156 -0.195836 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400635D-01
MO Center= 4.3D-01, 1.6D-01, 1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.585680 1 Zn px 169 -14.290024 3 S s
132 12.262726 2 S s 179 4.266209 3 S px
142 3.502283 2 S px 162 -1.851997 3 S s
27 1.677541 1 Zn px 170 1.574304 3 S px
133 1.307425 2 S px 54 0.997881 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.572983D-01
MO Center= -1.7D-01, 1.6D-01, 3.6D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683248 2 S pz 181 1.448198 3 S pz
172 -1.255741 3 S pz 135 -1.247631 2 S pz
153 0.987556 2 S dxz 190 -0.763985 3 S dxz
56 0.484191 1 Zn dxz 17 -0.479438 1 Zn pz
29 0.475105 1 Zn pz 178 -0.455912 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574875D-01
MO Center= -2.5D-01, 1.6D-01, 1.2D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770886 2 S py 180 1.376529 3 S py
134 -1.264009 2 S py 171 -1.260533 3 S py
152 1.029300 2 S dxy 55 0.774683 1 Zn dxy
189 -0.677862 3 S dxy 177 -0.487537 3 S py
28 0.482744 1 Zn py 16 -0.465219 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796634D-01
MO Center= -4.6D-01, 1.6D-01, 4.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.190699 1 Zn s 169 -9.691098 3 S s
125 4.893794 2 S s 24 4.835541 1 Zn px
132 -3.931752 2 S s 170 3.927990 3 S px
57 -2.592538 1 Zn dyy 59 -2.589287 1 Zn dzz
124 -1.660863 2 S s 133 -1.574666 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025009D-01
MO Center= 5.0D-01, 1.6D-01, 1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.352981 1 Zn px 132 9.016970 2 S s
7 -8.270849 1 Zn s 162 -6.232421 3 S s
125 5.057836 2 S s 133 3.211569 2 S px
169 -2.200214 3 S s 161 1.958655 3 S s
188 1.600092 3 S dxx 57 1.314794 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679829D-01
MO Center= 3.5D-01, 1.6D-01, -9.9D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684814 1 Zn dxz 181 -1.784853 3 S pz
144 1.515180 2 S pz 50 -1.230188 1 Zn dxz
190 1.082422 3 S dxz 153 0.839362 2 S dxz
172 0.597321 3 S pz 32 0.564229 1 Zn dxz
135 -0.453844 2 S pz 38 -0.335442 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711844D-01
MO Center= 5.5D-01, 1.5D-01, 3.9D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624271 1 Zn dxy 180 -1.804442 3 S py
143 1.433444 2 S py 49 -1.250151 1 Zn dxy
189 1.148061 3 S dxy 152 0.746666 2 S dxy
171 0.616080 3 S py 31 0.577271 1 Zn dxy
134 -0.411321 2 S py 37 -0.336562 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.901007D-01
MO Center= -1.5D-01, 1.6D-01, 8.0D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.504203 1 Zn dxx 4 2.559299 1 Zn s
5 2.405412 1 Zn s 169 -2.128696 3 S s
132 -1.789277 2 S s 57 1.670573 1 Zn dyy
59 1.648417 1 Zn dzz 133 -1.258462 2 S px
170 1.237425 3 S px 162 -0.999022 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019516D-01
MO Center= 1.6D-02, 1.6D-01, 4.9D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709823 1 Zn dyz 58 -1.548057 1 Zn dyz
34 -1.363287 1 Zn dyz 40 0.659048 1 Zn dyz
109 0.275760 1 Zn gxxyz 116 0.275373 1 Zn gyyyz
118 0.275000 1 Zn gyzzz 46 -0.218604 1 Zn dyz
103 0.025126 1 Zn gyzzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.250186D-01
MO Center= 1.5D+00, 1.5D-01, 8.2D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638157 3 S s 160 -0.328555 3 S s
162 0.275964 3 S s 30 0.225904 1 Zn dxx
159 -0.202845 3 S s 124 0.192838 2 S s
35 -0.105457 1 Zn dzz 33 -0.104380 1 Zn dyy
123 -0.101404 2 S s 125 0.098790 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951743D-01
MO Center= -1.5D+00, 1.6D-01, 3.8D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632121 2 S s 123 -0.326906 2 S s
125 0.281967 2 S s 161 -0.252735 3 S s
122 -0.208591 2 S s 160 0.127658 3 S s
30 0.124304 1 Zn dxx 121 0.095912 2 S s
162 -0.089959 3 S s 159 0.079353 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703202D-01
MO Center= 2.4D-02, 1.6D-01, 5.2D-03, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631723 1 Zn dxy 49 0.226219 1 Zn dxy
177 0.043114 3 S py 43 0.033911 1 Zn dxy
140 -0.025695 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684938D-01
MO Center= 1.6D-02, 1.6D-01, 5.3D-03, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.868989 1 Zn dyy 35 -0.782445 1 Zn dzz
51 0.109371 1 Zn dyy 53 -0.095387 1 Zn dzz
30 -0.082014 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684383D-01
MO Center= 1.7D-02, 1.6D-01, 5.3D-03, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658615 1 Zn dyz 52 0.205657 1 Zn dyz
46 0.035561 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665263D-01
MO Center= 1.7D-02, 1.6D-01, 5.4D-03, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632933 1 Zn dxz 50 0.226950 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033178 3 S pz
141 -0.030392 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620926D-01
MO Center= -1.0D-02, 1.6D-01, 4.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875883 1 Zn dxx 35 -0.533347 1 Zn dzz
33 -0.379224 1 Zn dyy 124 -0.176216 2 S s
161 -0.163025 3 S s 48 0.105989 1 Zn dxx
123 0.086189 2 S s 53 -0.082398 1 Zn dzz
160 0.077823 3 S s 176 -0.065609 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738974D-01
MO Center= -3.1D-01, 1.6D-01, 1.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356565 1 Zn s 139 -0.321725 2 S px
176 0.262065 3 S px 3 0.176613 1 Zn s
125 0.170690 2 S s 136 -0.169968 2 S px
35 -0.158904 1 Zn dzz 162 0.157105 3 S s
33 -0.151758 1 Zn dyy 173 0.135227 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294951D-01
MO Center= 2.7D-01, 1.6D-01, 5.8D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418537 3 S px 139 0.366429 2 S px
173 0.209264 3 S px 136 0.190285 2 S px
142 0.152853 2 S px 179 0.149195 3 S px
166 -0.144664 3 S px 15 -0.129547 1 Zn px
162 0.130137 3 S s 129 -0.129190 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269770D-01
MO Center= 2.0D+00, 1.5D-01, 3.2D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616233 3 S py 174 0.296494 3 S py
180 0.262519 3 S py 167 -0.203057 3 S py
31 -0.186321 1 Zn dxy 164 -0.106845 3 S py
171 -0.079782 3 S py 189 -0.058825 3 S dxy
16 0.051405 1 Zn py 19 0.046274 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669137D-01
MO Center= 5.1D-01, 1.6D-01, 8.7D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452080 3 S pz 141 0.337931 2 S pz
181 0.242378 3 S pz 175 0.218086 3 S pz
144 0.198154 2 S pz 138 0.164459 2 S pz
168 -0.150786 3 S pz 131 -0.113671 2 S pz
17 0.095811 1 Zn pz 20 0.084883 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248478D-01
MO Center= -5.4D-01, 1.6D-01, 2.1D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466507 2 S pz 178 -0.369486 3 S pz
32 0.256777 1 Zn dxz 144 0.255589 2 S pz
138 0.227872 2 S pz 181 -0.184057 3 S pz
175 -0.179110 3 S pz 131 -0.156314 2 S pz
168 0.122906 3 S pz 128 -0.082916 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099616D-01
MO Center= -2.0D+00, 1.7D-01, 3.8D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563797 2 S py 143 0.334583 2 S py
137 0.274031 2 S py 130 -0.189680 2 S py
31 0.185412 1 Zn dxy 127 -0.100702 2 S py
134 -0.085186 2 S py 16 0.069050 1 Zn py
177 -0.067207 3 S py 19 0.060613 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593603D-01
MO Center= -4.3D-02, 1.6D-01, 1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484362 1 Zn s 7 -0.363441 1 Zn s
139 0.325963 2 S px 176 -0.320471 3 S px
30 -0.290674 1 Zn dxx 142 0.240251 2 S px
124 0.214017 2 S s 179 -0.206951 3 S px
161 0.203293 3 S s 136 0.157902 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115983D-01
MO Center= -4.2D-02, 1.6D-01, 5.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587117 1 Zn py 16 0.397326 1 Zn py
19 0.332842 1 Zn py 140 -0.212667 2 S py
143 -0.206621 2 S py 177 -0.186905 3 S py
180 -0.163466 3 S py 189 -0.145525 3 S dxy
152 0.126868 2 S dxy 137 -0.099836 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055798D-01
MO Center= -3.2D-02, 1.6D-01, -3.1D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601116 1 Zn pz 17 0.392491 1 Zn pz
20 0.329112 1 Zn pz 144 -0.212704 2 S pz
141 -0.208941 2 S pz 178 -0.207794 3 S pz
181 -0.188440 3 S pz 153 0.133879 2 S dxz
190 -0.122446 3 S dxz 138 -0.098358 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264780D-01
MO Center= -8.7D-01, 1.6D-01, 4.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096953 2 S s 7 -0.977511 1 Zn s
8 0.889436 1 Zn s 4 0.605463 1 Zn s
169 0.563475 3 S s 133 0.348746 2 S px
142 0.291928 2 S px 5 0.236144 1 Zn s
179 -0.237069 3 S px 170 -0.230296 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164379D-01
MO Center= 5.0D-01, 1.6D-01, 4.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572349 1 Zn px 169 0.565729 3 S s
162 -0.347275 3 S s 125 0.270519 2 S s
132 -0.255922 2 S s 8 0.246488 1 Zn s
161 -0.244459 3 S s 24 0.237013 1 Zn px
124 0.216305 2 S s 7 -0.210665 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917904D-02
MO Center= -1.6D-01, 1.6D-01, 2.8D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828783 1 Zn py 134 0.371128 2 S py
25 -0.303128 1 Zn py 171 0.253098 3 S py
16 -0.194271 1 Zn py 19 -0.160853 1 Zn py
189 0.121823 3 S dxy 152 -0.109207 2 S dxy
140 -0.102445 2 S py 177 -0.083800 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850415D-02
MO Center= -4.4D-01, 1.6D-01, 3.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841965 1 Zn pz 135 0.421967 2 S pz
26 -0.308679 1 Zn pz 17 -0.191401 1 Zn pz
172 0.185937 3 S pz 20 -0.158661 1 Zn pz
153 -0.118315 2 S dxz 141 -0.106157 2 S pz
190 0.095819 3 S dxz 178 -0.072299 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.145618D-02
MO Center= -9.7D-01, 1.6D-01, -1.9D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.589844 2 S px 132 0.958990 2 S s
169 -0.917363 3 S s 24 0.751941 1 Zn px
170 -0.609359 3 S px 179 0.443915 3 S px
7 0.404154 1 Zn s 8 -0.380980 1 Zn s
59 -0.372964 1 Zn dzz 57 -0.348295 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.812931D-02
MO Center= 5.6D-02, 1.6D-01, -3.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216347 2 S py 171 -1.096375 3 S py
143 -0.375235 2 S py 180 0.283564 3 S py
55 0.199431 1 Zn dxy 140 -0.156785 2 S py
177 0.144580 3 S py 189 -0.102206 3 S dxy
137 -0.088089 2 S py 174 0.081844 3 S py
Vector 42 Occ=0.000000D+00 E=-5.607897D-02
MO Center= 1.1D-01, 1.6D-01, 2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.298439 2 S pz 172 -1.037527 3 S pz
144 -0.397542 2 S pz 132 0.348532 2 S s
169 -0.338614 3 S s 181 0.321054 3 S pz
24 0.291433 1 Zn px 29 -0.219869 1 Zn pz
56 0.185010 1 Zn dxz 170 0.166391 3 S px
Vector 43 Occ=0.000000D+00 E=-5.506955D-02
MO Center= 1.1D+00, 1.5D-01, -3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.316302 2 S s 169 -5.169554 3 S s
24 4.394287 1 Zn px 170 2.486311 3 S px
133 2.101393 2 S px 142 0.639795 2 S px
27 0.498821 1 Zn px 179 0.423381 3 S px
15 0.364767 1 Zn px 59 0.208506 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984856D-02
MO Center= 5.1D-02, 1.6D-01, 3.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697250 1 Zn dyz 192 0.260765 3 S dyz
155 0.216203 2 S dyz 52 -0.164278 1 Zn dyz
40 -0.146306 1 Zn dyz 34 -0.121623 1 Zn dyz
186 0.066105 3 S dyz 149 0.054408 2 S dyz
116 -0.053986 1 Zn gyyyz 118 -0.054018 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947652D-02
MO Center= 5.2D-02, 1.6D-01, 7.4D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.175142 2 S s 59 -0.985857 1 Zn dzz
7 0.913742 1 Zn s 24 0.696403 1 Zn px
8 -0.681709 1 Zn s 57 0.658992 1 Zn dyy
169 -0.601982 3 S s 170 0.518581 3 S px
54 -0.295489 1 Zn dxx 133 0.235624 2 S px
Vector 46 Occ=0.000000D+00 E=-3.315460D-02
MO Center= -3.8D-01, 1.6D-01, 1.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129701 1 Zn s 8 -3.532177 1 Zn s
54 -1.616882 1 Zn dxx 132 1.594313 2 S s
169 1.421385 3 S s 57 -1.249166 1 Zn dyy
59 -0.915330 1 Zn dzz 142 0.794602 2 S px
179 -0.728052 3 S px 133 -0.565179 2 S px
Vector 47 Occ=0.000000D+00 E=-1.945189D-02
MO Center= 7.4D-02, 1.6D-01, 7.9D-03, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.829832 3 S py 134 1.783303 2 S py
28 -1.641909 1 Zn py 25 -0.557659 1 Zn py
180 -0.497672 3 S py 143 -0.493839 2 S py
189 0.126877 3 S dxy 177 -0.116961 3 S py
152 -0.115714 2 S dxy 140 -0.113457 2 S py
Vector 48 Occ=0.000000D+00 E=-1.900008D-02
MO Center= 3.7D-01, 1.6D-01, 9.1D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366537 1 Zn px 169 -2.355029 3 S s
132 2.036825 2 S s 125 -0.985591 2 S s
162 0.787314 3 S s 170 -0.612688 3 S px
7 -0.521168 1 Zn s 133 -0.392055 2 S px
8 0.363049 1 Zn s 179 0.265152 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794237D-02
MO Center= 2.6D-01, 1.6D-01, -1.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979119 3 S pz 135 1.692917 2 S pz
29 -1.634024 1 Zn pz 181 -0.618805 3 S pz
26 -0.556787 1 Zn pz 144 -0.438005 2 S pz
178 -0.122479 3 S pz 153 -0.120509 2 S dxz
190 0.107122 3 S dxz 141 -0.102605 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.246757D-04
MO Center= 3.6D-02, 1.6D-01, 4.2D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317452 1 Zn dxy 180 -0.866193 3 S py
143 0.853183 2 S py 189 -0.425995 3 S dxy
152 -0.367442 2 S dxy 171 0.338348 3 S py
134 -0.290028 2 S py 31 -0.201887 1 Zn dxy
183 -0.145243 3 S dxy 146 -0.129420 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.878722D-03
MO Center= 3.0D-02, 1.6D-01, 2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367225 1 Zn dxz 181 -0.888554 3 S pz
144 0.879748 2 S pz 153 -0.396563 2 S dxz
135 -0.379260 2 S pz 190 -0.364921 3 S dxz
172 0.245089 3 S pz 32 -0.195681 1 Zn dxz
169 -0.179193 3 S s 24 0.156095 1 Zn px
Vector 52 Occ=0.000000D+00 E= 3.193821D-02
MO Center= -1.9D-01, 1.6D-01, 3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.538855 1 Zn s 169 -9.316346 3 S s
132 -7.788443 2 S s 133 -3.972406 2 S px
170 3.785644 3 S px 8 -1.730365 1 Zn s
59 -1.021639 1 Zn dzz 57 -0.998176 1 Zn dyy
179 0.645658 3 S px 24 0.544241 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.853339D-02
MO Center= 3.4D-01, 1.6D-01, -7.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.102542 2 S s 24 5.899930 1 Zn px
169 -4.590198 3 S s 7 -3.310288 1 Zn s
142 1.909336 2 S px 179 1.798949 3 S px
27 1.500594 1 Zn px 162 -1.042512 3 S s
125 1.026099 2 S s 15 1.011049 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.639625D-02
MO Center= 4.7D-02, 1.5D-01, 3.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679771 1 Zn py 16 -0.906782 1 Zn py
19 -0.739120 1 Zn py 134 -0.702837 2 S py
171 -0.698761 3 S py 28 -0.625437 1 Zn py
13 -0.303399 1 Zn py 88 0.276553 1 Zn fyzz
86 0.274438 1 Zn fyyy 81 0.233403 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.843757D-02
MO Center= 3.1D-02, 1.6D-01, -2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680456 1 Zn pz 17 -0.912767 1 Zn pz
20 -0.744077 1 Zn pz 172 -0.721946 3 S pz
135 -0.690817 2 S pz 29 -0.620324 1 Zn pz
14 -0.304962 1 Zn pz 7 -0.284390 1 Zn s
89 0.277280 1 Zn fzzz 87 0.275162 1 Zn fyyz
Vector 56 Occ=0.000000D+00 E= 8.753080D-02
MO Center= -7.1D-01, 1.6D-01, -1.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.239311 1 Zn px 169 -15.851047 3 S s
132 14.417396 2 S s 133 5.395244 2 S px
170 5.264991 3 S px 7 2.383549 1 Zn s
18 -0.971961 1 Zn px 179 0.758578 3 S px
27 0.733531 1 Zn px 162 -0.727808 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758763D-02
MO Center= 7.8D-01, 1.5D-01, -3.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.678720 3 S s 7 3.659928 1 Zn s
24 -3.281558 1 Zn px 170 -2.725689 3 S px
162 -2.631608 3 S s 125 -2.595178 2 S s
59 -2.532939 1 Zn dzz 132 -2.528880 2 S s
57 -2.479119 1 Zn dyy 142 -2.310851 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679776D-01
MO Center= 5.7D-01, 1.5D-01, -1.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323077 3 S py 171 -1.899307 3 S py
143 -1.755100 2 S py 134 1.278620 2 S py
177 -0.711135 3 S py 140 0.593999 2 S py
189 0.248695 3 S dxy 49 -0.163207 1 Zn dxy
28 0.143811 1 Zn py 174 -0.110962 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747895D-01
MO Center= -7.7D-01, 1.6D-01, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.420776 2 S pz 135 -1.951001 2 S pz
181 -1.644260 3 S pz 172 1.175557 3 S pz
141 -0.775970 2 S pz 178 0.550216 3 S pz
153 -0.231763 2 S dxz 29 0.179763 1 Zn pz
50 0.164988 1 Zn dxz 7 0.142008 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.761502D-01
MO Center= -1.6D-01, 1.6D-01, 1.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.876986 1 Zn s 54 -7.407321 1 Zn dxx
59 -3.614671 1 Zn dzz 57 -3.535864 1 Zn dyy
142 3.496384 2 S px 179 -3.076885 3 S px
8 -2.828269 1 Zn s 162 2.780336 3 S s
125 2.697783 2 S s 132 2.520491 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775110D-01
MO Center= 8.0D-01, 1.5D-01, 8.7D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291428 3 S dyz 155 -0.842135 2 S dyz
186 0.285833 3 S dyz 58 -0.206044 1 Zn dyz
149 -0.181939 2 S dyz 84 0.161472 1 Zn fxyz
52 0.025935 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795732D-01
MO Center= 5.6D-01, 1.6D-01, -1.4D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.102593 1 Zn s 54 -2.963516 1 Zn dxx
57 -1.835475 1 Zn dyy 59 -1.657880 1 Zn dzz
142 1.322730 2 S px 8 -1.219632 1 Zn s
162 0.932949 3 S s 125 0.923640 2 S s
179 -0.813775 3 S px 133 -0.698615 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933229D-01
MO Center= -5.8D-01, 1.6D-01, -2.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280342 2 S py 134 2.208598 2 S py
171 1.774112 3 S py 180 -1.626151 3 S py
28 -0.914525 1 Zn py 140 0.666100 2 S py
152 0.614863 2 S dxy 189 -0.598418 3 S dxy
177 0.449632 3 S py 25 -0.231473 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.024999D-01
MO Center= 7.2D-01, 1.5D-01, 9.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393322 3 S pz 172 2.295487 3 S pz
135 1.713173 2 S pz 144 -1.611451 2 S pz
29 -0.909953 1 Zn pz 178 0.694055 3 S pz
190 -0.582459 3 S dxz 153 0.552796 2 S dxz
141 0.462392 2 S pz 26 -0.232574 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262733D-01
MO Center= -8.6D-01, 1.6D-01, 1.7D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293905 2 S dyz 192 0.831743 3 S dyz
58 -0.724178 1 Zn dyz 149 0.289789 2 S dyz
186 0.190806 3 S dyz 52 0.071582 1 Zn dyz
40 0.052574 1 Zn dyz 84 -0.031796 1 Zn fxyz
109 0.027645 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271298D-01
MO Center= -8.3D-01, 1.6D-01, 1.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.129572 3 S s 7 -0.851416 1 Zn s
24 -0.780934 1 Zn px 156 0.645864 2 S dzz
154 -0.639392 2 S dyy 57 0.518830 1 Zn dyy
132 -0.465545 2 S s 179 -0.446537 3 S px
191 -0.420268 3 S dyy 193 0.409586 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409444D-01
MO Center= 4.4D-01, 1.6D-01, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561648 1 Zn px 169 -14.171889 3 S s
132 12.313037 2 S s 179 4.246722 3 S px
142 3.515992 2 S px 162 -1.770861 3 S s
27 1.673238 1 Zn px 170 1.531010 3 S px
133 1.339608 2 S px 125 1.032355 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621465D-01
MO Center= 5.9D-02, 1.6D-01, -5.9D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.595039 3 S py 143 1.430070 2 S py
171 -1.220773 3 S py 134 -1.151737 2 S py
189 -0.935171 3 S dxy 152 0.880057 2 S dxy
16 -0.477665 1 Zn py 28 0.449119 1 Zn py
140 -0.421517 2 S py 177 -0.412768 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745151D-01
MO Center= -1.2D-01, 1.6D-01, 1.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.468074 2 S pz 181 1.358697 3 S pz
172 -1.095620 3 S pz 135 -1.081002 2 S pz
153 0.999738 2 S dxz 190 -0.870390 3 S dxz
7 0.667512 1 Zn s 17 -0.467360 1 Zn pz
178 -0.410013 3 S pz 29 0.406613 1 Zn pz
Vector 70 Occ=0.000000D+00 E= 2.865057D-01
MO Center= -2.9D-01, 1.6D-01, -3.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.444400 1 Zn s 169 -8.627891 3 S s
132 -6.328001 2 S s 170 3.523721 3 S px
125 3.411540 2 S s 59 -2.741515 1 Zn dzz
57 -2.715487 1 Zn dyy 133 -2.464703 2 S px
24 2.006362 1 Zn px 124 -1.287688 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016009D-01
MO Center= 2.3D-01, 1.6D-01, 1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.211652 1 Zn px 132 7.539811 2 S s
162 -6.483162 3 S s 125 5.986637 2 S s
169 -4.625654 3 S s 7 -3.764938 1 Zn s
133 2.726131 2 S px 161 1.927615 3 S s
124 -1.548633 2 S s 188 1.536494 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682044D-01
MO Center= -9.8D-02, 1.6D-01, 4.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699349 1 Zn dxy 180 -1.672415 3 S py
143 1.628069 2 S py 49 -1.256797 1 Zn dxy
152 1.015448 2 S dxy 189 0.916110 3 S dxy
31 0.577286 1 Zn dxy 171 0.526485 3 S py
134 -0.519485 2 S py 37 -0.340874 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778832D-01
MO Center= 1.9D-01, 1.6D-01, -9.0D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680622 1 Zn dxz 181 -1.723770 3 S pz
144 1.532479 2 S pz 50 -1.296897 1 Zn dxz
190 1.020251 3 S dxz 153 0.901813 2 S dxz
32 0.599101 1 Zn dxz 172 0.558165 3 S pz
135 -0.464237 2 S pz 38 -0.347038 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966245D-01
MO Center= 1.7D-02, 1.6D-01, 6.6D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.781852 1 Zn dxx 4 2.594631 1 Zn s
5 2.494522 1 Zn s 169 -2.036888 3 S s
59 1.805669 1 Zn dzz 57 1.793089 1 Zn dyy
132 -1.641369 2 S s 170 1.240800 3 S px
133 -1.070288 2 S px 162 -0.905319 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002326D-01
MO Center= 1.6D-02, 1.6D-01, 4.9D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710171 1 Zn dyz 58 -1.551059 1 Zn dyz
34 -1.364294 1 Zn dyz 40 0.659601 1 Zn dyz
109 0.275797 1 Zn gxxyz 116 0.275306 1 Zn gyyyz
118 0.274987 1 Zn gyzzz 46 -0.218782 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032022 0.299270 0.010000 -0.000004 0.000005 0.000099
2 S -4.187677 0.316948 0.000000 0.000000 0.000000 0.000000
3 S 4.155655 0.279878 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 71670.4 date: Thu Mar 31 01:00:03 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2575.577854096139
One electron energy = -4088.046889931083
Coulomb energy = 1373.916703138794
Exchange-Corr. energy = -122.281989997973
Nuclear repulsion energy = 260.834322694124
Numeric. integr. density = 60.999999957285
Total iterative time = 82.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.707608D-01
MO Center= -2.0D+00, 1.7D-01, -4.5D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714335 2 S s 123 -0.361418 2 S s
125 0.277056 2 S s 122 -0.220541 2 S s
30 0.136454 1 Zn dxx 121 0.102394 2 S s
154 0.063871 2 S dyy 33 -0.061174 1 Zn dyy
35 -0.061462 1 Zn dzz 139 0.056240 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947301D-01
MO Center= 1.8D+00, 1.5D-01, -6.4D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658245 3 S s 160 -0.341207 3 S s
162 0.296663 3 S s 159 -0.214085 3 S s
30 0.209491 1 Zn dxx 33 -0.101374 1 Zn dyy
124 -0.100786 2 S s 158 0.098787 3 S s
35 -0.098106 1 Zn dzz 188 0.069261 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715689D-01
MO Center= 1.2D-02, 1.6D-01, -5.4D-03, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631381 1 Zn dxz 50 0.221751 1 Zn dxz
141 -0.042657 2 S pz 178 0.034302 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708273D-01
MO Center= 6.0D-03, 1.6D-01, -5.2D-03, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631332 1 Zn dxy 49 0.224343 1 Zn dxy
140 -0.047888 2 S py 43 0.033789 1 Zn dxy
177 0.025417 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689533D-01
MO Center= 1.9D-02, 1.6D-01, -5.3D-03, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884756 1 Zn dyy 35 -0.758524 1 Zn dzz
30 -0.120228 1 Zn dxx 51 0.111255 1 Zn dyy
53 -0.091266 1 Zn dzz 161 0.028217 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688599D-01
MO Center= 1.7D-02, 1.6D-01, -5.3D-03, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658886 1 Zn dyz 52 0.204350 1 Zn dyz
46 0.035394 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641194D-01
MO Center= 1.0D-01, 1.6D-01, -4.4D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872928 1 Zn dxx 35 -0.565852 1 Zn dzz
33 -0.339032 1 Zn dyy 161 -0.197459 3 S s
124 -0.124018 2 S s 48 0.103823 1 Zn dxx
160 0.096377 3 S s 53 -0.084956 1 Zn dzz
139 0.082629 2 S px 159 0.062276 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842194D-01
MO Center= -1.2D+00, 1.6D-01, -1.4D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437624 2 S px 4 -0.337298 1 Zn s
136 0.217249 2 S px 125 -0.193375 2 S s
3 -0.164023 1 Zn s 35 0.162346 1 Zn dzz
33 0.153419 1 Zn dyy 129 -0.150955 2 S px
176 -0.144989 3 S px 162 -0.141897 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616304D-01
MO Center= -2.1D+00, 1.7D-01, -2.5D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631317 2 S py 137 0.304802 2 S py
143 0.249463 2 S py 130 -0.207472 2 S py
31 0.194436 1 Zn dxy 127 -0.109011 2 S py
134 -0.076909 2 S py 152 0.056019 2 S dxy
16 0.036987 1 Zn py 19 0.033704 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461416D-01
MO Center= -2.1D+00, 1.7D-01, -1.0D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620485 2 S pz 138 0.301326 2 S pz
144 0.259744 2 S pz 131 -0.204761 2 S pz
32 0.169473 1 Zn dxz 128 -0.107765 2 S pz
135 -0.079255 2 S pz 178 0.060602 3 S pz
153 0.053908 2 S dxz 181 0.042905 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.310056D-01
MO Center= 1.1D+00, 1.5D-01, -9.8D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454184 3 S px 139 0.288778 2 S px
173 0.234926 3 S px 179 0.171718 3 S px
166 -0.161497 3 S px 162 0.143725 3 S s
4 0.141951 1 Zn s 136 0.141270 2 S px
161 0.132467 3 S s 15 -0.116265 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900587D-01
MO Center= 2.0D+00, 1.5D-01, -4.4D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595671 3 S pz 175 0.291745 3 S pz
181 0.285723 3 S pz 32 -0.204522 1 Zn dxz
168 -0.198786 3 S pz 165 -0.105006 3 S pz
141 -0.083463 2 S pz 172 -0.079313 3 S pz
17 0.051717 1 Zn pz 190 -0.048457 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926705D-01
MO Center= 2.0D+00, 1.5D-01, -4.6D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556170 3 S py 180 0.331249 3 S py
174 0.268435 3 S py 167 -0.187039 3 S py
31 -0.178022 1 Zn dxy 164 -0.099200 3 S py
16 0.083321 1 Zn py 171 -0.083181 3 S py
19 0.073101 1 Zn py 140 -0.050930 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626918D-01
MO Center= -5.3D-02, 1.6D-01, -1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474378 1 Zn s 139 0.322880 2 S px
176 -0.322944 3 S px 7 -0.320193 1 Zn s
30 -0.279263 1 Zn dxx 124 0.227845 2 S s
142 0.227210 2 S px 179 -0.207329 3 S px
161 0.192304 3 S s 173 -0.157975 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108368D-01
MO Center= -2.3D-02, 1.6D-01, 3.1D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585965 1 Zn pz 17 0.392195 1 Zn pz
20 0.329375 1 Zn pz 178 -0.191842 3 S pz
141 -0.178349 2 S pz 144 -0.162259 2 S pz
181 -0.161557 3 S pz 153 0.160581 2 S dxz
190 -0.130412 3 S dxz 175 -0.091166 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106439D-01
MO Center= 9.7D-03, 1.6D-01, -4.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587523 1 Zn py 16 0.391328 1 Zn py
19 0.327765 1 Zn py 177 -0.221573 3 S py
180 -0.193283 3 S py 140 -0.177509 2 S py
152 0.169513 2 S dxy 143 -0.167130 2 S py
189 -0.112672 3 S dxy 174 -0.103466 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293535D-01
MO Center= -1.4D+00, 1.6D-01, -4.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.396998 2 S s 7 -1.084153 1 Zn s
8 0.799319 1 Zn s 4 0.599547 1 Zn s
133 0.411312 2 S px 169 0.379406 3 S s
142 0.347170 2 S px 5 0.252396 1 Zn s
24 0.220540 1 Zn px 124 -0.213031 2 S s
Vector 37 Occ=0.000000D+00 E=-1.170012D-01
MO Center= 9.0D-01, 1.5D-01, -4.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545817 1 Zn px 169 0.500002 3 S s
8 0.405038 1 Zn s 162 -0.370137 3 S s
24 0.323554 1 Zn px 7 -0.274121 1 Zn s
161 -0.230357 3 S s 4 0.222569 1 Zn s
125 0.222082 2 S s 124 0.217283 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021322D-02
MO Center= -8.2D-01, 1.6D-01, -2.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785659 1 Zn py 134 0.514791 2 S py
25 -0.319649 1 Zn py 16 -0.188258 1 Zn py
152 -0.165955 2 S dxy 19 -0.155737 1 Zn py
171 0.150374 3 S py 140 -0.121310 2 S py
55 0.103033 1 Zn dxy 189 0.083249 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.964921D-02
MO Center= -6.2D-01, 1.6D-01, -3.2D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804386 1 Zn pz 135 0.474780 2 S pz
26 -0.339431 1 Zn pz 17 -0.186457 1 Zn pz
172 0.186146 3 S pz 20 -0.154422 1 Zn pz
153 -0.150851 2 S dxz 141 -0.114609 2 S pz
190 0.098624 3 S dxz 178 -0.071520 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.241068D-02
MO Center= -1.3D+00, 1.6D-01, 1.9D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.674811 2 S px 132 1.464981 2 S s
169 -1.351959 3 S s 24 1.167812 1 Zn px
7 0.567384 1 Zn s 8 -0.513635 1 Zn s
179 0.488492 3 S px 59 -0.402602 1 Zn dzz
170 -0.390446 3 S px 57 -0.345364 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935859D-02
MO Center= 2.4D-01, 1.6D-01, -8.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230343 2 S pz 172 -1.006314 3 S pz
144 -0.307507 2 S pz 181 0.285607 3 S pz
29 -0.266372 1 Zn pz 56 0.194519 1 Zn dxz
141 -0.149946 2 S pz 178 0.144339 3 S pz
132 -0.112208 2 S s 169 0.101831 3 S s
Vector 42 Occ=0.000000D+00 E=-5.849866D-02
MO Center= 2.5D-01, 1.6D-01, -3.3D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274678 2 S py 171 -0.937509 3 S py
28 -0.381271 1 Zn py 143 -0.302994 2 S py
180 0.298307 3 S py 55 0.200648 1 Zn dxy
140 -0.149096 2 S py 177 0.147965 3 S py
152 -0.103118 2 S dxy 137 -0.086901 2 S py
Vector 43 Occ=0.000000D+00 E=-5.648701D-02
MO Center= 1.5D+00, 1.5D-01, 1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.284633 2 S s 169 -4.805204 3 S s
24 4.197821 1 Zn px 170 2.530759 3 S px
133 1.767510 2 S px 142 0.798522 2 S px
27 0.557764 1 Zn px 8 -0.396045 1 Zn s
15 0.370534 1 Zn px 125 0.304713 2 S s
Vector 44 Occ=0.000000D+00 E=-4.261236D-02
MO Center= -1.1D-01, 1.6D-01, -3.5D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663953 1 Zn dyz 155 0.363849 2 S dyz
192 0.203377 3 S dyz 52 -0.166799 1 Zn dyz
40 -0.145951 1 Zn dyz 34 -0.115979 1 Zn dyz
149 0.088281 2 S dyz 116 -0.053949 1 Zn gyyyz
118 -0.053995 1 Zn gyzzz 186 0.053661 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208595D-02
MO Center= -1.3D-01, 1.6D-01, -2.9D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854436 1 Zn dyy 59 -0.799202 1 Zn dzz
132 -0.746808 2 S s 169 0.538207 3 S s
24 -0.485254 1 Zn px 133 -0.310269 2 S px
170 -0.255410 3 S px 156 -0.186584 2 S dzz
154 0.175442 2 S dyy 27 -0.101509 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475162D-02
MO Center= -6.3D-01, 1.6D-01, -2.7D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.403793 1 Zn s 8 -3.547273 1 Zn s
169 1.850017 3 S s 54 -1.608447 1 Zn dxx
59 -1.144436 1 Zn dzz 57 -1.120828 1 Zn dyy
133 -0.976486 2 S px 132 0.922171 2 S s
142 0.735490 2 S px 179 -0.724254 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138088D-02
MO Center= 6.0D-01, 1.6D-01, -2.1D-02, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.398270 3 S s 27 2.326530 1 Zn px
132 2.109357 2 S s 7 -1.260743 1 Zn s
125 -1.037953 2 S s 162 0.716145 3 S s
170 -0.687378 3 S px 8 0.669017 1 Zn s
54 0.434685 1 Zn dxx 179 0.355701 3 S px
Vector 48 Occ=0.000000D+00 E=-2.002565D-02
MO Center= 2.4D-01, 1.6D-01, 3.5D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961037 3 S pz 29 -1.630043 1 Zn pz
135 1.557589 2 S pz 181 -0.641907 3 S pz
26 -0.515346 1 Zn pz 144 -0.305535 2 S pz
56 0.205858 1 Zn dxz 153 -0.165682 2 S dxz
178 -0.126720 3 S pz 141 -0.096705 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894596D-02
MO Center= 3.7D-01, 1.5D-01, -7.5D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054826 3 S py 28 -1.610358 1 Zn py
134 1.449459 2 S py 180 -0.740967 3 S py
25 -0.501879 1 Zn py 55 0.278820 1 Zn dxy
143 -0.237028 2 S py 152 -0.185701 2 S dxy
177 -0.143139 3 S py 174 -0.092521 3 S py
Vector 50 Occ=0.000000D+00 E=-1.938562D-03
MO Center= 6.0D-02, 1.6D-01, -4.0D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.260143 1 Zn dxy 143 0.850100 2 S py
180 -0.797035 3 S py 134 -0.586572 2 S py
152 -0.481033 2 S dxy 189 -0.323835 3 S dxy
25 0.260509 1 Zn py 31 -0.196407 1 Zn dxy
28 0.175538 1 Zn py 146 -0.154585 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.624502D-03
MO Center= 4.3D-02, 1.6D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267314 1 Zn dxz 144 0.846632 2 S pz
181 -0.814702 3 S pz 135 -0.489749 2 S pz
153 -0.456948 2 S dxz 190 -0.368445 3 S dxz
32 -0.195686 1 Zn dxz 147 -0.149453 2 S dxz
29 0.136770 1 Zn pz 169 0.135038 3 S s
Vector 52 Occ=0.000000D+00 E= 3.163497D-02
MO Center= -8.6D-02, 1.6D-01, -3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.408845 1 Zn s 169 -9.891170 3 S s
132 -7.170368 2 S s 170 3.923759 3 S px
133 -3.794848 2 S px 8 -1.683275 1 Zn s
24 1.065571 1 Zn px 57 -1.007713 1 Zn dyy
59 -0.988302 1 Zn dzz 179 0.686436 3 S px
Vector 53 Occ=0.000000D+00 E= 3.517452D-02
MO Center= 3.0D-01, 1.6D-01, 8.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.326774 2 S s 24 5.118009 1 Zn px
7 -4.055401 1 Zn s 169 -3.875534 3 S s
142 1.871780 2 S px 179 1.699965 3 S px
27 1.463412 1 Zn px 125 1.094694 2 S s
170 -1.064217 3 S px 15 0.987891 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674660D-02
MO Center= 1.6D-02, 1.5D-01, -3.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677912 1 Zn py 16 -0.911380 1 Zn py
171 -0.753840 3 S py 19 -0.742715 1 Zn py
134 -0.665507 2 S py 28 -0.614486 1 Zn py
13 -0.304387 1 Zn py 88 0.278235 1 Zn fyzz
86 0.275599 1 Zn fyyy 81 0.236054 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.821366D-02
MO Center= 2.4D-02, 1.6D-01, 2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684594 1 Zn pz 17 -0.910027 1 Zn pz
20 -0.741616 1 Zn pz 172 -0.741544 3 S pz
135 -0.689284 2 S pz 29 -0.603852 1 Zn pz
14 -0.304236 1 Zn pz 7 0.290804 1 Zn s
89 0.278243 1 Zn fzzz 87 0.275674 1 Zn fyyz
Vector 56 Occ=0.000000D+00 E= 8.412169D-02
MO Center= -1.7D+00, 1.7D-01, 6.9D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.281887 1 Zn px 132 14.270394 2 S s
169 -14.283176 3 S s 133 5.593264 2 S px
170 4.267921 3 S px 7 2.175336 1 Zn s
162 -1.328865 3 S s 179 1.243606 3 S px
59 -1.036299 1 Zn dzz 57 -1.001275 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.863481D-02
MO Center= 1.8D+00, 1.5D-01, 3.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.979822 3 S s 24 6.793121 1 Zn px
132 5.719446 2 S s 170 3.890654 3 S px
7 -2.997915 1 Zn s 162 2.446288 3 S s
125 2.350173 2 S s 57 2.280200 1 Zn dyy
59 2.283805 1 Zn dzz 142 2.104167 2 S px
Vector 58 Occ=0.000000D+00 E= 1.343063D-01
MO Center= -1.6D+00, 1.7D-01, 6.0D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451742 2 S dyz 58 -0.495780 1 Zn dyz
192 -0.439040 3 S dyz 149 0.332725 2 S dyz
84 -0.126810 1 Zn fxyz 186 -0.093459 3 S dyz
52 0.039700 1 Zn dyz 40 0.036345 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.349127D-01
MO Center= -1.7D+00, 1.7D-01, 1.1D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744905 2 S dyy 156 -0.708219 2 S dzz
7 0.539838 1 Zn s 57 -0.418024 1 Zn dyy
142 -0.255023 2 S px 169 -0.244474 3 S s
162 -0.234331 3 S s 193 0.228079 3 S dzz
179 0.220530 3 S px 4 -0.201154 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587714D-01
MO Center= -1.8D+00, 1.6D-01, -1.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758326 2 S py 134 -2.449905 2 S py
140 -0.815870 2 S py 180 -0.811638 3 S py
28 0.482523 1 Zn py 171 0.394914 3 S py
152 -0.391127 2 S dxy 177 0.332636 3 S py
49 0.147855 1 Zn dxy 25 0.132251 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619225D-01
MO Center= -1.4D+00, 1.6D-01, 8.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.640675 2 S pz 135 -2.268705 2 S pz
181 -1.201924 3 S pz 141 -0.791414 2 S pz
172 0.758794 3 S pz 178 0.421441 3 S pz
29 0.356194 1 Zn pz 153 -0.332887 2 S dxz
50 0.149482 1 Zn dxz 138 -0.124683 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755323D-01
MO Center= -4.4D-01, 1.6D-01, 1.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.616018 1 Zn s 54 -7.933512 1 Zn dxx
57 -3.917909 1 Zn dyy 59 -3.902388 1 Zn dzz
142 3.704032 2 S px 179 -3.157502 3 S px
8 -3.042859 1 Zn s 162 3.045871 3 S s
125 2.575105 2 S s 132 2.388895 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924415D-01
MO Center= 1.3D+00, 1.5D-01, -1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575549 3 S pz 172 2.408618 3 S pz
135 1.282751 2 S pz 144 -1.012260 2 S pz
29 -0.852344 1 Zn pz 178 0.729871 3 S pz
190 -0.634323 3 S dxz 153 0.593780 2 S dxz
141 0.275577 2 S pz 56 0.219112 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988941D-01
MO Center= 1.6D+00, 1.5D-01, 5.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730332 3 S py 171 -2.443610 3 S py
134 -0.936136 2 S py 177 -0.797567 3 S py
28 0.779760 1 Zn py 189 0.616237 3 S dxy
152 -0.589594 2 S dxy 143 0.574324 2 S py
55 -0.370733 1 Zn dxy 25 0.183154 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234228D-01
MO Center= 1.7D+00, 1.5D-01, -1.9D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483476 3 S dyz 58 -0.664719 1 Zn dyz
155 0.409469 2 S dyz 186 0.328652 3 S dyz
149 0.101294 2 S dyz 84 0.092692 1 Zn fxyz
52 0.071538 1 Zn dyz 40 0.049247 1 Zn dyz
109 0.025736 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274155D-01
MO Center= 1.8D+00, 1.5D-01, -1.9D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.223000 3 S s 7 -0.939768 1 Zn s
24 -0.939269 1 Zn px 193 -0.755699 3 S dzz
191 0.723099 3 S dyy 132 -0.644957 2 S s
59 0.564714 1 Zn dzz 179 -0.509326 3 S px
142 -0.309972 2 S px 156 -0.195836 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400635D-01
MO Center= 4.3D-01, 1.6D-01, -1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.585679 1 Zn px 169 -14.290023 3 S s
132 12.262726 2 S s 179 4.266209 3 S px
142 3.502283 2 S px 162 -1.851996 3 S s
27 1.677541 1 Zn px 170 1.574304 3 S px
133 1.307424 2 S px 54 0.997880 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.572983D-01
MO Center= -1.7D-01, 1.6D-01, -3.6D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683248 2 S pz 181 1.448197 3 S pz
172 -1.255741 3 S pz 135 -1.247631 2 S pz
153 0.987556 2 S dxz 190 -0.763985 3 S dxz
56 0.484191 1 Zn dxz 17 -0.479438 1 Zn pz
29 0.475105 1 Zn pz 178 -0.455912 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574875D-01
MO Center= -2.5D-01, 1.6D-01, -1.2D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770886 2 S py 180 1.376528 3 S py
134 -1.264008 2 S py 171 -1.260533 3 S py
152 1.029299 2 S dxy 55 0.774683 1 Zn dxy
189 -0.677862 3 S dxy 177 -0.487537 3 S py
28 0.482744 1 Zn py 16 -0.465219 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796634D-01
MO Center= -4.6D-01, 1.6D-01, -4.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.190699 1 Zn s 169 -9.691099 3 S s
125 4.893794 2 S s 24 4.835542 1 Zn px
132 -3.931751 2 S s 170 3.927990 3 S px
57 -2.592538 1 Zn dyy 59 -2.589287 1 Zn dzz
124 -1.660863 2 S s 133 -1.574666 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025009D-01
MO Center= 5.0D-01, 1.6D-01, -1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.352981 1 Zn px 132 9.016970 2 S s
7 -8.270849 1 Zn s 162 -6.232421 3 S s
125 5.057836 2 S s 133 3.211569 2 S px
169 -2.200214 3 S s 161 1.958654 3 S s
188 1.600092 3 S dxx 57 1.314794 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679829D-01
MO Center= 3.5D-01, 1.6D-01, 9.9D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684814 1 Zn dxz 181 -1.784853 3 S pz
144 1.515180 2 S pz 50 -1.230188 1 Zn dxz
190 1.082422 3 S dxz 153 0.839363 2 S dxz
172 0.597321 3 S pz 32 0.564229 1 Zn dxz
135 -0.453844 2 S pz 38 -0.335442 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711844D-01
MO Center= 5.5D-01, 1.5D-01, -3.9D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624271 1 Zn dxy 180 -1.804443 3 S py
143 1.433444 2 S py 49 -1.250151 1 Zn dxy
189 1.148061 3 S dxy 152 0.746666 2 S dxy
171 0.616080 3 S py 31 0.577271 1 Zn dxy
134 -0.411321 2 S py 37 -0.336562 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.901007D-01
MO Center= -1.5D-01, 1.6D-01, -8.0D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.504203 1 Zn dxx 4 2.559299 1 Zn s
5 2.405412 1 Zn s 169 -2.128696 3 S s
132 -1.789277 2 S s 57 1.670573 1 Zn dyy
59 1.648417 1 Zn dzz 133 -1.258462 2 S px
170 1.237425 3 S px 162 -0.999022 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019516D-01
MO Center= 1.6D-02, 1.6D-01, -4.9D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709822 1 Zn dyz 58 -1.548057 1 Zn dyz
34 -1.363287 1 Zn dyz 40 0.659047 1 Zn dyz
109 0.275760 1 Zn gxxyz 116 0.275373 1 Zn gyyyz
118 0.275000 1 Zn gyzzz 46 -0.218604 1 Zn dyz
103 0.025126 1 Zn gyzzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.250186D-01
MO Center= 1.5D+00, 1.5D-01, -8.2D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638157 3 S s 160 -0.328555 3 S s
162 0.275964 3 S s 30 0.225904 1 Zn dxx
159 -0.202845 3 S s 124 0.192838 2 S s
35 -0.105457 1 Zn dzz 33 -0.104380 1 Zn dyy
123 -0.101404 2 S s 125 0.098790 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951743D-01
MO Center= -1.5D+00, 1.6D-01, -3.8D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632121 2 S s 123 -0.326906 2 S s
125 0.281967 2 S s 161 -0.252735 3 S s
122 -0.208591 2 S s 160 0.127658 3 S s
30 0.124304 1 Zn dxx 121 0.095912 2 S s
162 -0.089959 3 S s 159 0.079353 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703202D-01
MO Center= 2.4D-02, 1.6D-01, -5.2D-03, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631723 1 Zn dxy 49 0.226219 1 Zn dxy
177 0.043114 3 S py 43 0.033911 1 Zn dxy
140 -0.025695 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684938D-01
MO Center= 1.6D-02, 1.6D-01, -5.3D-03, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.868989 1 Zn dyy 35 -0.782445 1 Zn dzz
51 0.109371 1 Zn dyy 53 -0.095387 1 Zn dzz
30 -0.082014 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684383D-01
MO Center= 1.7D-02, 1.6D-01, -5.3D-03, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658615 1 Zn dyz 52 0.205657 1 Zn dyz
46 0.035561 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665263D-01
MO Center= 1.7D-02, 1.6D-01, -5.4D-03, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632933 1 Zn dxz 50 0.226950 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033178 3 S pz
141 -0.030392 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620926D-01
MO Center= -1.0D-02, 1.6D-01, -4.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875883 1 Zn dxx 35 -0.533347 1 Zn dzz
33 -0.379224 1 Zn dyy 124 -0.176216 2 S s
161 -0.163025 3 S s 48 0.105989 1 Zn dxx
123 0.086189 2 S s 53 -0.082398 1 Zn dzz
160 0.077823 3 S s 176 -0.065609 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738974D-01
MO Center= -3.1D-01, 1.6D-01, -1.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356565 1 Zn s 139 -0.321725 2 S px
176 0.262065 3 S px 3 0.176613 1 Zn s
125 0.170690 2 S s 136 -0.169968 2 S px
35 -0.158904 1 Zn dzz 162 0.157105 3 S s
33 -0.151758 1 Zn dyy 173 0.135227 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294951D-01
MO Center= 2.7D-01, 1.6D-01, -5.8D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418537 3 S px 139 0.366429 2 S px
173 0.209264 3 S px 136 0.190285 2 S px
142 0.152853 2 S px 179 0.149195 3 S px
166 -0.144664 3 S px 15 -0.129547 1 Zn px
162 0.130137 3 S s 129 -0.129190 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269770D-01
MO Center= 2.0D+00, 1.5D-01, -3.2D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616233 3 S py 174 0.296494 3 S py
180 0.262519 3 S py 167 -0.203057 3 S py
31 -0.186321 1 Zn dxy 164 -0.106845 3 S py
171 -0.079782 3 S py 189 -0.058825 3 S dxy
16 0.051405 1 Zn py 19 0.046274 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669137D-01
MO Center= 5.1D-01, 1.6D-01, -8.7D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452080 3 S pz 141 0.337931 2 S pz
181 0.242378 3 S pz 175 0.218086 3 S pz
144 0.198154 2 S pz 138 0.164459 2 S pz
168 -0.150786 3 S pz 131 -0.113671 2 S pz
17 0.095811 1 Zn pz 20 0.084883 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248478D-01
MO Center= -5.4D-01, 1.6D-01, -2.1D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466507 2 S pz 178 -0.369486 3 S pz
32 0.256777 1 Zn dxz 144 0.255589 2 S pz
138 0.227872 2 S pz 181 -0.184057 3 S pz
175 -0.179110 3 S pz 131 -0.156314 2 S pz
168 0.122906 3 S pz 128 -0.082916 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099616D-01
MO Center= -2.0D+00, 1.7D-01, -3.8D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563797 2 S py 143 0.334583 2 S py
137 0.274031 2 S py 130 -0.189680 2 S py
31 0.185412 1 Zn dxy 127 -0.100702 2 S py
134 -0.085186 2 S py 16 0.069050 1 Zn py
177 -0.067207 3 S py 19 0.060613 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593603D-01
MO Center= -4.3D-02, 1.6D-01, -1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484362 1 Zn s 7 -0.363441 1 Zn s
139 0.325963 2 S px 176 -0.320471 3 S px
30 -0.290674 1 Zn dxx 142 0.240251 2 S px
124 0.214017 2 S s 179 -0.206951 3 S px
161 0.203293 3 S s 136 0.157902 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115983D-01
MO Center= -4.2D-02, 1.6D-01, -5.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587117 1 Zn py 16 0.397326 1 Zn py
19 0.332842 1 Zn py 140 -0.212667 2 S py
143 -0.206621 2 S py 177 -0.186905 3 S py
180 -0.163466 3 S py 189 -0.145525 3 S dxy
152 0.126868 2 S dxy 137 -0.099836 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055798D-01
MO Center= -3.2D-02, 1.6D-01, 3.1D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601116 1 Zn pz 17 0.392491 1 Zn pz
20 0.329112 1 Zn pz 144 -0.212704 2 S pz
141 -0.208941 2 S pz 178 -0.207794 3 S pz
181 -0.188440 3 S pz 153 0.133879 2 S dxz
190 -0.122446 3 S dxz 138 -0.098358 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264780D-01
MO Center= -8.7D-01, 1.6D-01, -4.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096952 2 S s 7 -0.977511 1 Zn s
8 0.889436 1 Zn s 4 0.605463 1 Zn s
169 0.563475 3 S s 133 0.348746 2 S px
142 0.291928 2 S px 5 0.236144 1 Zn s
179 -0.237069 3 S px 170 -0.230297 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164379D-01
MO Center= 5.0D-01, 1.6D-01, -4.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572349 1 Zn px 169 0.565728 3 S s
162 -0.347275 3 S s 125 0.270519 2 S s
132 -0.255922 2 S s 8 0.246488 1 Zn s
161 -0.244459 3 S s 24 0.237014 1 Zn px
124 0.216305 2 S s 7 -0.210665 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917904D-02
MO Center= -1.6D-01, 1.6D-01, -2.8D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828784 1 Zn py 134 0.371128 2 S py
25 -0.303128 1 Zn py 171 0.253099 3 S py
16 -0.194271 1 Zn py 19 -0.160854 1 Zn py
189 0.121823 3 S dxy 152 -0.109207 2 S dxy
140 -0.102445 2 S py 177 -0.083800 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850415D-02
MO Center= -4.4D-01, 1.6D-01, -3.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841966 1 Zn pz 135 0.421967 2 S pz
26 -0.308680 1 Zn pz 17 -0.191401 1 Zn pz
172 0.185938 3 S pz 20 -0.158661 1 Zn pz
153 -0.118315 2 S dxz 141 -0.106157 2 S pz
190 0.095819 3 S dxz 178 -0.072299 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.145618D-02
MO Center= -9.7D-01, 1.6D-01, 1.9D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.589845 2 S px 132 0.958991 2 S s
169 -0.917363 3 S s 24 0.751941 1 Zn px
170 -0.609359 3 S px 179 0.443915 3 S px
7 0.404152 1 Zn s 8 -0.380980 1 Zn s
59 -0.372964 1 Zn dzz 57 -0.348295 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.812931D-02
MO Center= 5.6D-02, 1.6D-01, 3.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216349 2 S py 171 -1.096375 3 S py
143 -0.375235 2 S py 180 0.283564 3 S py
55 0.199431 1 Zn dxy 140 -0.156785 2 S py
177 0.144580 3 S py 189 -0.102206 3 S dxy
137 -0.088089 2 S py 174 0.081844 3 S py
Vector 42 Occ=0.000000D+00 E=-5.607898D-02
MO Center= 1.1D-01, 1.6D-01, -2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.298440 2 S pz 172 -1.037528 3 S pz
144 -0.397542 2 S pz 132 -0.348522 2 S s
169 0.338604 3 S s 181 0.321054 3 S pz
24 -0.291425 1 Zn px 29 -0.219868 1 Zn pz
56 0.185010 1 Zn dxz 170 -0.166386 3 S px
Vector 43 Occ=0.000000D+00 E=-5.506956D-02
MO Center= 1.1D+00, 1.5D-01, 3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.316303 2 S s 169 -5.169554 3 S s
24 4.394288 1 Zn px 170 2.486312 3 S px
133 2.101393 2 S px 142 0.639795 2 S px
27 0.498820 1 Zn px 179 0.423381 3 S px
15 0.364767 1 Zn px 59 0.208506 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984856D-02
MO Center= 5.1D-02, 1.6D-01, -3.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697250 1 Zn dyz 192 0.260765 3 S dyz
155 0.216203 2 S dyz 52 -0.164278 1 Zn dyz
40 -0.146306 1 Zn dyz 34 -0.121623 1 Zn dyz
186 0.066105 3 S dyz 149 0.054408 2 S dyz
116 -0.053986 1 Zn gyyyz 118 -0.054018 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947652D-02
MO Center= 5.2D-02, 1.6D-01, -7.4D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.175141 2 S s 59 -0.985857 1 Zn dzz
7 0.913740 1 Zn s 24 0.696403 1 Zn px
8 -0.681708 1 Zn s 57 0.658993 1 Zn dyy
169 -0.601982 3 S s 170 0.518580 3 S px
54 -0.295488 1 Zn dxx 133 0.235624 2 S px
Vector 46 Occ=0.000000D+00 E=-3.315459D-02
MO Center= -3.8D-01, 1.6D-01, -1.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129702 1 Zn s 8 -3.532177 1 Zn s
54 -1.616882 1 Zn dxx 132 1.594313 2 S s
169 1.421385 3 S s 57 -1.249166 1 Zn dyy
59 -0.915330 1 Zn dzz 142 0.794602 2 S px
179 -0.728052 3 S px 133 -0.565178 2 S px
Vector 47 Occ=0.000000D+00 E=-1.945187D-02
MO Center= 7.4D-02, 1.6D-01, -7.9D-03, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.829832 3 S py 134 1.783303 2 S py
28 -1.641909 1 Zn py 25 -0.557659 1 Zn py
180 -0.497672 3 S py 143 -0.493839 2 S py
189 0.126877 3 S dxy 177 -0.116961 3 S py
152 -0.115714 2 S dxy 140 -0.113457 2 S py
Vector 48 Occ=0.000000D+00 E=-1.900008D-02
MO Center= 3.7D-01, 1.6D-01, -9.1D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366537 1 Zn px 169 -2.355027 3 S s
132 2.036827 2 S s 125 -0.985591 2 S s
162 0.787314 3 S s 170 -0.612688 3 S px
7 -0.521168 1 Zn s 133 -0.392055 2 S px
8 0.363048 1 Zn s 179 0.265151 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794236D-02
MO Center= 2.6D-01, 1.6D-01, 1.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979119 3 S pz 135 1.692917 2 S pz
29 -1.634025 1 Zn pz 181 -0.618805 3 S pz
26 -0.556787 1 Zn pz 144 -0.438005 2 S pz
178 -0.122479 3 S pz 153 -0.120509 2 S dxz
190 0.107122 3 S dxz 141 -0.102605 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.246762D-04
MO Center= 3.6D-02, 1.6D-01, -4.2D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317452 1 Zn dxy 180 -0.866193 3 S py
143 0.853183 2 S py 189 -0.425995 3 S dxy
152 -0.367442 2 S dxy 171 0.338348 3 S py
134 -0.290028 2 S py 31 -0.201887 1 Zn dxy
183 -0.145243 3 S dxy 146 -0.129420 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.878721D-03
MO Center= 3.0D-02, 1.6D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367225 1 Zn dxz 181 -0.888554 3 S pz
144 0.879748 2 S pz 153 -0.396563 2 S dxz
135 -0.379260 2 S pz 190 -0.364921 3 S dxz
172 0.245089 3 S pz 32 -0.195681 1 Zn dxz
169 0.179195 3 S s 24 -0.156097 1 Zn px
Vector 52 Occ=0.000000D+00 E= 3.193821D-02
MO Center= -1.9D-01, 1.6D-01, -3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.538857 1 Zn s 169 -9.316345 3 S s
132 -7.788446 2 S s 133 -3.972407 2 S px
170 3.785644 3 S px 8 -1.730366 1 Zn s
59 -1.021640 1 Zn dzz 57 -0.998176 1 Zn dyy
179 0.645658 3 S px 24 0.544239 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.853339D-02
MO Center= 3.4D-01, 1.6D-01, 7.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.102538 2 S s 24 5.899927 1 Zn px
169 -4.590199 3 S s 7 -3.310281 1 Zn s
142 1.909337 2 S px 179 1.798948 3 S px
27 1.500594 1 Zn px 162 -1.042511 3 S s
125 1.026100 2 S s 15 1.011049 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.639626D-02
MO Center= 4.7D-02, 1.5D-01, -3.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679771 1 Zn py 16 -0.906782 1 Zn py
19 -0.739121 1 Zn py 134 -0.702837 2 S py
171 -0.698761 3 S py 28 -0.625437 1 Zn py
13 -0.303399 1 Zn py 88 0.276553 1 Zn fyzz
86 0.274438 1 Zn fyyy 81 0.233403 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.843757D-02
MO Center= 3.1D-02, 1.6D-01, 2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680456 1 Zn pz 17 -0.912767 1 Zn pz
20 -0.744077 1 Zn pz 172 -0.721946 3 S pz
135 -0.690817 2 S pz 29 -0.620324 1 Zn pz
14 -0.304962 1 Zn pz 7 0.284394 1 Zn s
89 0.277280 1 Zn fzzz 87 0.275162 1 Zn fyyz
Vector 56 Occ=0.000000D+00 E= 8.753080D-02
MO Center= -7.1D-01, 1.6D-01, 1.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.239310 1 Zn px 169 -15.851047 3 S s
132 14.417396 2 S s 133 5.395244 2 S px
170 5.264990 3 S px 7 2.383549 1 Zn s
18 -0.971961 1 Zn px 179 0.758579 3 S px
27 0.733531 1 Zn px 162 -0.727809 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758762D-02
MO Center= 7.8D-01, 1.5D-01, 3.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.678722 3 S s 7 3.659929 1 Zn s
24 -3.281560 1 Zn px 170 -2.725690 3 S px
162 -2.631608 3 S s 125 -2.595178 2 S s
59 -2.532940 1 Zn dzz 132 -2.528883 2 S s
57 -2.479119 1 Zn dyy 142 -2.310851 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679776D-01
MO Center= 5.7D-01, 1.5D-01, 1.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323077 3 S py 171 -1.899308 3 S py
143 -1.755100 2 S py 134 1.278620 2 S py
177 -0.711135 3 S py 140 0.593999 2 S py
189 0.248695 3 S dxy 49 -0.163207 1 Zn dxy
28 0.143811 1 Zn py 174 -0.110962 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747894D-01
MO Center= -7.7D-01, 1.6D-01, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.420776 2 S pz 135 -1.951001 2 S pz
181 -1.644261 3 S pz 172 1.175558 3 S pz
141 -0.775970 2 S pz 178 0.550216 3 S pz
153 -0.231763 2 S dxz 29 0.179763 1 Zn pz
50 0.164988 1 Zn dxz 7 -0.142004 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.761501D-01
MO Center= -1.6D-01, 1.6D-01, -1.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.876989 1 Zn s 54 -7.407323 1 Zn dxx
59 -3.614672 1 Zn dzz 57 -3.535865 1 Zn dyy
142 3.496385 2 S px 179 -3.076885 3 S px
8 -2.828270 1 Zn s 162 2.780336 3 S s
125 2.697784 2 S s 132 2.520493 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775110D-01
MO Center= 8.0D-01, 1.5D-01, -8.7D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291428 3 S dyz 155 -0.842135 2 S dyz
186 0.285833 3 S dyz 58 -0.206044 1 Zn dyz
149 -0.181939 2 S dyz 84 0.161472 1 Zn fxyz
52 0.025935 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795732D-01
MO Center= 5.6D-01, 1.6D-01, 1.4D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.102589 1 Zn s 54 -2.963512 1 Zn dxx
57 -1.835474 1 Zn dyy 59 -1.657878 1 Zn dzz
142 1.322728 2 S px 8 -1.219631 1 Zn s
162 0.932948 3 S s 125 0.923639 2 S s
179 -0.813774 3 S px 133 -0.698614 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933229D-01
MO Center= -5.8D-01, 1.6D-01, 2.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280342 2 S py 134 2.208598 2 S py
171 1.774112 3 S py 180 -1.626152 3 S py
28 -0.914525 1 Zn py 140 0.666100 2 S py
152 0.614863 2 S dxy 189 -0.598418 3 S dxy
177 0.449632 3 S py 25 -0.231474 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.024998D-01
MO Center= 7.2D-01, 1.5D-01, -9.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393322 3 S pz 172 2.295487 3 S pz
135 1.713174 2 S pz 144 -1.611452 2 S pz
29 -0.909953 1 Zn pz 178 0.694055 3 S pz
190 -0.582459 3 S dxz 153 0.552796 2 S dxz
141 0.462393 2 S pz 26 -0.232574 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262733D-01
MO Center= -8.6D-01, 1.6D-01, -1.7D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293905 2 S dyz 192 0.831743 3 S dyz
58 -0.724178 1 Zn dyz 149 0.289789 2 S dyz
186 0.190806 3 S dyz 52 0.071582 1 Zn dyz
40 0.052574 1 Zn dyz 84 -0.031796 1 Zn fxyz
109 0.027645 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271298D-01
MO Center= -8.3D-01, 1.6D-01, -1.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.129571 3 S s 7 -0.851415 1 Zn s
24 -0.780934 1 Zn px 156 0.645864 2 S dzz
154 -0.639392 2 S dyy 57 0.518830 1 Zn dyy
132 -0.465544 2 S s 179 -0.446537 3 S px
191 -0.420268 3 S dyy 193 0.409587 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409444D-01
MO Center= 4.4D-01, 1.6D-01, -1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561649 1 Zn px 169 -14.171890 3 S s
132 12.313037 2 S s 179 4.246723 3 S px
142 3.515991 2 S px 162 -1.770862 3 S s
27 1.673238 1 Zn px 170 1.531010 3 S px
133 1.339609 2 S px 125 1.032355 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621465D-01
MO Center= 5.9D-02, 1.6D-01, 5.9D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.595039 3 S py 143 1.430070 2 S py
171 -1.220773 3 S py 134 -1.151738 2 S py
189 -0.935171 3 S dxy 152 0.880057 2 S dxy
16 -0.477665 1 Zn py 28 0.449119 1 Zn py
140 -0.421517 2 S py 177 -0.412768 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745151D-01
MO Center= -1.2D-01, 1.6D-01, -1.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.468074 2 S pz 181 1.358697 3 S pz
172 -1.095620 3 S pz 135 -1.081002 2 S pz
153 0.999738 2 S dxz 190 -0.870390 3 S dxz
7 -0.667521 1 Zn s 17 -0.467360 1 Zn pz
178 -0.410013 3 S pz 29 0.406613 1 Zn pz
Vector 70 Occ=0.000000D+00 E= 2.865057D-01
MO Center= -2.9D-01, 1.6D-01, 3.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.444398 1 Zn s 169 -8.627893 3 S s
132 -6.327999 2 S s 170 3.523722 3 S px
125 3.411541 2 S s 59 -2.741514 1 Zn dzz
57 -2.715486 1 Zn dyy 133 -2.464702 2 S px
24 2.006365 1 Zn px 124 -1.287688 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016009D-01
MO Center= 2.3D-01, 1.6D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.211651 1 Zn px 132 7.539812 2 S s
162 -6.483162 3 S s 125 5.986637 2 S s
169 -4.625653 3 S s 7 -3.764942 1 Zn s
133 2.726132 2 S px 161 1.927615 3 S s
124 -1.548633 2 S s 188 1.536494 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682044D-01
MO Center= -9.8D-02, 1.6D-01, -4.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699349 1 Zn dxy 180 -1.672414 3 S py
143 1.628069 2 S py 49 -1.256797 1 Zn dxy
152 1.015448 2 S dxy 189 0.916110 3 S dxy
31 0.577286 1 Zn dxy 171 0.526485 3 S py
134 -0.519485 2 S py 37 -0.340874 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778832D-01
MO Center= 1.9D-01, 1.6D-01, 9.0D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680621 1 Zn dxz 181 -1.723770 3 S pz
144 1.532479 2 S pz 50 -1.296897 1 Zn dxz
190 1.020251 3 S dxz 153 0.901813 2 S dxz
32 0.599101 1 Zn dxz 172 0.558165 3 S pz
135 -0.464237 2 S pz 38 -0.347038 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966245D-01
MO Center= 1.7D-02, 1.6D-01, -6.6D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.781852 1 Zn dxx 4 2.594631 1 Zn s
5 2.494522 1 Zn s 169 -2.036888 3 S s
59 1.805669 1 Zn dzz 57 1.793089 1 Zn dyy
132 -1.641369 2 S s 170 1.240800 3 S px
133 -1.070288 2 S px 162 -0.905319 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002326D-01
MO Center= 1.6D-02, 1.6D-01, -4.9D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710171 1 Zn dyz 58 -1.551059 1 Zn dyz
34 -1.364293 1 Zn dyz 40 0.659601 1 Zn dyz
109 0.275797 1 Zn gxxyz 116 0.275306 1 Zn gyyyz
118 0.274987 1 Zn gyzzz 46 -0.218782 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032022 0.299270 -0.010000 -0.000004 0.000005 -0.000099
2 S -4.187677 0.316948 0.000000 0.000000 0.000000 0.000000
3 S 4.155655 0.279878 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 71794.0 date: Thu Mar 31 01:02:07 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2575.577850050588
One electron energy = -4088.652492921079
Coulomb energy = 1374.215263728523
Exchange-Corr. energy = -122.282631247342
Nuclear repulsion energy = 261.142010389310
Numeric. integr. density = 60.999999954895
Total iterative time = 96.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.710595D-01
MO Center= -2.0D+00, 1.7D-01, 6.7D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.713807 2 S s 123 -0.361213 2 S s
125 0.277116 2 S s 122 -0.220395 2 S s
30 0.137937 1 Zn dxx 121 0.102328 2 S s
154 0.063713 2 S dyy 33 -0.061874 1 Zn dyy
35 -0.062171 1 Zn dzz 139 0.056706 2 S px
Vector 21 Occ=1.000000D+00 E=-8.949722D-01
MO Center= 1.8D+00, 1.5D-01, 1.2D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658344 3 S s 160 -0.341240 3 S s
162 0.296674 3 S s 159 -0.214100 3 S s
30 0.208932 1 Zn dxx 33 -0.101142 1 Zn dyy
124 -0.101640 2 S s 158 0.098794 3 S s
35 -0.097875 1 Zn dzz 188 0.069231 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.717964D-01
MO Center= 1.2D-02, 1.6D-01, -7.7D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631193 1 Zn dxz 50 0.221792 1 Zn dxz
141 -0.043103 2 S pz 178 0.034308 3 S pz
44 0.033406 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.710608D-01
MO Center= 5.6D-03, 1.6D-01, 8.8D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631101 1 Zn dxy 49 0.224393 1 Zn dxy
140 -0.048408 2 S py 43 0.033780 1 Zn dxy
177 0.025413 3 S py
Vector 24 Occ=1.000000D+00 E=-7.690965D-01
MO Center= 1.9D-02, 1.6D-01, -2.6D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.885462 1 Zn dyy 35 -0.757315 1 Zn dzz
30 -0.122058 1 Zn dxx 51 0.111404 1 Zn dyy
53 -0.091048 1 Zn dzz 161 0.028615 3 S s
Vector 25 Occ=1.000000D+00 E=-7.690013D-01
MO Center= 1.7D-02, 1.6D-01, -1.3D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658874 1 Zn dyz 52 0.204341 1 Zn dyz
46 0.035381 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.643192D-01
MO Center= 9.9D-02, 1.6D-01, 4.2D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872414 1 Zn dxx 35 -0.567373 1 Zn dzz
33 -0.337062 1 Zn dyy 161 -0.197258 3 S s
124 -0.125117 2 S s 48 0.103286 1 Zn dxx
160 0.096270 3 S s 53 -0.085363 1 Zn dzz
139 0.083171 2 S px 159 0.062198 3 S s
Vector 27 Occ=1.000000D+00 E=-5.844473D-01
MO Center= -1.2D+00, 1.6D-01, 1.1D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437594 2 S px 4 -0.337568 1 Zn s
136 0.217273 2 S px 125 -0.194202 2 S s
3 -0.164296 1 Zn s 35 0.162882 1 Zn dzz
33 0.153888 1 Zn dyy 129 -0.150983 2 S px
176 -0.144900 3 S px 30 -0.140947 1 Zn dxx
Vector 28 Occ=1.000000D+00 E=-5.617113D-01
MO Center= -2.1D+00, 1.7D-01, -1.1D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631149 2 S py 137 0.304672 2 S py
143 0.249213 2 S py 130 -0.207406 2 S py
31 0.196318 1 Zn dxy 127 -0.108976 2 S py
134 -0.076867 2 S py 152 0.056281 2 S dxy
16 0.037272 1 Zn py 19 0.033969 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461657D-01
MO Center= -2.1D+00, 1.7D-01, 1.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620179 2 S pz 138 0.301146 2 S pz
144 0.259507 2 S pz 131 -0.204657 2 S pz
32 0.170927 1 Zn dxz 128 -0.107711 2 S pz
135 -0.079224 2 S pz 178 0.061500 3 S pz
153 0.054146 2 S dxz 181 0.043270 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.311770D-01
MO Center= 1.1D+00, 1.5D-01, -6.7D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454498 3 S px 139 0.288454 2 S px
173 0.235140 3 S px 179 0.171699 3 S px
166 -0.161628 3 S px 162 0.143986 3 S s
4 0.141554 1 Zn s 136 0.141135 2 S px
161 0.132372 3 S s 15 -0.116330 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.903458D-01
MO Center= 2.0D+00, 1.5D-01, -5.4D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595723 3 S pz 175 0.291761 3 S pz
181 0.285523 3 S pz 32 -0.204961 1 Zn dxz
168 -0.198792 3 S pz 165 -0.105008 3 S pz
141 -0.084426 2 S pz 172 -0.079265 3 S pz
17 0.051474 1 Zn pz 190 -0.048406 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.928727D-01
MO Center= 2.0D+00, 1.5D-01, 1.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556296 3 S py 180 0.331162 3 S py
174 0.268487 3 S py 167 -0.187071 3 S py
31 -0.178178 1 Zn dxy 164 -0.099217 3 S py
16 0.083147 1 Zn py 171 -0.083175 3 S py
19 0.072955 1 Zn py 140 -0.051268 2 S py
Vector 33 Occ=0.000000D+00 E=-2.621468D-01
MO Center= -4.9D-02, 1.6D-01, 8.9D-11, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474311 1 Zn s 7 -0.323652 1 Zn s
139 0.322581 2 S px 176 -0.322976 3 S px
30 -0.279726 1 Zn dxx 124 0.228727 2 S s
142 0.226778 2 S px 179 -0.207809 3 S px
161 0.193203 3 S s 173 -0.157934 3 S px
Vector 34 Occ=0.000000D+00 E=-2.107867D-01
MO Center= -2.2D-02, 1.6D-01, 4.9D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.586599 1 Zn pz 17 0.392440 1 Zn pz
20 0.329570 1 Zn pz 178 -0.191821 3 S pz
141 -0.179095 2 S pz 144 -0.163489 2 S pz
153 0.161000 2 S dxz 181 -0.161790 3 S pz
190 -0.130669 3 S dxz 175 -0.091162 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106140D-01
MO Center= 9.8D-03, 1.6D-01, -4.9D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.588107 1 Zn py 16 0.391635 1 Zn py
19 0.328007 1 Zn py 177 -0.221511 3 S py
180 -0.193474 3 S py 140 -0.178253 2 S py
152 0.169969 2 S dxy 143 -0.168439 2 S py
189 -0.112855 3 S dxy 174 -0.103442 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293042D-01
MO Center= -1.4D+00, 1.6D-01, -1.8D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.399799 2 S s 7 -1.093572 1 Zn s
8 0.799823 1 Zn s 4 0.601008 1 Zn s
133 0.413269 2 S px 169 0.384308 3 S s
142 0.347040 2 S px 5 0.252963 1 Zn s
24 0.217154 1 Zn px 124 -0.212253 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169730D-01
MO Center= 9.0D-01, 1.5D-01, -2.7D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.546120 1 Zn px 169 0.508600 3 S s
8 0.405541 1 Zn s 162 -0.369538 3 S s
24 0.318370 1 Zn px 7 -0.282374 1 Zn s
161 -0.230192 3 S s 4 0.223704 1 Zn s
125 0.221082 2 S s 124 0.217428 2 S s
Vector 38 Occ=0.000000D+00 E=-9.027538D-02
MO Center= -8.2D-01, 1.6D-01, 4.7D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.784775 1 Zn py 134 0.514168 2 S py
25 -0.319064 1 Zn py 16 -0.188366 1 Zn py
152 -0.166464 2 S dxy 19 -0.155824 1 Zn py
171 0.151115 3 S py 140 -0.121255 2 S py
55 0.103469 1 Zn dxy 189 0.083211 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.970168D-02
MO Center= -6.2D-01, 1.6D-01, -2.7D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.803556 1 Zn pz 135 0.474036 2 S pz
26 -0.339017 1 Zn pz 17 -0.186553 1 Zn pz
172 0.187177 3 S pz 20 -0.154504 1 Zn pz
153 -0.151270 2 S dxz 141 -0.114532 2 S pz
190 0.098661 3 S dxz 178 -0.071793 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.242641D-02
MO Center= -1.3D+00, 1.6D-01, -3.5D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675434 2 S px 132 1.473622 2 S s
169 -1.350410 3 S s 24 1.167140 1 Zn px
7 0.563028 1 Zn s 8 -0.516385 1 Zn s
179 0.489002 3 S px 59 -0.404267 1 Zn dzz
170 -0.391666 3 S px 57 -0.346391 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.936687D-02
MO Center= 2.4D-01, 1.6D-01, -5.8D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.229605 2 S pz 172 -1.008055 3 S pz
144 -0.306328 2 S pz 181 0.285194 3 S pz
29 -0.265037 1 Zn pz 56 0.196433 1 Zn dxz
141 -0.149852 2 S pz 178 0.144381 3 S pz
153 -0.093726 2 S dxz 190 -0.087061 3 S dxz
Vector 42 Occ=0.000000D+00 E=-5.850857D-02
MO Center= 2.5D-01, 1.6D-01, 1.2D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.273698 2 S py 171 -0.939442 3 S py
28 -0.380159 1 Zn py 143 -0.301665 2 S py
180 0.298066 3 S py 55 0.202317 1 Zn dxy
140 -0.148960 2 S py 177 0.147967 3 S py
152 -0.103484 2 S dxy 137 -0.086801 2 S py
Vector 43 Occ=0.000000D+00 E=-5.651573D-02
MO Center= 1.6D+00, 1.5D-01, -5.8D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.314387 2 S s 169 -4.811923 3 S s
24 4.209006 1 Zn px 170 2.530614 3 S px
133 1.774245 2 S px 142 0.799865 2 S px
27 0.560469 1 Zn px 8 -0.390173 1 Zn s
15 0.371144 1 Zn px 125 0.308779 2 S s
Vector 44 Occ=0.000000D+00 E=-4.279417D-02
MO Center= -1.1D-01, 1.6D-01, 4.1D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663139 1 Zn dyz 155 0.364687 2 S dyz
192 0.203381 3 S dyz 52 -0.166499 1 Zn dyz
40 -0.145836 1 Zn dyz 34 -0.116170 1 Zn dyz
149 0.088563 2 S dyz 116 -0.053902 1 Zn gyyyz
118 -0.053947 1 Zn gyzzz 186 0.053665 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.226315D-02
MO Center= -1.3D-01, 1.6D-01, 5.7D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.853826 1 Zn dyy 59 -0.798768 1 Zn dzz
132 -0.759794 2 S s 169 0.548946 3 S s
24 -0.495606 1 Zn px 133 -0.315008 2 S px
170 -0.260059 3 S px 156 -0.186875 2 S dzz
154 0.175910 2 S dyy 27 -0.101718 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475738D-02
MO Center= -6.2D-01, 1.6D-01, -2.2D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.409886 1 Zn s 8 -3.547978 1 Zn s
169 1.852010 3 S s 54 -1.607511 1 Zn dxx
59 -1.143419 1 Zn dzz 57 -1.120352 1 Zn dyy
133 -0.980930 2 S px 132 0.914013 2 S s
142 0.737672 2 S px 179 -0.726468 3 S px
Vector 47 Occ=0.000000D+00 E=-2.130590D-02
MO Center= 6.0D-01, 1.6D-01, -4.7D-08, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.421023 3 S s 27 2.332238 1 Zn px
132 2.125874 2 S s 7 -1.255453 1 Zn s
125 -1.031642 2 S s 162 0.716028 3 S s
170 -0.688381 3 S px 8 0.668227 1 Zn s
54 0.430940 1 Zn dxx 179 0.360829 3 S px
Vector 48 Occ=0.000000D+00 E=-2.004057D-02
MO Center= 2.4D-01, 1.6D-01, 2.8D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.959413 3 S pz 29 -1.632165 1 Zn pz
135 1.560162 2 S pz 181 -0.640174 3 S pz
26 -0.515377 1 Zn pz 144 -0.306030 2 S pz
56 0.204071 1 Zn dxz 153 -0.165464 2 S dxz
178 -0.126629 3 S pz 141 -0.096867 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.897103D-02
MO Center= 3.7D-01, 1.5D-01, -2.1D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.053142 3 S py 28 -1.612301 1 Zn py
134 1.451761 2 S py 180 -0.739003 3 S py
25 -0.502001 1 Zn py 55 0.276076 1 Zn dxy
143 -0.237511 2 S py 152 -0.185215 2 S dxy
177 -0.142899 3 S py 174 -0.092365 3 S py
Vector 50 Occ=0.000000D+00 E=-1.801679D-03
MO Center= 6.1D-02, 1.6D-01, 9.4D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.263460 1 Zn dxy 143 0.856779 2 S py
180 -0.799207 3 S py 134 -0.591683 2 S py
152 -0.480845 2 S dxy 189 -0.324428 3 S dxy
25 0.263317 1 Zn py 31 -0.196861 1 Zn dxy
28 0.173713 1 Zn py 146 -0.154749 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.485813D-03
MO Center= 4.5D-02, 1.6D-01, -9.2D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.271123 1 Zn dxz 144 0.853508 2 S pz
181 -0.816844 3 S pz 135 -0.494705 2 S pz
153 -0.456663 2 S dxz 190 -0.369302 3 S dxz
32 -0.196089 1 Zn dxz 147 -0.149600 2 S dxz
26 0.135708 1 Zn pz 29 0.135372 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.176639D-02
MO Center= -4.8D-02, 1.6D-01, 5.8D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.600751 1 Zn s 169 -9.771464 3 S s
132 -7.436553 2 S s 170 3.959537 3 S px
133 -3.819586 2 S px 8 -1.703695 1 Zn s
57 -1.019489 1 Zn dyy 59 -1.002247 1 Zn dzz
24 0.887821 1 Zn px 179 0.633383 3 S px
Vector 53 Occ=0.000000D+00 E= 3.561743D-02
MO Center= 2.6D-01, 1.6D-01, 1.7D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.115092 2 S s 24 5.159288 1 Zn px
169 -4.172948 3 S s 7 -3.424985 1 Zn s
142 1.879906 2 S px 179 1.724703 3 S px
27 1.466495 1 Zn px 125 1.123588 2 S s
15 1.000494 1 Zn px 170 -0.942220 3 S px
Vector 54 Occ=0.000000D+00 E= 4.670151D-02
MO Center= 1.3D-02, 1.5D-01, -1.9D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.681222 1 Zn py 16 -0.910902 1 Zn py
171 -0.757436 3 S py 19 -0.742383 1 Zn py
134 -0.671090 2 S py 28 -0.611786 1 Zn py
13 -0.304283 1 Zn py 88 0.278119 1 Zn fyzz
86 0.275474 1 Zn fyyy 81 0.235772 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.816793D-02
MO Center= 2.1D-02, 1.6D-01, 1.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.687916 1 Zn pz 17 -0.909691 1 Zn pz
172 -0.745136 3 S pz 20 -0.741349 1 Zn pz
135 -0.695465 2 S pz 29 -0.601165 1 Zn pz
14 -0.304171 1 Zn pz 89 0.278163 1 Zn fzzz
87 0.275585 1 Zn fyyz 82 0.235328 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.398617D-02
MO Center= -1.7D+00, 1.7D-01, 1.4D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.352076 1 Zn px 132 14.404285 2 S s
169 -14.312283 3 S s 133 5.617504 2 S px
170 4.276736 3 S px 7 2.093752 1 Zn s
162 -1.319802 3 S s 179 1.239888 3 S px
59 -1.039986 1 Zn dzz 57 -1.004932 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.856874D-02
MO Center= 1.8D+00, 1.5D-01, -5.6D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.961775 3 S s 24 6.792101 1 Zn px
132 5.744030 2 S s 170 3.880972 3 S px
7 -3.055003 1 Zn s 162 2.440829 3 S s
125 2.363322 2 S s 57 2.285735 1 Zn dyy
59 2.289521 1 Zn dzz 142 2.105000 2 S px
Vector 58 Occ=0.000000D+00 E= 1.343951D-01
MO Center= -1.6D+00, 1.7D-01, -1.7D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.450677 2 S dyz 58 -0.496997 1 Zn dyz
192 -0.442623 3 S dyz 149 0.332422 2 S dyz
84 -0.127661 1 Zn fxyz 186 -0.094239 3 S dyz
52 0.040727 1 Zn dyz 40 0.036587 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.350097D-01
MO Center= -1.6D+00, 1.7D-01, 3.4D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744542 2 S dyy 156 -0.707601 2 S dzz
7 0.541200 1 Zn s 57 -0.418873 1 Zn dyy
142 -0.256725 2 S px 169 -0.242817 3 S s
162 -0.234889 3 S s 193 0.229802 3 S dzz
179 0.221406 3 S px 4 -0.202756 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587352D-01
MO Center= -1.7D+00, 1.6D-01, -5.3D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758612 2 S py 134 -2.451260 2 S py
140 -0.815821 2 S py 180 -0.811636 3 S py
28 0.483696 1 Zn py 171 0.395755 3 S py
152 -0.389761 2 S dxy 177 0.332795 3 S py
49 0.148709 1 Zn dxy 25 0.130961 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.618956D-01
MO Center= -1.4D+00, 1.6D-01, 5.0D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.639866 2 S pz 135 -2.268557 2 S pz
181 -1.204409 3 S pz 141 -0.791087 2 S pz
172 0.762022 3 S pz 178 0.422204 3 S pz
29 0.356372 1 Zn pz 153 -0.331355 2 S dxz
50 0.150313 1 Zn dxz 138 -0.124665 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755356D-01
MO Center= -4.3D-01, 1.6D-01, 3.2D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.544755 1 Zn s 54 -7.940383 1 Zn dxx
57 -3.907951 1 Zn dyy 59 -3.892136 1 Zn dzz
142 3.708895 2 S px 179 -3.172302 3 S px
162 3.057084 3 S s 8 -3.039921 1 Zn s
125 2.599823 2 S s 132 2.389188 2 S s
Vector 63 Occ=0.000000D+00 E= 1.923533D-01
MO Center= 1.3D+00, 1.5D-01, -8.6D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.577349 3 S pz 172 2.410867 3 S pz
135 1.288642 2 S pz 144 -1.018836 2 S pz
29 -0.854692 1 Zn pz 178 0.730551 3 S pz
190 -0.632897 3 S dxz 153 0.591398 2 S dxz
141 0.277330 2 S pz 56 0.217087 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988184D-01
MO Center= 1.6D+00, 1.5D-01, 5.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.733645 3 S py 171 -2.446874 3 S py
134 -0.940430 2 S py 177 -0.798885 3 S py
28 0.781832 1 Zn py 189 0.614558 3 S dxy
152 -0.586660 2 S dxy 143 0.579193 2 S py
55 -0.368411 1 Zn dxy 25 0.183219 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.232531D-01
MO Center= 1.7D+00, 1.5D-01, 4.3D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.482441 3 S dyz 58 -0.666773 1 Zn dyz
155 0.413045 2 S dyz 186 0.328484 3 S dyz
149 0.102107 2 S dyz 84 0.092097 1 Zn fxyz
52 0.072049 1 Zn dyz 40 0.049454 1 Zn dyz
109 0.025841 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.272447D-01
MO Center= 1.8D+00, 1.5D-01, 8.2D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.202255 3 S s 7 -0.930448 1 Zn s
24 -0.922036 1 Zn px 193 -0.754978 3 S dzz
191 0.723020 3 S dyy 132 -0.637339 2 S s
59 0.566038 1 Zn dzz 179 -0.504503 3 S px
142 -0.308148 2 S px 156 -0.197919 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.402689D-01
MO Center= 4.2D-01, 1.6D-01, 9.3D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.558146 1 Zn px 169 -14.206972 3 S s
132 12.348999 2 S s 179 4.257348 3 S px
142 3.509181 2 S px 162 -1.828072 3 S s
27 1.683028 1 Zn px 170 1.543189 3 S px
133 1.321754 2 S px 54 0.975438 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.577244D-01
MO Center= -1.6D-01, 1.6D-01, -2.7D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683111 2 S pz 181 1.445707 3 S pz
135 -1.247869 2 S pz 172 -1.252434 3 S pz
153 0.988529 2 S dxz 190 -0.767668 3 S dxz
17 -0.482505 1 Zn pz 56 0.479578 1 Zn dxz
29 0.473926 1 Zn pz 178 -0.453967 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.579049D-01
MO Center= -2.5D-01, 1.6D-01, 2.3D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.772048 2 S py 180 1.371536 3 S py
134 -1.264556 2 S py 171 -1.255729 3 S py
152 1.030768 2 S dxy 55 0.773321 1 Zn dxy
189 -0.681137 3 S dxy 177 -0.485171 3 S py
28 0.481230 1 Zn py 16 -0.468441 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.800282D-01
MO Center= -4.5D-01, 1.6D-01, -6.6D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.307075 1 Zn s 169 -9.801543 3 S s
24 4.893400 1 Zn px 125 4.854134 2 S s
170 3.943913 3 S px 132 -3.901214 2 S s
57 -2.614469 1 Zn dyy 59 -2.610923 1 Zn dzz
124 -1.653275 2 S s 133 -1.589594 2 S px
Vector 71 Occ=0.000000D+00 E= 3.026305D-01
MO Center= 4.9D-01, 1.6D-01, -9.3D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.504048 1 Zn px 132 9.136755 2 S s
7 -8.200380 1 Zn s 162 -6.254791 3 S s
125 5.113852 2 S s 133 3.233660 2 S px
169 -2.350511 3 S s 161 1.961446 3 S s
188 1.601153 3 S dxx 57 1.291195 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.678954D-01
MO Center= 3.5D-01, 1.6D-01, 8.5D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.693576 1 Zn dxz 181 -1.784539 3 S pz
144 1.524598 2 S pz 50 -1.233013 1 Zn dxz
190 1.080543 3 S dxz 153 0.839036 2 S dxz
172 0.595819 3 S pz 32 0.565953 1 Zn dxz
135 -0.457417 2 S pz 38 -0.335933 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.710999D-01
MO Center= 5.5D-01, 1.5D-01, -7.7D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.633006 1 Zn dxy 180 -1.804605 3 S py
143 1.441905 2 S py 49 -1.252720 1 Zn dxy
189 1.146786 3 S dxy 152 0.745726 2 S dxy
171 0.615353 3 S py 31 0.578783 1 Zn dxy
134 -0.414628 2 S py 37 -0.337025 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.907931D-01
MO Center= -1.4D-01, 1.6D-01, -2.9D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.527270 1 Zn dxx 4 2.579828 1 Zn s
5 2.426267 1 Zn s 169 -2.123827 3 S s
132 -1.817451 2 S s 57 1.688006 1 Zn dyy
59 1.665822 1 Zn dzz 133 -1.268408 2 S px
170 1.234458 3 S px 162 -0.985044 3 S s
Vector 75 Occ=0.000000D+00 E= 5.018317D-01
MO Center= 1.6D-02, 1.6D-01, -1.3D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709801 1 Zn dyz 58 -1.547801 1 Zn dyz
34 -1.363289 1 Zn dyz 40 0.659062 1 Zn dyz
109 0.275778 1 Zn gxxyz 116 0.275383 1 Zn gyyyz
118 0.275009 1 Zn gyzzz 46 -0.218609 1 Zn dyz
103 0.025128 1 Zn gyzzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.252708D-01
MO Center= 1.5D+00, 1.5D-01, -8.1D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.636763 3 S s 160 -0.327842 3 S s
162 0.275494 3 S s 30 0.226942 1 Zn dxx
159 -0.202404 3 S s 124 0.195964 2 S s
35 -0.105973 1 Zn dzz 33 -0.104916 1 Zn dyy
123 -0.103068 2 S s 125 0.100475 2 S s
Vector 21 Occ=1.000000D+00 E=-8.955678D-01
MO Center= -1.5D+00, 1.6D-01, -8.9D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.630573 2 S s 123 -0.326154 2 S s
125 0.281429 2 S s 161 -0.256461 3 S s
122 -0.208084 2 S s 160 0.129562 3 S s
30 0.124744 1 Zn dxx 121 0.095681 2 S s
162 -0.091446 3 S s 159 0.080526 3 S s
Vector 22 Occ=1.000000D+00 E=-7.704912D-01
MO Center= 2.4D-02, 1.6D-01, 1.3D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631610 1 Zn dxy 49 0.226294 1 Zn dxy
177 0.043115 3 S py 43 0.033910 1 Zn dxy
140 -0.025992 2 S py
Vector 23 Occ=1.000000D+00 E=-7.686245D-01
MO Center= 1.6D-02, 1.6D-01, -1.6D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.868964 1 Zn dyy 35 -0.782458 1 Zn dzz
51 0.109382 1 Zn dyy 53 -0.095365 1 Zn dzz
30 -0.081963 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.685690D-01
MO Center= 1.7D-02, 1.6D-01, 3.4D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658611 1 Zn dyz 52 0.205647 1 Zn dyz
46 0.035549 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.666928D-01
MO Center= 1.7D-02, 1.6D-01, -1.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632787 1 Zn dxz 50 0.227023 1 Zn dxz
44 0.034020 1 Zn dxz 178 0.033180 3 S pz
141 -0.030732 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.622180D-01
MO Center= -1.3D-02, 1.6D-01, 5.8D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875465 1 Zn dxx 35 -0.533189 1 Zn dzz
33 -0.379082 1 Zn dyy 124 -0.177505 2 S s
161 -0.162865 3 S s 48 0.105476 1 Zn dxx
123 0.086788 2 S s 53 -0.082597 1 Zn dzz
160 0.077741 3 S s 176 -0.065673 3 S px
Vector 27 Occ=1.000000D+00 E=-5.741043D-01
MO Center= -3.1D-01, 1.6D-01, 2.4D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356942 1 Zn s 139 -0.322134 2 S px
176 0.261629 3 S px 3 0.176960 1 Zn s
125 0.171468 2 S s 136 -0.170316 2 S px
35 -0.159189 1 Zn dzz 162 0.156885 3 S s
33 -0.152037 1 Zn dyy 30 0.134658 1 Zn dxx
Vector 28 Occ=1.000000D+00 E=-5.296919D-01
MO Center= 2.7D-01, 1.6D-01, -3.2D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.419026 3 S px 139 0.365742 2 S px
173 0.209603 3 S px 136 0.190085 2 S px
142 0.152581 2 S px 179 0.149263 3 S px
166 -0.144877 3 S px 162 0.130512 3 S s
15 -0.129507 1 Zn px 129 -0.129030 2 S px
Vector 29 Occ=1.000000D+00 E=-5.271686D-01
MO Center= 2.0D+00, 1.5D-01, 4.8D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616245 3 S py 174 0.296501 3 S py
180 0.262411 3 S py 167 -0.203058 3 S py
31 -0.186081 1 Zn dxy 164 -0.106845 3 S py
171 -0.079765 3 S py 189 -0.058828 3 S dxy
16 0.051386 1 Zn py 19 0.046265 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.671366D-01
MO Center= 5.0D-01, 1.6D-01, -1.0D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.451337 3 S pz 141 0.338746 2 S pz
181 0.241861 3 S pz 175 0.217701 3 S pz
144 0.198384 2 S pz 138 0.164858 2 S pz
168 -0.150529 3 S pz 131 -0.113951 2 S pz
17 0.095958 1 Zn pz 20 0.085031 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.249701D-01
MO Center= -5.2D-01, 1.6D-01, -9.5D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.465739 2 S pz 178 -0.370482 3 S pz
32 0.258043 1 Zn dxz 144 0.254860 2 S pz
138 0.227507 2 S pz 181 -0.184669 3 S pz
175 -0.179590 3 S pz 131 -0.156062 2 S pz
168 0.123236 3 S pz 128 -0.082780 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.101409D-01
MO Center= -2.0D+00, 1.7D-01, 1.0D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563591 2 S py 143 0.334140 2 S py
137 0.273931 2 S py 130 -0.189622 2 S py
31 0.186895 1 Zn dxy 127 -0.100669 2 S py
134 -0.085102 2 S py 16 0.069385 1 Zn py
177 -0.067663 3 S py 19 0.060927 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.588268D-01
MO Center= -3.8D-02, 1.6D-01, 5.9D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.483939 1 Zn s 7 -0.367511 1 Zn s
139 0.325406 2 S px 176 -0.320554 3 S px
30 -0.291065 1 Zn dxx 142 0.239648 2 S px
124 0.214815 2 S s 179 -0.207442 3 S px
161 0.204217 3 S s 136 0.157619 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115058D-01
MO Center= -4.2D-02, 1.6D-01, -5.4D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587897 1 Zn py 16 0.397449 1 Zn py
19 0.332928 1 Zn py 140 -0.213405 2 S py
143 -0.207780 2 S py 177 -0.186923 3 S py
180 -0.163794 3 S py 189 -0.145750 3 S dxy
152 0.127260 2 S dxy 137 -0.100113 2 S py
Vector 35 Occ=0.000000D+00 E=-2.054929D-01
MO Center= -3.2D-02, 1.6D-01, 4.7D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601929 1 Zn pz 17 0.392682 1 Zn pz
20 0.329259 1 Zn pz 144 -0.213907 2 S pz
141 -0.209651 2 S pz 178 -0.207840 3 S pz
181 -0.188774 3 S pz 153 0.134292 2 S dxz
190 -0.122630 3 S dxz 138 -0.098619 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264321D-01
MO Center= -8.7D-01, 1.6D-01, 3.5D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.098719 2 S s 7 -0.986542 1 Zn s
8 0.889788 1 Zn s 4 0.606909 1 Zn s
169 0.569555 3 S s 133 0.350236 2 S px
142 0.291790 2 S px 5 0.236767 1 Zn s
179 -0.237652 3 S px 170 -0.233421 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164151D-01
MO Center= 5.0D-01, 1.6D-01, 3.7D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572443 1 Zn px 169 0.573786 3 S s
162 -0.346310 3 S s 125 0.269710 2 S s
132 -0.258089 2 S s 8 0.246916 1 Zn s
161 -0.244357 3 S s 24 0.231616 1 Zn px
7 -0.216607 1 Zn s 124 0.216420 2 S s
Vector 38 Occ=0.000000D+00 E=-8.923584D-02
MO Center= -1.5D-01, 1.6D-01, 4.1D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.827726 1 Zn py 134 0.370643 2 S py
25 -0.302849 1 Zn py 171 0.254547 3 S py
16 -0.194364 1 Zn py 19 -0.160931 1 Zn py
189 0.121886 3 S dxy 152 -0.109608 2 S dxy
140 -0.102384 2 S py 177 -0.084017 3 S py
Vector 39 Occ=0.000000D+00 E=-8.856054D-02
MO Center= -4.4D-01, 1.6D-01, -6.8D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.840930 1 Zn pz 135 0.421920 2 S pz
26 -0.308444 1 Zn pz 17 -0.191463 1 Zn pz
172 0.186995 3 S pz 20 -0.158717 1 Zn pz
153 -0.118746 2 S dxz 141 -0.106106 2 S pz
190 0.095833 3 S dxz 178 -0.072497 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.147724D-02
MO Center= -9.6D-01, 1.6D-01, 7.4D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.589613 2 S px 132 0.963766 2 S s
169 -0.912720 3 S s 24 0.748992 1 Zn px
170 -0.612249 3 S px 179 0.444360 3 S px
7 0.399645 1 Zn s 8 -0.383495 1 Zn s
59 -0.374102 1 Zn dzz 57 -0.349276 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.815411D-02
MO Center= 6.0D-02, 1.6D-01, 4.3D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.215120 2 S py 171 -1.097794 3 S py
143 -0.373548 2 S py 180 0.283152 3 S py
55 0.201330 1 Zn dxy 140 -0.156658 2 S py
177 0.144497 3 S py 189 -0.102675 3 S dxy
137 -0.087986 2 S py 174 0.081838 3 S py
Vector 42 Occ=0.000000D+00 E=-5.609369D-02
MO Center= 1.1D-01, 1.6D-01, -1.7D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.299740 2 S pz 172 -1.041325 3 S pz
144 -0.397087 2 S pz 181 0.321710 3 S pz
29 -0.219224 1 Zn pz 56 0.187209 1 Zn dxz
141 -0.152887 2 S pz 178 0.141040 3 S pz
138 -0.088436 2 S pz 190 -0.083199 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.510748D-02
MO Center= 1.1D+00, 1.5D-01, 1.2D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.360699 2 S s 169 -5.185711 3 S s
24 4.414829 1 Zn px 170 2.490237 3 S px
133 2.114255 2 S px 142 0.642402 2 S px
27 0.503168 1 Zn px 179 0.425957 3 S px
15 0.365671 1 Zn px 7 -0.216526 1 Zn s
Vector 44 Occ=0.000000D+00 E=-3.998709D-02
MO Center= 5.1D-02, 1.6D-01, -6.8D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.696746 1 Zn dyz 192 0.260760 3 S dyz
155 0.216929 2 S dyz 52 -0.164057 1 Zn dyz
40 -0.146226 1 Zn dyz 34 -0.121755 1 Zn dyz
186 0.066106 3 S dyz 149 0.054670 2 S dyz
116 -0.053953 1 Zn gyyyz 118 -0.053984 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.960467D-02
MO Center= 5.3D-02, 1.6D-01, -4.5D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.179252 2 S s 59 -0.981470 1 Zn dzz
7 0.887419 1 Zn s 24 0.703833 1 Zn px
8 -0.666044 1 Zn s 57 0.664071 1 Zn dyy
169 -0.615112 3 S s 170 0.520852 3 S px
54 -0.288445 1 Zn dxx 133 0.240777 2 S px
Vector 46 Occ=0.000000D+00 E=-3.315880D-02
MO Center= -3.8D-01, 1.6D-01, 6.7D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.131207 1 Zn s 8 -3.534387 1 Zn s
54 -1.616605 1 Zn dxx 132 1.597815 2 S s
169 1.420406 3 S s 57 -1.245293 1 Zn dyy
59 -0.918590 1 Zn dzz 142 0.797549 2 S px
179 -0.730396 3 S px 133 -0.567145 2 S px
Vector 47 Occ=0.000000D+00 E=-1.946761D-02
MO Center= 7.2D-02, 1.6D-01, -1.4D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.828034 3 S py 134 1.785669 2 S py
28 -1.643582 1 Zn py 25 -0.557936 1 Zn py
180 -0.496653 3 S py 143 -0.494037 2 S py
189 0.126824 3 S dxy 177 -0.116859 3 S py
152 -0.115840 2 S dxy 140 -0.113580 2 S py
Vector 48 Occ=0.000000D+00 E=-1.891574D-02
MO Center= 3.7D-01, 1.6D-01, -7.4D-08, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.371342 1 Zn px 169 -2.379087 3 S s
132 2.049558 2 S s 125 -0.977869 2 S s
162 0.786484 3 S s 170 -0.613522 3 S px
7 -0.515259 1 Zn s 133 -0.401091 2 S px
8 0.364218 1 Zn s 179 0.270880 3 S px
Vector 49 Occ=0.000000D+00 E=-1.796358D-02
MO Center= 2.6D-01, 1.6D-01, 1.9D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.977510 3 S pz 135 1.695384 2 S pz
29 -1.635849 1 Zn pz 181 -0.617770 3 S pz
26 -0.557172 1 Zn pz 144 -0.438172 2 S pz
178 -0.122361 3 S pz 153 -0.120614 2 S dxz
190 0.107097 3 S dxz 141 -0.102739 2 S pz
Vector 50 Occ=0.000000D+00 E= 6.461936D-06
MO Center= 3.9D-02, 1.6D-01, 9.2D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.320696 1 Zn dxy 180 -0.867708 3 S py
143 0.860137 2 S py 189 -0.426740 3 S dxy
152 -0.367313 2 S dxy 171 0.340035 3 S py
134 -0.295061 2 S py 31 -0.202109 1 Zn dxy
183 -0.145437 3 S dxy 146 -0.129591 2 S dxy
Vector 51 Occ=0.000000D+00 E= 1.003175D-02
MO Center= 3.3D-02, 1.6D-01, -1.3D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.371399 1 Zn dxz 144 0.887186 2 S pz
181 -0.890351 3 S pz 153 -0.396605 2 S dxz
135 -0.385240 2 S pz 190 -0.365613 3 S dxz
172 0.246583 3 S pz 32 -0.195981 1 Zn dxz
147 -0.136451 2 S dxz 184 -0.131819 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.206697D-02
MO Center= -1.7D-01, 1.6D-01, 4.2D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.677208 1 Zn s 169 -9.234014 3 S s
132 -7.997128 2 S s 133 -4.001627 2 S px
170 3.806554 3 S px 8 -1.739848 1 Zn s
59 -1.024546 1 Zn dzz 57 -1.002548 1 Zn dyy
179 0.611702 3 S px 125 0.508402 2 S s
Vector 53 Occ=0.000000D+00 E= 3.901909D-02
MO Center= 3.2D-01, 1.6D-01, 2.3D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.986660 2 S s 24 5.936930 1 Zn px
169 -4.772404 3 S s 7 -2.924030 1 Zn s
142 1.918484 2 S px 179 1.818049 3 S px
27 1.499064 1 Zn px 125 1.051891 2 S s
162 -1.053684 3 S s 15 1.021474 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.635569D-02
MO Center= 4.4D-02, 1.5D-01, -1.9D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.683256 1 Zn py 16 -0.906508 1 Zn py
19 -0.738951 1 Zn py 134 -0.709292 2 S py
171 -0.701862 3 S py 28 -0.622814 1 Zn py
13 -0.303365 1 Zn py 88 0.276494 1 Zn fyzz
86 0.274377 1 Zn fyyy 81 0.233220 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.839085D-02
MO Center= 2.8D-02, 1.6D-01, 1.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.683722 1 Zn pz 17 -0.912569 1 Zn pz
20 -0.743921 1 Zn pz 172 -0.725389 3 S pz
135 -0.696959 2 S pz 29 -0.617840 1 Zn pz
14 -0.304942 1 Zn pz 89 0.277233 1 Zn fzzz
87 0.275114 1 Zn fyyz 82 0.235944 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.737564D-02
MO Center= -7.1D-01, 1.6D-01, 5.1D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.292760 1 Zn px 169 -15.861027 3 S s
132 14.538267 2 S s 133 5.420630 2 S px
170 5.264567 3 S px 7 2.301514 1 Zn s
18 -0.971013 1 Zn px 179 0.759073 3 S px
27 0.736991 1 Zn px 162 -0.725395 3 S s
Vector 57 Occ=0.000000D+00 E= 9.752516D-02
MO Center= 7.8D-01, 1.5D-01, 6.2D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.691124 1 Zn s 169 3.698461 3 S s
24 -3.311024 1 Zn px 170 -2.726493 3 S px
162 -2.620726 3 S s 125 -2.603082 2 S s
132 -2.564894 2 S s 59 -2.537730 1 Zn dzz
57 -2.484031 1 Zn dyy 142 -2.309948 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679099D-01
MO Center= 5.8D-01, 1.5D-01, -4.7D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.324381 3 S py 171 -1.901173 3 S py
143 -1.753429 2 S py 134 1.277622 2 S py
177 -0.711646 3 S py 140 0.593347 2 S py
189 0.247541 3 S dxy 49 -0.163778 1 Zn dxy
28 0.143890 1 Zn py 174 -0.111128 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747241D-01
MO Center= -7.7D-01, 1.6D-01, 7.5D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.420890 2 S pz 135 -1.952171 2 S pz
181 -1.644449 3 S pz 172 1.176447 3 S pz
141 -0.775835 2 S pz 178 0.550456 3 S pz
153 -0.231160 2 S dxz 29 0.180723 1 Zn pz
50 0.165841 1 Zn dxz 138 -0.115393 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761163D-01
MO Center= -1.3D-01, 1.6D-01, -7.2D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.688458 1 Zn s 54 -7.344899 1 Zn dxx
59 -3.566723 1 Zn dzz 57 -3.484224 1 Zn dyy
142 3.468078 2 S px 179 -3.072268 3 S px
8 -2.796988 1 Zn s 162 2.769830 3 S s
125 2.698259 2 S s 132 2.512877 2 S s
Vector 61 Occ=0.000000D+00 E= 1.772961D-01
MO Center= 8.1D-01, 1.5D-01, 8.2D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.292235 3 S dyz 155 -0.840859 2 S dyz
186 0.286026 3 S dyz 58 -0.205059 1 Zn dyz
149 -0.181646 2 S dyz 84 0.161833 1 Zn fxyz
52 0.025154 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.794044D-01
MO Center= 5.4D-01, 1.6D-01, -2.9D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.308221 1 Zn s 54 -3.137679 1 Zn dxx
57 -1.913724 1 Zn dyy 59 -1.738918 1 Zn dzz
142 1.406211 2 S px 8 -1.284520 1 Zn s
162 1.000410 3 S s 125 0.994399 2 S s
179 -0.889855 3 S px 133 -0.725873 2 S px
Vector 63 Occ=0.000000D+00 E= 1.932185D-01
MO Center= -5.8D-01, 1.6D-01, 1.0D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.283612 2 S py 134 2.212231 2 S py
171 1.774507 3 S py 180 -1.627127 3 S py
28 -0.916381 1 Zn py 140 0.666754 2 S py
152 0.612989 2 S dxy 189 -0.597606 3 S dxy
177 0.449893 3 S py 25 -0.230511 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.023925D-01
MO Center= 7.3D-01, 1.5D-01, -5.9D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.395333 3 S pz 172 2.296920 3 S pz
135 1.715589 2 S pz 144 -1.613321 2 S pz
29 -0.911542 1 Zn pz 178 0.694726 3 S pz
190 -0.581570 3 S dxz 153 0.551046 2 S dxz
141 0.462776 2 S pz 26 -0.231963 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.263463D-01
MO Center= -8.6D-01, 1.6D-01, -2.3D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.294789 2 S dyz 192 0.830521 3 S dyz
58 -0.726671 1 Zn dyz 149 0.289963 2 S dyz
186 0.190580 3 S dyz 52 0.073084 1 Zn dyz
40 0.052975 1 Zn dyz 84 -0.032707 1 Zn fxyz
109 0.027862 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.272054D-01
MO Center= -8.3D-01, 1.6D-01, 3.2D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.137233 3 S s 7 -0.849672 1 Zn s
24 -0.790595 1 Zn px 156 0.646369 2 S dzz
154 -0.639732 2 S dyy 57 0.520262 1 Zn dyy
132 -0.476825 2 S s 179 -0.448591 3 S px
191 -0.419712 3 S dyy 193 0.408832 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.411402D-01
MO Center= 4.3D-01, 1.6D-01, -3.1D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.543508 1 Zn px 169 -14.102095 3 S s
132 12.396992 2 S s 179 4.236196 3 S px
142 3.523369 2 S px 162 -1.748628 3 S s
27 1.677612 1 Zn px 170 1.506850 3 S px
133 1.353552 2 S px 125 1.019940 2 S s
Vector 68 Occ=0.000000D+00 E= 2.625131D-01
MO Center= 6.4D-02, 1.6D-01, 3.4D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.594907 3 S py 143 1.428381 2 S py
171 -1.219349 3 S py 134 -1.152012 2 S py
189 -0.937789 3 S dxy 152 0.879816 2 S dxy
16 -0.480010 1 Zn py 28 0.448381 1 Zn py
140 -0.420914 2 S py 177 -0.411585 3 S py
Vector 69 Occ=0.000000D+00 E= 2.749310D-01
MO Center= -1.2D-01, 1.6D-01, -8.1D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469316 2 S pz 181 1.358774 3 S pz
172 -1.094661 3 S pz 135 -1.082581 2 S pz
153 1.000554 2 S dxz 190 -0.873564 3 S dxz
17 -0.470314 1 Zn pz 178 -0.408924 3 S pz
29 0.406336 1 Zn pz 141 -0.383491 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.867123D-01
MO Center= -2.7D-01, 1.6D-01, 4.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.567035 1 Zn s 169 -8.660022 3 S s
132 -6.383860 2 S s 170 3.520806 3 S px
125 3.329886 2 S s 59 -2.761884 1 Zn dzz
57 -2.735596 1 Zn dyy 133 -2.500164 2 S px
24 1.958413 1 Zn px 124 -1.268980 2 S s
Vector 71 Occ=0.000000D+00 E= 3.018319D-01
MO Center= 2.2D-01, 1.6D-01, 5.1D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.370951 1 Zn px 132 7.625700 2 S s
162 -6.495818 3 S s 125 6.043825 2 S s
169 -4.828923 3 S s 7 -3.584464 1 Zn s
133 2.730815 2 S px 161 1.925154 3 S s
170 1.584978 3 S px 124 -1.567813 2 S s
Vector 72 Occ=0.000000D+00 E= 3.681753D-01
MO Center= -1.0D-01, 1.6D-01, -8.6D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.707404 1 Zn dxy 180 -1.671142 3 S py
143 1.637758 2 S py 49 -1.259517 1 Zn dxy
152 1.014814 2 S dxy 189 0.913958 3 S dxy
31 0.579054 1 Zn dxy 134 -0.523919 2 S py
171 0.524709 3 S py 37 -0.341192 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778054D-01
MO Center= 1.9D-01, 1.6D-01, 7.8D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.688657 1 Zn dxz 181 -1.723365 3 S pz
144 1.541668 2 S pz 50 -1.299483 1 Zn dxz
190 1.018634 3 S dxz 153 0.900909 2 S dxz
32 0.600734 1 Zn dxz 172 0.556672 3 S pz
135 -0.467856 2 S pz 38 -0.347374 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.972996D-01
MO Center= 1.9D-02, 1.6D-01, 1.4D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.800700 1 Zn dxx 4 2.614286 1 Zn s
5 2.514294 1 Zn s 169 -2.034960 3 S s
59 1.821304 1 Zn dzz 57 1.808851 1 Zn dyy
132 -1.669578 2 S s 170 1.239357 3 S px
133 -1.080818 2 S px 162 -0.887983 3 S s
Vector 75 Occ=0.000000D+00 E= 5.001190D-01
MO Center= 1.5D-02, 1.6D-01, -2.7D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710134 1 Zn dyz 58 -1.550727 1 Zn dyz
34 -1.364281 1 Zn dyz 40 0.659598 1 Zn dyz
109 0.275806 1 Zn gxxyz 116 0.275309 1 Zn gyyyz
118 0.274989 1 Zn gyzzz 46 -0.218782 1 Zn dyz
94 0.025016 1 Zn gxxyz 103 0.025141 1 Zn gyzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032022 0.299270 0.000000 -0.000918 0.000009 0.000000
2 S -4.177677 0.316948 0.000000 0.000937 -0.000006 -0.000000
3 S 4.155655 0.279878 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 71933.0 date: Thu Mar 31 01:04:26 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2575.577850069528
One electron energy = -4087.446438639239
Coulomb energy = 1373.620620828604
Exchange-Corr. energy = -122.281356386813
Nuclear repulsion energy = 260.529324127921
Numeric. integr. density = 60.999999957607
Total iterative time = 96.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.704674D-01
MO Center= -2.0D+00, 1.7D-01, 6.6D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714854 2 S s 123 -0.361620 2 S s
125 0.277000 2 S s 122 -0.220684 2 S s
30 0.134994 1 Zn dxx 121 0.102459 2 S s
154 0.064025 2 S dyy 33 -0.060483 1 Zn dyy
35 -0.060765 1 Zn dzz 139 0.055779 2 S px
Vector 21 Occ=1.000000D+00 E=-8.944907D-01
MO Center= 1.8D+00, 1.5D-01, 1.2D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658143 3 S s 160 -0.341173 3 S s
162 0.296652 3 S s 159 -0.214069 3 S s
30 0.210055 1 Zn dxx 33 -0.101607 1 Zn dyy
124 -0.099946 2 S s 35 -0.098342 1 Zn dzz
158 0.098779 3 S s 188 0.069290 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.713484D-01
MO Center= 1.3D-02, 1.6D-01, -7.6D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631583 1 Zn dxz 50 0.221710 1 Zn dxz
141 -0.042221 2 S pz 178 0.034296 3 S pz
44 0.033424 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.706009D-01
MO Center= 6.4D-03, 1.6D-01, 8.9D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631568 1 Zn dxy 49 0.224294 1 Zn dxy
140 -0.047373 2 S py 43 0.033798 1 Zn dxy
177 0.025423 3 S py
Vector 24 Occ=1.000000D+00 E=-7.688149D-01
MO Center= 1.9D-02, 1.6D-01, -2.5D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884080 1 Zn dyy 35 -0.759674 1 Zn dzz
30 -0.118482 1 Zn dxx 51 0.111113 1 Zn dyy
53 -0.091473 1 Zn dzz 161 0.027836 3 S s
Vector 25 Occ=1.000000D+00 E=-7.687231D-01
MO Center= 1.7D-02, 1.6D-01, -1.1D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658907 1 Zn dyz 52 0.204360 1 Zn dyz
46 0.035407 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.639248D-01
MO Center= 1.0D-01, 1.6D-01, 3.1D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.873430 1 Zn dxx 35 -0.564401 1 Zn dzz
33 -0.340917 1 Zn dyy 161 -0.197662 3 S s
124 -0.122936 2 S s 48 0.104343 1 Zn dxx
160 0.096486 3 S s 53 -0.084563 1 Zn dzz
139 0.082092 2 S px 159 0.062354 3 S s
Vector 27 Occ=1.000000D+00 E=-5.839904D-01
MO Center= -1.2D+00, 1.6D-01, 1.2D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437651 2 S px 4 -0.337030 1 Zn s
136 0.217224 2 S px 125 -0.192561 2 S s
3 -0.163750 1 Zn s 35 0.161816 1 Zn dzz
33 0.152952 1 Zn dyy 129 -0.150928 2 S px
176 -0.145084 3 S px 162 -0.142301 3 S s
Vector 28 Occ=1.000000D+00 E=-5.615501D-01
MO Center= -2.1D+00, 1.7D-01, -1.3D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631482 2 S py 137 0.304930 2 S py
143 0.249709 2 S py 130 -0.207537 2 S py
31 0.192573 1 Zn dxy 127 -0.109045 2 S py
134 -0.076949 2 S py 152 0.055758 2 S dxy
16 0.036703 1 Zn py 55 -0.033634 1 Zn dxy
Vector 29 Occ=1.000000D+00 E=-5.461187D-01
MO Center= -2.1D+00, 1.7D-01, 1.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620791 2 S pz 138 0.301506 2 S pz
144 0.259985 2 S pz 131 -0.204864 2 S pz
32 0.168043 1 Zn dxz 128 -0.107818 2 S pz
135 -0.079291 2 S pz 178 0.059734 3 S pz
153 0.053672 2 S dxz 181 0.042557 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.308368D-01
MO Center= 1.1D+00, 1.5D-01, -6.4D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.453878 3 S px 139 0.289105 2 S px
173 0.234718 3 S px 179 0.171752 3 S px
166 -0.161370 3 S px 162 0.143443 3 S s
4 0.142341 1 Zn s 136 0.141410 2 S px
161 0.132568 3 S s 15 -0.116199 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.897732D-01
MO Center= 2.0D+00, 1.5D-01, -5.8D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595623 3 S pz 175 0.291730 3 S pz
181 0.285931 3 S pz 32 -0.204097 1 Zn dxz
168 -0.198781 3 S pz 165 -0.105005 3 S pz
141 -0.082519 2 S pz 172 -0.079369 3 S pz
17 0.051957 1 Zn pz 190 -0.048509 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.924703D-01
MO Center= 2.0D+00, 1.5D-01, 1.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556045 3 S py 180 0.331334 3 S py
174 0.268382 3 S py 167 -0.187007 3 S py
31 -0.177872 1 Zn dxy 164 -0.099183 3 S py
16 0.083493 1 Zn py 171 -0.083186 3 S py
19 0.073247 1 Zn py 140 -0.050595 2 S py
Vector 33 Occ=0.000000D+00 E=-2.632301D-01
MO Center= -5.7D-02, 1.6D-01, 8.9D-11, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474443 1 Zn s 139 0.323188 2 S px
176 -0.322927 3 S px 7 -0.316764 1 Zn s
30 -0.278814 1 Zn dxx 124 0.226994 2 S s
142 0.227628 2 S px 179 -0.206872 3 S px
161 0.191429 3 S s 173 -0.158027 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108907D-01
MO Center= -2.3D-02, 1.6D-01, 4.9D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585329 1 Zn pz 17 0.391978 1 Zn pz
20 0.329208 1 Zn pz 178 -0.191883 3 S pz
141 -0.177626 2 S pz 144 -0.161029 2 S pz
181 -0.161333 3 S pz 153 0.160181 2 S dxz
190 -0.130173 3 S dxz 175 -0.091182 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106725D-01
MO Center= 9.6D-03, 1.6D-01, -4.9D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.586943 1 Zn py 16 0.391028 1 Zn py
19 0.327528 1 Zn py 177 -0.221637 3 S py
180 -0.193098 3 S py 140 -0.176771 2 S py
152 0.169058 2 S dxy 143 -0.165835 2 S py
189 -0.112493 3 S dxy 174 -0.103492 3 S py
Vector 36 Occ=0.000000D+00 E=-1.294012D-01
MO Center= -1.4D+00, 1.6D-01, -1.7D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.394203 2 S s 7 -1.075296 1 Zn s
8 0.798878 1 Zn s 4 0.598116 1 Zn s
133 0.409367 2 S px 169 0.374834 3 S s
142 0.347270 2 S px 5 0.251873 1 Zn s
24 0.223706 1 Zn px 124 -0.213793 2 S s
Vector 37 Occ=0.000000D+00 E=-1.170253D-01
MO Center= 8.9D-01, 1.5D-01, -2.9D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545576 1 Zn px 169 0.492150 3 S s
8 0.404713 1 Zn s 162 -0.371152 3 S s
24 0.328506 1 Zn px 7 -0.267304 1 Zn s
161 -0.230442 3 S s 125 0.222760 2 S s
4 0.221313 1 Zn s 124 0.217199 2 S s
Vector 38 Occ=0.000000D+00 E=-9.015036D-02
MO Center= -8.2D-01, 1.6D-01, 4.6D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.786567 1 Zn py 134 0.515428 2 S py
25 -0.320231 1 Zn py 16 -0.188147 1 Zn py
152 -0.165445 2 S dxy 19 -0.155647 1 Zn py
171 0.149525 3 S py 140 -0.121376 2 S py
55 0.102584 1 Zn dxy 189 0.083287 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.959574D-02
MO Center= -6.2D-01, 1.6D-01, -3.0D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.805331 1 Zn pz 135 0.475479 2 S pz
26 -0.339759 1 Zn pz 17 -0.186376 1 Zn pz
172 0.184844 3 S pz 20 -0.154360 1 Zn pz
153 -0.150438 2 S dxz 141 -0.114702 2 S pz
190 0.098584 3 S dxz 178 -0.071245 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.238534D-02
MO Center= -1.3D+00, 1.6D-01, -3.6D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675329 2 S px 132 1.459668 2 S s
169 -1.357340 3 S s 24 1.171155 1 Zn px
7 0.573224 1 Zn s 8 -0.511396 1 Zn s
179 0.487631 3 S px 59 -0.400970 1 Zn dzz
170 -0.386699 3 S px 57 -0.344294 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.933977D-02
MO Center= 2.3D-01, 1.6D-01, -6.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.231942 2 S pz 172 -1.004086 3 S pz
144 -0.309019 2 S pz 181 0.285846 3 S pz
29 -0.268372 1 Zn pz 56 0.192918 1 Zn dxz
141 -0.150130 2 S pz 178 0.144395 3 S pz
153 -0.092993 2 S dxz 138 -0.086319 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.848689D-02
MO Center= 2.4D-01, 1.6D-01, 1.2D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.275732 2 S py 171 -0.935412 3 S py
28 -0.382526 1 Zn py 143 -0.304332 2 S py
180 0.298437 3 S py 55 0.199009 1 Zn dxy
140 -0.149229 2 S py 177 0.147980 3 S py
152 -0.102752 2 S dxy 137 -0.087002 2 S py
Vector 43 Occ=0.000000D+00 E=-5.644866D-02
MO Center= 1.5D+00, 1.5D-01, -6.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.258028 2 S s 169 -4.800833 3 S s
24 4.189693 1 Zn px 170 2.532259 3 S px
133 1.760678 2 S px 142 0.797849 2 S px
27 0.555417 1 Zn px 8 -0.401581 1 Zn s
15 0.370177 1 Zn px 7 0.316110 1 Zn s
Vector 44 Occ=0.000000D+00 E=-4.243133D-02
MO Center= -1.1D-01, 1.6D-01, -7.9D-12, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.664802 1 Zn dyz 155 0.363023 2 S dyz
192 0.203380 3 S dyz 52 -0.167099 1 Zn dyz
40 -0.146070 1 Zn dyz 34 -0.115793 1 Zn dyz
149 0.088002 2 S dyz 116 -0.053998 1 Zn gyyyz
118 -0.054043 1 Zn gyzzz 186 0.053661 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.190915D-02
MO Center= -1.3D-01, 1.6D-01, 6.1D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.855149 1 Zn dyy 59 -0.799554 1 Zn dzz
132 -0.734636 2 S s 169 0.528385 3 S s
24 -0.475632 1 Zn px 133 -0.305629 2 S px
170 -0.251149 3 S px 156 -0.186287 2 S dzz
154 0.174983 2 S dyy 27 -0.101447 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.474685D-02
MO Center= -6.3D-01, 1.6D-01, -2.4D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.400188 1 Zn s 8 -3.547092 1 Zn s
169 1.848157 3 S s 54 -1.609732 1 Zn dxx
59 -1.145878 1 Zn dzz 57 -1.121545 1 Zn dyy
133 -0.972290 2 S px 132 0.929099 2 S s
142 0.733317 2 S px 179 -0.722243 3 S px
Vector 47 Occ=0.000000D+00 E=-2.146337D-02
MO Center= 6.0D-01, 1.6D-01, -3.9D-08, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.377952 3 S s 27 2.322369 1 Zn px
132 2.097934 2 S s 7 -1.270522 1 Zn s
125 -1.044448 2 S s 162 0.716412 3 S s
170 -0.687019 3 S px 8 0.670550 1 Zn s
54 0.438612 1 Zn dxx 179 0.351266 3 S px
Vector 48 Occ=0.000000D+00 E=-2.000090D-02
MO Center= 2.4D-01, 1.6D-01, 2.7D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.963708 3 S pz 29 -1.628460 1 Zn pz
135 1.554866 2 S pz 181 -0.644077 3 S pz
26 -0.515061 1 Zn pz 144 -0.304718 2 S pz
56 0.208514 1 Zn dxz 153 -0.166140 2 S dxz
178 -0.127056 3 S pz 141 -0.096473 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.892049D-02
MO Center= 3.7D-01, 1.5D-01, -2.1D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.056528 3 S py 28 -1.608457 1 Zn py
134 1.447100 2 S py 180 -0.742949 3 S py
25 -0.501556 1 Zn py 55 0.281578 1 Zn dxy
143 -0.236581 2 S py 152 -0.186188 2 S dxy
177 -0.143404 3 S py 174 -0.092683 3 S py
Vector 50 Occ=0.000000D+00 E=-2.072690D-03
MO Center= 5.9D-02, 1.6D-01, 9.9D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.256857 1 Zn dxy 143 0.843485 2 S py
180 -0.794870 3 S py 134 -0.581526 2 S py
152 -0.481238 2 S dxy 189 -0.323261 3 S dxy
25 0.257679 1 Zn py 31 -0.195958 1 Zn dxy
28 0.177421 1 Zn py 146 -0.154426 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.751580D-03
MO Center= 4.1D-02, 1.6D-01, -9.7D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.264494 1 Zn dxz 144 0.840092 2 S pz
181 -0.812885 3 S pz 135 -0.485336 2 S pz
153 -0.457359 2 S dxz 190 -0.367704 3 S dxz
32 -0.195319 1 Zn dxz 147 -0.149350 2 S dxz
29 0.138264 1 Zn pz 26 0.132377 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.149866D-02
MO Center= -1.3D-01, 1.6D-01, 2.1D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.169580 1 Zn s 169 -10.030369 3 S s
132 -6.854395 2 S s 170 3.877442 3 S px
133 -3.764446 2 S px 8 -1.656229 1 Zn s
24 1.277912 1 Zn px 57 -0.991679 1 Zn dyy
59 -0.969708 1 Zn dzz 179 0.750491 3 S px
Vector 53 Occ=0.000000D+00 E= 3.474080D-02
MO Center= 3.6D-01, 1.6D-01, 2.0D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.575825 2 S s 24 5.062720 1 Zn px
7 -4.815617 1 Zn s 169 -3.506659 3 S s
142 1.862293 2 S px 179 1.667791 3 S px
27 1.456014 1 Zn px 170 -1.211094 3 S px
125 1.062181 2 S s 15 0.972501 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.679279D-02
MO Center= 1.8D-02, 1.5D-01, -1.9D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.674683 1 Zn py 16 -0.911841 1 Zn py
171 -0.750399 3 S py 19 -0.743035 1 Zn py
134 -0.660041 2 S py 28 -0.617044 1 Zn py
13 -0.304485 1 Zn py 88 0.278345 1 Zn fyzz
86 0.275718 1 Zn fyyy 81 0.236330 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.825889D-02
MO Center= 2.6D-02, 1.6D-01, 1.7D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.681070 1 Zn pz 17 -0.910524 1 Zn pz
20 -0.741917 1 Zn pz 172 -0.738316 3 S pz
135 -0.683483 2 S pz 29 -0.606578 1 Zn pz
14 -0.304331 1 Zn pz 89 0.278347 1 Zn fzzz
87 0.275787 1 Zn fyyz 82 0.235822 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.425170D-02
MO Center= -1.7D+00, 1.7D-01, 1.4D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.215949 1 Zn px 169 -14.257128 3 S s
132 14.142049 2 S s 133 5.570162 2 S px
170 4.260549 3 S px 7 2.252372 1 Zn s
162 -1.336906 3 S s 179 1.246478 3 S px
59 -1.031576 1 Zn dzz 57 -0.996597 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.871268D-02
MO Center= 1.8D+00, 1.5D-01, -6.1D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.994056 3 S s 24 6.788917 1 Zn px
132 5.689107 2 S s 170 3.899286 3 S px
7 -2.941109 1 Zn s 162 2.451787 3 S s
125 2.336942 2 S s 57 2.275391 1 Zn dyy
59 2.278843 1 Zn dzz 142 2.103206 2 S px
Vector 58 Occ=0.000000D+00 E= 1.342165D-01
MO Center= -1.6D+00, 1.7D-01, -1.6D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.452812 2 S dyz 58 -0.494545 1 Zn dyz
192 -0.435511 3 S dyz 149 0.333030 2 S dyz
84 -0.125964 1 Zn fxyz 186 -0.092692 3 S dyz
52 0.038678 1 Zn dyz 40 0.036103 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.348147D-01
MO Center= -1.7D+00, 1.7D-01, 3.4D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.745254 2 S dyy 156 -0.708857 2 S dzz
7 0.538113 1 Zn s 57 -0.417104 1 Zn dyy
142 -0.253441 2 S px 169 -0.245311 3 S s
162 -0.234080 3 S s 193 0.226430 3 S dzz
179 0.219754 3 S px 4 -0.199610 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.588071D-01
MO Center= -1.8D+00, 1.6D-01, -5.4D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758090 2 S py 134 -2.448604 2 S py
140 -0.815933 2 S py 180 -0.811502 3 S py
28 0.481374 1 Zn py 152 -0.392490 2 S dxy
171 0.393964 3 S py 177 0.332431 3 S py
49 0.146987 1 Zn dxy 25 0.133557 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619482D-01
MO Center= -1.4D+00, 1.6D-01, 5.2D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.641573 2 S pz 135 -2.269020 2 S pz
181 -1.199416 3 S pz 141 -0.791798 2 S pz
172 0.755668 3 S pz 178 0.420611 3 S pz
29 0.356021 1 Zn pz 153 -0.334448 2 S dxz
50 0.148619 1 Zn dxz 138 -0.124712 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755333D-01
MO Center= -4.5D-01, 1.6D-01, 3.2D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.688601 1 Zn s 54 -7.926377 1 Zn dxx
57 -3.927755 1 Zn dyy 59 -3.912503 1 Zn dzz
142 3.699951 2 S px 179 -3.142562 3 S px
8 -3.045736 1 Zn s 162 3.034581 3 S s
125 2.550677 2 S s 132 2.390524 2 S s
Vector 63 Occ=0.000000D+00 E= 1.925472D-01
MO Center= 1.3D+00, 1.5D-01, -8.8D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.573996 3 S pz 172 2.406873 3 S pz
135 1.276811 2 S pz 144 -1.005485 2 S pz
29 -0.850051 1 Zn pz 178 0.729234 3 S pz
190 -0.635900 3 S dxz 153 0.596274 2 S dxz
141 0.273766 2 S pz 56 0.221206 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.989743D-01
MO Center= 1.6D+00, 1.5D-01, 5.4D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.727003 3 S py 171 -2.440390 3 S py
134 -0.931724 2 S py 177 -0.796232 3 S py
28 0.777650 1 Zn py 189 0.617996 3 S dxy
152 -0.592563 2 S dxy 143 0.569283 2 S py
55 -0.373034 1 Zn dxy 25 0.183167 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.235943D-01
MO Center= 1.7D+00, 1.5D-01, 4.5D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.484582 3 S dyz 58 -0.662746 1 Zn dyz
155 0.405926 2 S dyz 186 0.328837 3 S dyz
149 0.100489 2 S dyz 84 0.093281 1 Zn fxyz
52 0.071063 1 Zn dyz 40 0.049051 1 Zn dyz
109 0.025636 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.275891D-01
MO Center= 1.8D+00, 1.5D-01, 5.2D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.238883 3 S s 24 -0.951995 1 Zn px
7 -0.946385 1 Zn s 193 -0.756393 3 S dzz
191 0.723312 3 S dyy 132 -0.649304 2 S s
59 0.563030 1 Zn dzz 179 -0.513152 3 S px
142 -0.310459 2 S px 156 -0.193835 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.398909D-01
MO Center= 4.4D-01, 1.6D-01, 1.1D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.611640 1 Zn px 169 -14.371474 3 S s
132 12.177463 2 S s 179 4.275954 3 S px
142 3.494678 2 S px 162 -1.874642 3 S s
27 1.672403 1 Zn px 170 1.603789 3 S px
133 1.293622 2 S px 7 1.037296 1 Zn s
Vector 68 Occ=0.000000D+00 E= 2.568932D-01
MO Center= -1.7D-01, 1.6D-01, -2.6D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.684166 2 S pz 181 1.451409 3 S pz
172 -1.259824 3 S pz 135 -1.247636 2 S pz
153 0.987163 2 S dxz 190 -0.760606 3 S dxz
56 0.488882 1 Zn dxz 17 -0.476534 1 Zn pz
29 0.476597 1 Zn pz 178 -0.457953 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.570732D-01
MO Center= -2.5D-01, 1.6D-01, 2.0D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.769800 2 S py 180 1.381845 3 S py
134 -1.263605 2 S py 171 -1.265668 3 S py
152 1.027814 2 S dxy 55 0.775985 1 Zn dxy
189 -0.674514 3 S dxy 177 -0.489990 3 S py
28 0.484347 1 Zn py 16 -0.462044 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.792949D-01
MO Center= -4.8D-01, 1.6D-01, -6.7D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.083452 1 Zn s 169 -9.580750 3 S s
125 4.928849 2 S s 24 4.771526 1 Zn px
132 -3.969593 2 S s 170 3.912347 3 S px
57 -2.571972 1 Zn dyy 59 -2.568831 1 Zn dzz
124 -1.667605 2 S s 133 -1.562723 2 S px
Vector 71 Occ=0.000000D+00 E= 3.023954D-01
MO Center= 5.0D-01, 1.6D-01, -8.3D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.216859 1 Zn px 132 8.905637 2 S s
7 -8.330511 1 Zn s 162 -6.212410 3 S s
125 5.006659 2 S s 133 3.190428 2 S px
169 -2.066636 3 S s 161 1.956215 3 S s
188 1.599169 3 S dxx 57 1.336482 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.680410D-01
MO Center= 3.5D-01, 1.6D-01, 8.7D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.675737 1 Zn dxz 181 -1.785545 3 S pz
144 1.506064 2 S pz 50 -1.227637 1 Zn dxz
190 1.084359 3 S dxz 153 0.839659 2 S dxz
172 0.598300 3 S pz 32 0.562701 1 Zn dxz
135 -0.449711 2 S pz 38 -0.335011 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.712753D-01
MO Center= 5.5D-01, 1.5D-01, -7.9D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.615690 1 Zn dxy 180 -1.804358 3 S py
143 1.425122 2 S py 49 -1.247606 1 Zn dxy
189 1.149343 3 S dxy 152 0.747630 2 S dxy
171 0.616848 3 S py 31 0.575775 1 Zn dxy
134 -0.408069 2 S py 37 -0.336104 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.894032D-01
MO Center= -1.5D-01, 1.6D-01, -3.3D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.481254 1 Zn dxx 4 2.539091 1 Zn s
5 2.384866 1 Zn s 169 -2.133606 3 S s
132 -1.761147 2 S s 57 1.653389 1 Zn dyy
59 1.631356 1 Zn dzz 133 -1.248590 2 S px
170 1.240500 3 S px 162 -1.013365 3 S s
Vector 75 Occ=0.000000D+00 E= 5.020678D-01
MO Center= 1.6D-02, 1.6D-01, -1.4D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709842 1 Zn dyz 58 -1.548302 1 Zn dyz
34 -1.363285 1 Zn dyz 40 0.659031 1 Zn dyz
109 0.275741 1 Zn gxxyz 116 0.275361 1 Zn gyyyz
118 0.274990 1 Zn gyzzz 46 -0.218598 1 Zn dyz
103 0.025124 1 Zn gyzzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.247722D-01
MO Center= 1.5D+00, 1.5D-01, -8.5D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.639495 3 S s 160 -0.329239 3 S s
162 0.276416 3 S s 30 0.224908 1 Zn dxx
159 -0.203269 3 S s 124 0.189776 2 S s
35 -0.104961 1 Zn dzz 33 -0.103862 1 Zn dyy
123 -0.099775 2 S s 125 0.097146 2 S s
Vector 21 Occ=1.000000D+00 E=-8.947839D-01
MO Center= -1.5D+00, 1.6D-01, -9.7D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.633623 2 S s 123 -0.327635 2 S s
125 0.282487 2 S s 161 -0.249086 3 S s
122 -0.209084 2 S s 160 0.125794 3 S s
30 0.123850 1 Zn dxx 121 0.096136 2 S s
162 -0.088504 3 S s 159 0.078204 3 S s
Vector 22 Occ=1.000000D+00 E=-7.701550D-01
MO Center= 2.4D-02, 1.6D-01, 1.3D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631858 1 Zn dxy 49 0.226147 1 Zn dxy
177 0.043114 3 S py 43 0.033914 1 Zn dxy
140 -0.025403 2 S py
Vector 23 Occ=1.000000D+00 E=-7.683677D-01
MO Center= 1.6D-02, 1.6D-01, -1.6D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.869022 1 Zn dyy 35 -0.782424 1 Zn dzz
51 0.109362 1 Zn dyy 53 -0.095407 1 Zn dzz
30 -0.082079 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.683122D-01
MO Center= 1.7D-02, 1.6D-01, 3.4D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658642 1 Zn dyz 52 0.205669 1 Zn dyz
46 0.035573 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.663660D-01
MO Center= 1.7D-02, 1.6D-01, -1.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.633083 1 Zn dxz 50 0.226877 1 Zn dxz
44 0.034025 1 Zn dxz 178 0.033179 3 S pz
141 -0.030057 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.619712D-01
MO Center= -7.7D-03, 1.6D-01, 7.1D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.876293 1 Zn dxx 35 -0.533515 1 Zn dzz
33 -0.379346 1 Zn dyy 124 -0.174942 2 S s
161 -0.163192 3 S s 48 0.106489 1 Zn dxx
123 0.085595 2 S s 53 -0.082205 1 Zn dzz
160 0.077907 3 S s 176 -0.065550 3 S px
Vector 27 Occ=1.000000D+00 E=-5.736906D-01
MO Center= -3.0D-01, 1.6D-01, 2.3D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356199 1 Zn s 139 -0.321299 2 S px
176 0.262516 3 S px 3 0.176270 1 Zn s
125 0.169925 2 S s 136 -0.169615 2 S px
35 -0.158628 1 Zn dzz 162 0.157347 3 S s
33 -0.151482 1 Zn dyy 173 0.135527 3 S px
Vector 28 Occ=1.000000D+00 E=-5.292996D-01
MO Center= 2.6D-01, 1.6D-01, -3.4D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418040 3 S px 139 0.367128 2 S px
173 0.208923 3 S px 136 0.190495 2 S px
142 0.153134 2 S px 179 0.149128 3 S px
166 -0.144448 3 S px 15 -0.129586 1 Zn px
129 -0.129355 2 S px 162 0.129753 3 S s
Vector 29 Occ=1.000000D+00 E=-5.267872D-01
MO Center= 2.0D+00, 1.5D-01, 5.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616220 3 S py 174 0.296487 3 S py
180 0.262623 3 S py 167 -0.203056 3 S py
31 -0.186559 1 Zn dxy 164 -0.106844 3 S py
171 -0.079797 3 S py 189 -0.058824 3 S dxy
16 0.051425 1 Zn py 19 0.046285 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.666941D-01
MO Center= 5.2D-01, 1.6D-01, -1.1D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452828 3 S pz 141 0.337116 2 S pz
181 0.242900 3 S pz 175 0.218473 3 S pz
144 0.197929 2 S pz 138 0.164059 2 S pz
168 -0.151044 3 S pz 131 -0.113391 2 S pz
17 0.095667 1 Zn pz 20 0.084740 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.247254D-01
MO Center= -5.5D-01, 1.6D-01, -9.3D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.467276 2 S pz 178 -0.368492 3 S pz
32 0.255523 1 Zn dxz 144 0.256319 2 S pz
138 0.228239 2 S pz 181 -0.183442 3 S pz
175 -0.178630 3 S pz 131 -0.156567 2 S pz
168 0.122576 3 S pz 128 -0.083051 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.097838D-01
MO Center= -2.0D+00, 1.7D-01, 1.0D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564000 2 S py 143 0.335019 2 S py
137 0.274130 2 S py 130 -0.189739 2 S py
31 0.183947 1 Zn dxy 127 -0.100735 2 S py
134 -0.085268 2 S py 16 0.068716 1 Zn py
177 -0.066759 3 S py 19 0.060300 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.598876D-01
MO Center= -4.8D-02, 1.6D-01, 5.9D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484780 1 Zn s 7 -0.359542 1 Zn s
139 0.326528 2 S px 176 -0.320406 3 S px
30 -0.290290 1 Zn dxx 142 0.240829 2 S px
124 0.213251 2 S s 179 -0.206441 3 S px
161 0.202404 3 S s 136 0.158192 2 S px
Vector 34 Occ=0.000000D+00 E=-2.116900D-01
MO Center= -4.3D-02, 1.6D-01, -5.5D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.586340 1 Zn py 16 0.397203 1 Zn py
19 0.332756 1 Zn py 140 -0.211931 2 S py
143 -0.205459 2 S py 177 -0.186885 3 S py
180 -0.163176 3 S py 189 -0.145303 3 S dxy
152 0.126478 2 S dxy 137 -0.099558 2 S py
Vector 35 Occ=0.000000D+00 E=-2.056708D-01
MO Center= -3.2D-02, 1.6D-01, 4.8D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.600316 1 Zn pz 17 0.392321 1 Zn pz
20 0.328989 1 Zn pz 144 -0.211506 2 S pz
141 -0.208255 2 S pz 178 -0.207771 3 S pz
181 -0.188101 3 S pz 153 0.133482 2 S dxz
190 -0.122277 3 S dxz 138 -0.098109 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.265216D-01
MO Center= -8.7D-01, 1.6D-01, 3.6D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.094173 2 S s 7 -0.967808 1 Zn s
8 0.888960 1 Zn s 4 0.604031 1 Zn s
169 0.558619 3 S s 133 0.346892 2 S px
142 0.292053 2 S px 179 -0.236625 3 S px
5 0.235429 1 Zn s 170 -0.227620 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164662D-01
MO Center= 4.9D-01, 1.6D-01, 3.4D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572297 1 Zn px 169 0.558352 3 S s
162 -0.348212 3 S s 125 0.271497 2 S s
132 -0.254603 2 S s 8 0.245663 1 Zn s
161 -0.244536 3 S s 24 0.241775 1 Zn px
124 0.216261 2 S s 7 -0.204980 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.912076D-02
MO Center= -1.6D-01, 1.6D-01, 4.2D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.829799 1 Zn py 134 0.370875 2 S py
25 -0.303313 1 Zn py 171 0.252633 3 S py
16 -0.194282 1 Zn py 19 -0.160859 1 Zn py
189 0.121839 3 S dxy 152 -0.108794 2 S dxy
140 -0.102472 2 S py 177 -0.083627 3 S py
Vector 39 Occ=0.000000D+00 E=-8.844682D-02
MO Center= -4.4D-01, 1.6D-01, -7.1D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.842944 1 Zn pz 135 0.422052 2 S pz
26 -0.309022 1 Zn pz 17 -0.191353 1 Zn pz
172 0.185392 3 S pz 20 -0.158622 1 Zn pz
153 -0.117897 2 S dxz 141 -0.106212 2 S pz
190 0.095843 3 S dxz 178 -0.072123 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.144087D-02
MO Center= -9.7D-01, 1.6D-01, 7.4D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.590969 2 S px 132 0.955733 2 S s
169 -0.923032 3 S s 24 0.756262 1 Zn px
170 -0.606139 3 S px 179 0.443734 3 S px
7 0.406918 1 Zn s 8 -0.377987 1 Zn s
59 -0.371558 1 Zn dzz 57 -0.347071 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.810959D-02
MO Center= 4.9D-02, 1.6D-01, 4.5D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.217647 2 S py 171 -1.095062 3 S py
143 -0.376833 2 S py 180 0.284162 3 S py
55 0.197521 1 Zn dxy 140 -0.157020 2 S py
177 0.144573 3 S py 189 -0.101644 3 S dxy
137 -0.088218 2 S py 174 0.081835 3 S py
Vector 42 Occ=0.000000D+00 E=-5.606258D-02
MO Center= 9.4D-02, 1.6D-01, -1.8D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.301911 2 S pz 172 -1.037876 3 S pz
144 -0.399873 2 S pz 181 0.322085 3 S pz
29 -0.221076 1 Zn pz 56 0.184297 1 Zn dxz
141 -0.153228 2 S pz 178 0.141046 3 S pz
138 -0.088644 2 S pz 190 -0.082416 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.504737D-02
MO Center= 1.1D+00, 1.5D-01, 1.3D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.295867 2 S s 169 -5.176510 3 S s
24 4.394257 1 Zn px 170 2.494179 3 S px
133 2.097648 2 S px 142 0.640100 2 S px
27 0.496295 1 Zn px 179 0.422400 3 S px
15 0.365341 1 Zn px 59 0.208747 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.971050D-02
MO Center= 5.2D-02, 1.6D-01, -6.6D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697808 1 Zn dyz 192 0.260785 3 S dyz
155 0.215485 2 S dyz 52 -0.164502 1 Zn dyz
40 -0.146392 1 Zn dyz 34 -0.121495 1 Zn dyz
186 0.066109 3 S dyz 116 -0.054021 1 Zn gyyyz
118 -0.054053 1 Zn gyzzz 149 0.054149 2 S dyz
Vector 45 Occ=0.000000D+00 E=-3.934857D-02
MO Center= 5.0D-02, 1.6D-01, -4.9D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.170933 2 S s 59 -0.989975 1 Zn dzz
7 0.938068 1 Zn s 8 -0.696357 1 Zn s
24 0.689231 1 Zn px 57 0.654334 1 Zn dyy
169 -0.589152 3 S s 170 0.516070 3 S px
54 -0.302041 1 Zn dxx 133 0.230754 2 S px
Vector 46 Occ=0.000000D+00 E=-3.313833D-02
MO Center= -3.8D-01, 1.6D-01, 7.3D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.127951 1 Zn s 8 -3.530190 1 Zn s
54 -1.617216 1 Zn dxx 132 1.591823 2 S s
169 1.421722 3 S s 57 -1.252644 1 Zn dyy
59 -0.912271 1 Zn dzz 142 0.791910 2 S px
179 -0.725700 3 S px 133 -0.562871 2 S px
Vector 47 Occ=0.000000D+00 E=-1.943203D-02
MO Center= 7.5D-02, 1.6D-01, -1.2D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.831717 3 S py 134 1.781020 2 S py
28 -1.640300 1 Zn py 25 -0.557522 1 Zn py
180 -0.498754 3 S py 143 -0.493658 2 S py
189 0.126897 3 S dxy 177 -0.117059 3 S py
152 -0.115574 2 S dxy 140 -0.113336 2 S py
Vector 48 Occ=0.000000D+00 E=-1.907995D-02
MO Center= 3.7D-01, 1.6D-01, -9.4D-08, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.362114 1 Zn px 169 -2.331379 3 S s
132 2.027780 2 S s 125 -0.992838 2 S s
162 0.788056 3 S s 170 -0.612115 3 S px
7 -0.529272 1 Zn s 133 -0.382088 2 S px
8 0.361633 1 Zn s 179 0.259496 3 S px
Vector 49 Occ=0.000000D+00 E=-1.792190D-02
MO Center= 2.7D-01, 1.6D-01, 1.9D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.980941 3 S pz 135 1.690789 2 S pz
29 -1.632430 1 Zn pz 181 -0.620028 3 S pz
26 -0.556656 1 Zn pz 144 -0.437858 2 S pz
178 -0.122568 3 S pz 153 -0.120429 2 S dxz
190 0.107089 3 S dxz 141 -0.102497 2 S pz
Vector 50 Occ=0.000000D+00 E=-2.538128D-04
MO Center= 3.4D-02, 1.6D-01, 9.6D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.314248 1 Zn dxy 180 -0.864739 3 S py
143 0.846258 2 S py 189 -0.425282 3 S dxy
152 -0.367574 2 S dxy 171 0.336689 3 S py
134 -0.284995 2 S py 31 -0.201667 1 Zn dxy
183 -0.145058 3 S dxy 146 -0.129251 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.745411D-03
MO Center= 2.8D-02, 1.6D-01, -1.3D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.364591 1 Zn dxz 181 -0.887239 3 S pz
144 0.872781 2 S pz 153 -0.396700 2 S dxz
135 -0.373942 2 S pz 190 -0.364389 3 S dxz
172 0.244303 3 S pz 32 -0.195435 1 Zn dxz
147 -0.136052 2 S dxz 184 -0.131510 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.179981D-02
MO Center= -2.2D-01, 1.6D-01, 4.3D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.387920 1 Zn s 169 -9.413676 3 S s
132 -7.556988 2 S s 133 -3.940749 2 S px
170 3.762455 3 S px 8 -1.719085 1 Zn s
59 -1.017547 1 Zn dzz 57 -0.992427 1 Zn dyy
24 0.693613 1 Zn px 179 0.684492 3 S px
Vector 53 Occ=0.000000D+00 E= 3.803723D-02
MO Center= 3.7D-01, 1.6D-01, 2.4D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.239429 2 S s 24 5.861935 1 Zn px
169 -4.383086 3 S s 7 -3.751642 1 Zn s
142 1.900234 2 S px 179 1.777830 3 S px
27 1.501404 1 Zn px 162 -1.031823 3 S s
15 0.999744 1 Zn px 125 0.998570 2 S s
Vector 54 Occ=0.000000D+00 E= 4.644448D-02
MO Center= 5.0D-02, 1.5D-01, -2.0D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.676315 1 Zn py 16 -0.907024 1 Zn py
19 -0.739266 1 Zn py 134 -0.696309 2 S py
171 -0.695578 3 S py 28 -0.628183 1 Zn py
13 -0.303423 1 Zn py 88 0.276599 1 Zn fyzz
86 0.274484 1 Zn fyyy 81 0.233572 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.847555D-02
MO Center= 3.4D-02, 1.6D-01, 1.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.676862 1 Zn pz 17 -0.913144 1 Zn pz
20 -0.744282 1 Zn pz 172 -0.718545 3 S pz
135 -0.684874 2 S pz 29 -0.623123 1 Zn pz
14 -0.305022 1 Zn pz 89 0.277363 1 Zn fzzz
87 0.275247 1 Zn fyyz 82 0.236337 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.766800D-02
MO Center= -7.1D-01, 1.6D-01, 5.3D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.187160 1 Zn px 169 -15.841380 3 S s
132 14.299215 2 S s 133 5.370838 2 S px
170 5.265156 3 S px 7 2.460832 1 Zn s
18 -0.972994 1 Zn px 179 0.758414 3 S px
27 0.730173 1 Zn px 162 -0.730661 3 S s
Vector 57 Occ=0.000000D+00 E= 9.764687D-02
MO Center= 7.8D-01, 1.5D-01, 6.8D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.658460 3 S s 7 3.631272 1 Zn s
24 -3.252035 1 Zn px 170 -2.724442 3 S px
162 -2.642334 3 S s 125 -2.587078 2 S s
59 -2.528472 1 Zn dzz 132 -2.493547 2 S s
57 -2.474522 1 Zn dyy 142 -2.311696 2 S px
Vector 58 Occ=0.000000D+00 E= 1.680424D-01
MO Center= 5.7D-01, 1.5D-01, -4.9D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.322849 3 S py 171 -1.898497 3 S py
143 -1.755365 2 S py 134 1.278334 2 S py
177 -0.710940 3 S py 140 0.594225 2 S py
189 0.250157 3 S dxy 49 -0.162643 1 Zn dxy
28 0.144388 1 Zn py 174 -0.110835 3 S py
Vector 59 Occ=0.000000D+00 E= 1.748513D-01
MO Center= -7.8D-01, 1.6D-01, 7.9D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.420435 2 S pz 135 -1.949763 2 S pz
181 -1.645784 3 S pz 172 1.176115 3 S pz
141 -0.776165 2 S pz 178 0.550377 3 S pz
153 -0.232374 2 S dxz 29 0.178446 1 Zn pz
50 0.164229 1 Zn dxz 138 -0.115351 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761712D-01
MO Center= -1.9D-01, 1.6D-01, -7.4D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.058546 1 Zn s 54 -7.464092 1 Zn dxx
59 -3.659864 1 Zn dzz 57 -3.584579 1 Zn dyy
142 3.521865 2 S px 179 -3.079849 3 S px
8 -2.857394 1 Zn s 162 2.789469 3 S s
125 2.695178 2 S s 132 2.528945 2 S s
Vector 61 Occ=0.000000D+00 E= 1.777243D-01
MO Center= 8.0D-01, 1.5D-01, 7.4D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.290665 3 S dyz 155 -0.843456 2 S dyz
186 0.285651 3 S dyz 58 -0.207031 1 Zn dyz
149 -0.182243 2 S dyz 84 0.161111 1 Zn fxyz
52 0.026718 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.797435D-01
MO Center= 5.7D-01, 1.6D-01, -2.1D-09, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.904227 1 Zn s 54 -2.797237 1 Zn dxx
57 -1.760422 1 Zn dyy 59 -1.580198 1 Zn dzz
142 1.243176 2 S px 8 -1.157569 1 Zn s
162 0.868913 3 S s 125 0.856759 2 S s
179 -0.741759 3 S px 133 -0.672356 2 S px
Vector 63 Occ=0.000000D+00 E= 1.934294D-01
MO Center= -5.8D-01, 1.6D-01, 1.0D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.278080 2 S py 134 2.205796 2 S py
171 1.772638 3 S py 180 -1.623876 3 S py
28 -0.912590 1 Zn py 140 0.665763 2 S py
152 0.616835 2 S dxy 189 -0.599075 3 S dxy
177 0.448985 3 S py 25 -0.232498 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.026048D-01
MO Center= 7.2D-01, 1.5D-01, -6.1D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.391075 3 S pz 172 2.293946 3 S pz
135 1.711449 2 S pz 144 -1.610435 2 S pz
29 -0.908502 1 Zn pz 178 0.693344 3 S pz
190 -0.583297 3 S dxz 153 0.554603 2 S dxz
141 0.462297 2 S pz 26 -0.233078 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262021D-01
MO Center= -8.6D-01, 1.6D-01, -2.5D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293055 2 S dyz 192 0.832985 3 S dyz
58 -0.721750 1 Zn dyz 149 0.289622 2 S dyz
186 0.191037 3 S dyz 52 0.070121 1 Zn dyz
40 0.052183 1 Zn dyz 84 -0.030885 1 Zn fxyz
109 0.027433 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.270553D-01
MO Center= -8.3D-01, 1.6D-01, 3.4D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.122965 3 S s 7 -0.854545 1 Zn s
24 -0.772033 1 Zn px 156 0.645366 2 S dzz
154 -0.639057 2 S dyy 57 0.517709 1 Zn dyy
132 -0.454716 2 S s 179 -0.444602 3 S px
191 -0.420843 3 S dyy 193 0.410330 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.407571D-01
MO Center= 4.5D-01, 1.6D-01, -3.4D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.577636 1 Zn px 169 -14.240331 3 S s
132 12.228881 2 S s 179 4.257071 3 S px
142 3.508306 2 S px 162 -1.791036 3 S s
27 1.669089 1 Zn px 170 1.554566 3 S px
133 1.325594 2 S px 125 1.043404 2 S s
Vector 68 Occ=0.000000D+00 E= 2.617806D-01
MO Center= 5.4D-02, 1.6D-01, 3.4D-08, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.595137 3 S py 143 1.431902 2 S py
171 -1.222156 3 S py 134 -1.151688 2 S py
189 -0.932602 3 S dxy 152 0.880238 2 S dxy
16 -0.475355 1 Zn py 28 0.449882 1 Zn py
140 -0.422177 2 S py 177 -0.413926 3 S py
Vector 69 Occ=0.000000D+00 E= 2.741378D-01
MO Center= -1.3D-01, 1.6D-01, -8.1D-08, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.468681 2 S pz 181 1.360195 3 S pz
172 -1.097398 3 S pz 135 -1.080300 2 S pz
153 1.000598 2 S dxz 190 -0.868710 3 S dxz
17 -0.464860 1 Zn pz 178 -0.411327 3 S pz
29 0.407478 1 Zn pz 141 -0.384411 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.862674D-01
MO Center= -3.2D-01, 1.6D-01, 4.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.344644 1 Zn s 169 -8.597122 3 S s
132 -6.290038 2 S s 170 3.528660 3 S px
125 3.488074 2 S s 59 -2.723821 1 Zn dzz
57 -2.698415 1 Zn dyy 133 -2.435237 2 S px
24 2.043384 1 Zn px 124 -1.305893 2 S s
Vector 71 Occ=0.000000D+00 E= 3.013999D-01
MO Center= 2.4D-01, 1.6D-01, 4.9D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.064575 1 Zn px 132 7.460964 2 S s
162 -6.471191 3 S s 125 5.932106 2 S s
169 -4.437374 3 S s 7 -3.934682 1 Zn s
133 2.721662 2 S px 161 1.929957 3 S s
188 1.539940 3 S dxx 124 -1.530326 2 S s
Vector 72 Occ=0.000000D+00 E= 3.682408D-01
MO Center= -9.6D-02, 1.6D-01, -8.8D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.691412 1 Zn dxy 180 -1.673665 3 S py
143 1.618595 2 S py 49 -1.254091 1 Zn dxy
152 1.016116 2 S dxy 189 0.918259 3 S dxy
31 0.575533 1 Zn dxy 171 0.528206 3 S py
134 -0.515195 2 S py 37 -0.340558 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.779344D-01
MO Center= 1.9D-01, 1.6D-01, 8.0D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.672236 1 Zn dxz 181 -1.724518 3 S pz
144 1.523547 2 S pz 50 -1.294555 1 Zn dxz
190 1.021894 3 S dxz 153 0.902671 2 S dxz
32 0.597647 1 Zn dxz 172 0.559151 3 S pz
135 -0.460095 2 S pz 38 -0.346755 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.959418D-01
MO Center= 1.6D-02, 1.6D-01, 1.6D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.763344 1 Zn dxx 4 2.575379 1 Zn s
5 2.475154 1 Zn s 169 -2.039669 3 S s
59 1.790484 1 Zn dzz 57 1.777660 1 Zn dyy
132 -1.612233 2 S s 170 1.242409 3 S px
133 -1.059577 2 S px 162 -0.923423 3 S s
Vector 75 Occ=0.000000D+00 E= 5.003428D-01
MO Center= 1.6D-02, 1.6D-01, -2.8D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710205 1 Zn dyz 58 -1.551376 1 Zn dyz
34 -1.364305 1 Zn dyz 40 0.659603 1 Zn dyz
109 0.275788 1 Zn gxxyz 116 0.275303 1 Zn gyyyz
118 0.274985 1 Zn gyzzz 46 -0.218781 1 Zn dyz
94 0.025021 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032022 0.299270 0.000000 0.000887 0.000002 -0.000000
2 S -4.197677 0.316948 0.000000 -0.000914 0.000002 -0.000000
3 S 4.155655 0.279878 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 72070.1 date: Thu Mar 31 01:06:43 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2575.577854415847
One electron energy = -4088.045040146760
Coulomb energy = 1373.915827846877
Exchange-Corr. energy = -122.281992330227
Nuclear repulsion energy = 260.833350214262
Numeric. integr. density = 60.999999956563
Total iterative time = 82.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.707600D-01
MO Center= -2.0D+00, 1.7D-01, 3.9D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714337 2 S s 123 -0.361419 2 S s
125 0.277057 2 S s 122 -0.220541 2 S s
30 0.136444 1 Zn dxx 121 0.102394 2 S s
154 0.063871 2 S dyy 33 -0.061166 1 Zn dyy
35 -0.061460 1 Zn dzz 139 0.056237 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947294D-01
MO Center= 1.8D+00, 1.5D-01, -1.6D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658244 3 S s 160 -0.341207 3 S s
162 0.296664 3 S s 159 -0.214084 3 S s
30 0.209496 1 Zn dxx 33 -0.101376 1 Zn dyy
124 -0.100785 2 S s 158 0.098787 3 S s
35 -0.098109 1 Zn dzz 188 0.069261 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715667D-01
MO Center= 1.2D-02, 1.6D-01, 2.9D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631385 1 Zn dxz 50 0.221751 1 Zn dxz
141 -0.042659 2 S pz 178 0.034303 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708250D-01
MO Center= 6.0D-03, 1.6D-01, -3.7D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631306 1 Zn dxy 49 0.224339 1 Zn dxy
140 -0.047884 2 S py 43 0.033788 1 Zn dxy
177 0.025418 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689513D-01
MO Center= 1.9D-02, 1.6D-01, 6.2D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884747 1 Zn dyy 35 -0.758519 1 Zn dzz
30 -0.120222 1 Zn dxx 51 0.111254 1 Zn dyy
53 -0.091265 1 Zn dzz 161 0.028217 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688578D-01
MO Center= 1.7D-02, 1.6D-01, -1.2D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658886 1 Zn dyz 52 0.204350 1 Zn dyz
46 0.035394 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641173D-01
MO Center= 1.0D-01, 1.6D-01, -6.5D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872922 1 Zn dxx 35 -0.565859 1 Zn dzz
33 -0.339019 1 Zn dyy 161 -0.197461 3 S s
124 -0.124016 2 S s 48 0.103822 1 Zn dxx
160 0.096378 3 S s 53 -0.084957 1 Zn dzz
139 0.082629 2 S px 159 0.062276 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842185D-01
MO Center= -1.2D+00, 1.7D-01, -8.5D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437617 2 S px 4 -0.337297 1 Zn s
136 0.217245 2 S px 125 -0.193378 2 S s
3 -0.164020 1 Zn s 35 0.162347 1 Zn dzz
33 0.153414 1 Zn dyy 129 -0.150953 2 S px
176 -0.144984 3 S px 162 -0.141905 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616305D-01
MO Center= -2.1D+00, 1.7D-01, 3.2D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631308 2 S py 137 0.304798 2 S py
143 0.249459 2 S py 130 -0.207469 2 S py
31 0.194422 1 Zn dxy 127 -0.109009 2 S py
134 -0.076907 2 S py 152 0.056015 2 S dxy
16 0.036985 1 Zn py 19 0.033702 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461420D-01
MO Center= -2.1D+00, 1.7D-01, -4.8D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620489 2 S pz 138 0.301328 2 S pz
144 0.259749 2 S pz 131 -0.204762 2 S pz
32 0.169473 1 Zn dxz 128 -0.107765 2 S pz
135 -0.079259 2 S pz 178 0.060605 3 S pz
153 0.053907 2 S dxz 181 0.042909 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.310053D-01
MO Center= 1.1D+00, 1.5D-01, 3.0D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454190 3 S px 139 0.288775 2 S px
173 0.234929 3 S px 179 0.171725 3 S px
166 -0.161499 3 S px 162 0.143717 3 S s
4 0.141954 1 Zn s 136 0.141270 2 S px
161 0.132471 3 S s 15 -0.116263 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900574D-01
MO Center= 2.0D+00, 1.5D-01, 3.3D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595674 3 S pz 175 0.291746 3 S pz
181 0.285729 3 S pz 32 -0.204524 1 Zn dxz
168 -0.198787 3 S pz 165 -0.105006 3 S pz
141 -0.083460 2 S pz 172 -0.079318 3 S pz
17 0.051718 1 Zn pz 190 -0.048458 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926697D-01
MO Center= 2.0D+00, 1.5D-01, -4.7D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556171 3 S py 180 0.331250 3 S py
174 0.268435 3 S py 167 -0.187039 3 S py
31 -0.178023 1 Zn dxy 164 -0.099200 3 S py
16 0.083321 1 Zn py 171 -0.083181 3 S py
19 0.073101 1 Zn py 140 -0.050929 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626914D-01
MO Center= -5.3D-02, 1.6D-01, -6.5D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474383 1 Zn s 139 0.322883 2 S px
176 -0.322955 3 S px 7 -0.320181 1 Zn s
30 -0.279263 1 Zn dxx 124 0.227854 2 S s
142 0.227209 2 S px 179 -0.207339 3 S px
161 0.192309 3 S s 173 -0.157982 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108393D-01
MO Center= -2.3D-02, 1.6D-01, -1.8D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585958 1 Zn pz 17 0.392207 1 Zn pz
20 0.329388 1 Zn pz 178 -0.191852 3 S pz
141 -0.178355 2 S pz 144 -0.162250 2 S pz
181 -0.161558 3 S pz 153 0.160587 2 S dxz
190 -0.130419 3 S dxz 175 -0.091172 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106433D-01
MO Center= 9.7D-03, 1.6D-01, 1.9D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587520 1 Zn py 16 0.391326 1 Zn py
19 0.327762 1 Zn py 177 -0.221578 3 S py
180 -0.193285 3 S py 140 -0.177497 2 S py
152 0.169498 2 S dxy 143 -0.167124 2 S py
189 -0.112675 3 S dxy 174 -0.103469 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293534D-01
MO Center= -1.4D+00, 1.7D-01, -4.5D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.397033 2 S s 7 -1.084368 1 Zn s
8 0.799344 1 Zn s 4 0.599556 1 Zn s
133 0.411315 2 S px 169 0.379498 3 S s
142 0.347166 2 S px 5 0.252417 1 Zn s
24 0.220502 1 Zn px 124 -0.213033 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169992D-01
MO Center= 9.0D-01, 1.5D-01, 2.6D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545850 1 Zn px 169 0.500292 3 S s
8 0.405121 1 Zn s 162 -0.370357 3 S s
24 0.323495 1 Zn px 7 -0.274787 1 Zn s
161 -0.230317 3 S s 4 0.222501 1 Zn s
125 0.221932 2 S s 124 0.217312 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021250D-02
MO Center= -8.2D-01, 1.6D-01, -3.8D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785671 1 Zn py 134 0.514797 2 S py
25 -0.319649 1 Zn py 16 -0.188253 1 Zn py
152 -0.165945 2 S dxy 19 -0.155733 1 Zn py
171 0.150319 3 S py 140 -0.121315 2 S py
55 0.103003 1 Zn dxy 189 0.083249 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.964840D-02
MO Center= -6.2D-01, 1.6D-01, 6.9D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804451 1 Zn pz 135 0.474766 2 S pz
26 -0.339393 1 Zn pz 17 -0.186463 1 Zn pz
172 0.185997 3 S pz 20 -0.154430 1 Zn pz
153 -0.150853 2 S dxz 141 -0.114618 2 S pz
190 0.098621 3 S dxz 178 -0.071517 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240587D-02
MO Center= -1.3D+00, 1.7D-01, 8.2D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675394 2 S px 132 1.466704 2 S s
169 -1.353978 3 S s 24 1.169233 1 Zn px
7 0.568168 1 Zn s 8 -0.513893 1 Zn s
179 0.488317 3 S px 59 -0.402607 1 Zn dzz
170 -0.389118 3 S px 57 -0.345339 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935312D-02
MO Center= 2.4D-01, 1.6D-01, 2.3D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230793 2 S pz 172 -1.006049 3 S pz
144 -0.307688 2 S pz 181 0.285518 3 S pz
29 -0.266727 1 Zn pz 56 0.194670 1 Zn dxz
141 -0.149992 2 S pz 178 0.144388 3 S pz
153 -0.093358 2 S dxz 138 -0.086215 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849792D-02
MO Center= 2.5D-01, 1.5D-01, -4.6D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274797 2 S py 171 -0.937127 3 S py
28 -0.381280 1 Zn py 143 -0.302904 2 S py
180 0.298246 3 S py 55 0.200557 1 Zn dxy
140 -0.149084 2 S py 177 0.147950 3 S py
152 -0.103151 2 S dxy 137 -0.086894 2 S py
Vector 43 Occ=0.000000D+00 E=-5.648154D-02
MO Center= 1.5D+00, 1.6D-01, 2.2D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.285555 2 S s 169 -4.805996 3 S s
24 4.198915 1 Zn px 170 2.531176 3 S px
133 1.767327 2 S px 142 0.798772 2 S px
27 0.557873 1 Zn px 8 -0.395917 1 Zn s
15 0.370633 1 Zn px 125 0.304857 2 S s
Vector 44 Occ=0.000000D+00 E=-4.261148D-02
MO Center= -1.1D-01, 1.6D-01, 1.9D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663961 1 Zn dyz 155 0.363848 2 S dyz
192 0.203380 3 S dyz 52 -0.166801 1 Zn dyz
40 -0.145952 1 Zn dyz 34 -0.115978 1 Zn dyz
149 0.088280 2 S dyz 116 -0.053950 1 Zn gyyyz
118 -0.053995 1 Zn gyzzz 186 0.053663 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208493D-02
MO Center= -1.3D-01, 1.6D-01, -1.9D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854488 1 Zn dyy 59 -0.799164 1 Zn dzz
132 -0.746949 2 S s 169 0.538519 3 S s
24 -0.485473 1 Zn px 133 -0.310205 2 S px
170 -0.255521 3 S px 156 -0.186581 2 S dzz
154 0.175441 2 S dyy 27 -0.101568 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475237D-02
MO Center= -6.3D-01, 1.6D-01, 6.7D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.404964 1 Zn s 8 -3.547516 1 Zn s
169 1.850039 3 S s 54 -1.608635 1 Zn dxx
59 -1.144661 1 Zn dzz 57 -1.120955 1 Zn dyy
133 -0.976618 2 S px 132 0.921654 2 S s
142 0.735489 2 S px 179 -0.724329 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138487D-02
MO Center= 6.0D-01, 1.5D-01, 1.5D-07, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.399321 3 S s 27 2.327180 1 Zn px
132 2.111607 2 S s 7 -1.262945 1 Zn s
125 -1.038144 2 S s 162 0.716213 3 S s
170 -0.687631 3 S px 8 0.669422 1 Zn s
54 0.434890 1 Zn dxx 179 0.355993 3 S px
Vector 48 Occ=0.000000D+00 E=-2.002072D-02
MO Center= 2.4D-01, 1.6D-01, -9.9D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961581 3 S pz 29 -1.630301 1 Zn pz
135 1.557487 2 S pz 181 -0.642137 3 S pz
26 -0.515214 1 Zn pz 144 -0.305364 2 S pz
56 0.206276 1 Zn dxz 153 -0.165806 2 S dxz
178 -0.126844 3 S pz 141 -0.096668 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894544D-02
MO Center= 3.7D-01, 1.7D-01, 7.8D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054773 3 S py 28 -1.610249 1 Zn py
134 1.449397 2 S py 180 -0.740934 3 S py
25 -0.501737 1 Zn py 55 0.278781 1 Zn dxy
143 -0.237054 2 S py 152 -0.185680 2 S dxy
177 -0.143150 3 S py 174 -0.092521 3 S py
Vector 50 Occ=0.000000D+00 E=-1.939178D-03
MO Center= 6.0D-02, 1.5D-01, -3.6D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.260002 1 Zn dxy 143 0.850112 2 S py
180 -0.796941 3 S py 134 -0.586514 2 S py
152 -0.481013 2 S dxy 189 -0.323825 3 S dxy
25 0.260767 1 Zn py 31 -0.196398 1 Zn dxy
28 0.175674 1 Zn py 146 -0.154579 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.619942D-03
MO Center= 4.3D-02, 1.6D-01, 3.5D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267770 1 Zn dxz 144 0.846751 2 S pz
181 -0.814854 3 S pz 135 -0.489990 2 S pz
153 -0.457003 2 S dxz 190 -0.368498 3 S dxz
32 -0.195700 1 Zn dxz 147 -0.149471 2 S dxz
29 0.136816 1 Zn pz 26 0.134042 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163571D-02
MO Center= -8.6D-02, 1.5D-01, -3.0D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.407296 1 Zn s 169 -9.895777 3 S s
132 -7.165657 2 S s 170 3.923704 3 S px
133 -3.794554 2 S px 8 -1.682773 1 Zn s
24 1.070062 1 Zn px 57 -1.007425 1 Zn dyy
59 -0.987962 1 Zn dzz 179 0.687805 3 S px
Vector 53 Occ=0.000000D+00 E= 3.517125D-02
MO Center= 3.1D-01, 1.6D-01, -5.6D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.332095 2 S s 24 5.117991 1 Zn px
7 -4.068798 1 Zn s 169 -3.869640 3 S s
142 1.872084 2 S px 179 1.699064 3 S px
27 1.463139 1 Zn px 125 1.094745 2 S s
170 -1.066421 3 S px 15 0.987697 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674794D-02
MO Center= 1.6D-02, 1.7D-01, 6.9D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677964 1 Zn py 16 -0.911345 1 Zn py
171 -0.754066 3 S py 19 -0.742695 1 Zn py
134 -0.665351 2 S py 28 -0.614394 1 Zn py
13 -0.304377 1 Zn py 88 0.278226 1 Zn fyzz
86 0.275590 1 Zn fyyy 81 0.236048 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.821366D-02
MO Center= 2.4D-02, 1.6D-01, -6.0D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684461 1 Zn pz 17 -0.910114 1 Zn pz
20 -0.741638 1 Zn pz 172 -0.741704 3 S pz
135 -0.689428 2 S pz 29 -0.603891 1 Zn pz
14 -0.304253 1 Zn pz 89 0.278257 1 Zn fzzz
87 0.275688 1 Zn fyyz 82 0.235579 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.411937D-02
MO Center= -1.7D+00, 1.7D-01, -6.0D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.283225 1 Zn px 132 14.271697 2 S s
169 -14.284429 3 S s 133 5.593466 2 S px
170 4.268687 3 S px 7 2.174101 1 Zn s
162 -1.328251 3 S s 179 1.243059 3 S px
59 -1.035744 1 Zn dzz 57 -1.000778 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864127D-02
MO Center= 1.8D+00, 1.5D-01, 3.9D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.977778 3 S s 24 6.790269 1 Zn px
132 5.716236 2 S s 170 3.890158 3 S px
7 -2.997728 1 Zn s 162 2.446425 3 S s
125 2.350147 2 S s 57 2.280480 1 Zn dyy
59 2.284150 1 Zn dzz 142 2.104143 2 S px
Vector 58 Occ=0.000000D+00 E= 1.343054D-01
MO Center= -1.6D+00, 1.7D-01, -1.2D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451737 2 S dyz 58 -0.495772 1 Zn dyz
192 -0.439038 3 S dyz 149 0.332725 2 S dyz
84 -0.126803 1 Zn fxyz 186 -0.093459 3 S dyz
52 0.039698 1 Zn dyz 40 0.036345 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.349117D-01
MO Center= -1.7D+00, 1.7D-01, -7.0D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744880 2 S dyy 156 -0.708237 2 S dzz
7 0.539576 1 Zn s 57 -0.417964 1 Zn dyy
142 -0.255063 2 S px 169 -0.244018 3 S s
162 -0.234502 3 S s 193 0.228102 3 S dzz
179 0.220574 3 S px 4 -0.201163 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587713D-01
MO Center= -1.8D+00, 1.7D-01, 2.1D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758352 2 S py 134 -2.449857 2 S py
140 -0.815863 2 S py 180 -0.811569 3 S py
28 0.482535 1 Zn py 171 0.394874 3 S py
152 -0.391121 2 S dxy 177 0.332606 3 S py
49 0.147852 1 Zn dxy 25 0.132392 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619219D-01
MO Center= -1.4D+00, 1.7D-01, -2.0D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.640738 2 S pz 135 -2.268808 2 S pz
181 -1.201873 3 S pz 141 -0.791448 2 S pz
172 0.758803 3 S pz 178 0.421396 3 S pz
29 0.356205 1 Zn pz 153 -0.332919 2 S dxz
50 0.149464 1 Zn dxz 138 -0.124688 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755339D-01
MO Center= -4.4D-01, 1.6D-01, -1.4D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.616881 1 Zn s 54 -7.933407 1 Zn dxx
57 -3.917968 1 Zn dyy 59 -3.902378 1 Zn dzz
142 3.704426 2 S px 179 -3.157420 3 S px
8 -3.042850 1 Zn s 162 3.045856 3 S s
125 2.575105 2 S s 132 2.389891 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924511D-01
MO Center= 1.3D+00, 1.5D-01, 3.2D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575699 3 S pz 172 2.408885 3 S pz
135 1.282680 2 S pz 144 -1.012108 2 S pz
29 -0.852360 1 Zn pz 178 0.729900 3 S pz
190 -0.634414 3 S dxz 153 0.593828 2 S dxz
141 0.275536 2 S pz 56 0.219163 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988970D-01
MO Center= 1.6D+00, 1.5D-01, -1.9D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730344 3 S py 171 -2.443666 3 S py
134 -0.936010 2 S py 177 -0.797568 3 S py
28 0.779721 1 Zn py 189 0.616294 3 S dxy
152 -0.589583 2 S dxy 143 0.574150 2 S py
55 -0.370812 1 Zn dxy 25 0.183127 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234245D-01
MO Center= 1.7D+00, 1.5D-01, 9.2D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483520 3 S dyz 58 -0.664715 1 Zn dyz
155 0.409459 2 S dyz 186 0.328662 3 S dyz
149 0.101292 2 S dyz 84 0.092698 1 Zn fxyz
52 0.071541 1 Zn dyz 40 0.049248 1 Zn dyz
109 0.025736 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274177D-01
MO Center= 1.8D+00, 1.5D-01, 2.4D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.219910 3 S s 7 -0.938143 1 Zn s
24 -0.936420 1 Zn px 193 -0.755680 3 S dzz
191 0.723183 3 S dyy 132 -0.642923 2 S s
59 0.564507 1 Zn dzz 179 -0.508700 3 S px
142 -0.309180 2 S px 156 -0.195874 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400787D-01
MO Center= 4.3D-01, 1.5D-01, -4.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.585615 1 Zn px 169 -14.290418 3 S s
132 12.262992 2 S s 179 4.266777 3 S px
142 3.501947 2 S px 162 -1.851677 3 S s
27 1.677720 1 Zn px 170 1.573894 3 S px
133 1.307602 2 S px 54 0.998422 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.573058D-01
MO Center= -1.7D-01, 1.6D-01, 9.9D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683656 2 S pz 181 1.448515 3 S pz
172 -1.256108 3 S pz 135 -1.247740 2 S pz
153 0.987850 2 S dxz 190 -0.764099 3 S dxz
56 0.484298 1 Zn dxz 17 -0.479501 1 Zn pz
29 0.475257 1 Zn pz 178 -0.455961 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574849D-01
MO Center= -2.5D-01, 1.6D-01, -7.8D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770758 2 S py 180 1.376512 3 S py
134 -1.264215 2 S py 171 -1.260513 3 S py
152 1.029167 2 S dxy 55 0.775035 1 Zn dxy
189 -0.677758 3 S dxy 177 -0.487533 3 S py
28 0.482704 1 Zn py 16 -0.465214 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796585D-01
MO Center= -4.6D-01, 1.6D-01, 2.1D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.193864 1 Zn s 169 -9.692214 3 S s
125 4.892952 2 S s 24 4.834975 1 Zn px
132 -3.933321 2 S s 170 3.928402 3 S px
57 -2.592922 1 Zn dyy 59 -2.589576 1 Zn dzz
124 -1.660759 2 S s 133 -1.575415 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025089D-01
MO Center= 5.0D-01, 1.5D-01, 1.4D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.357397 1 Zn px 132 9.019532 2 S s
7 -8.268545 1 Zn s 162 -6.233142 3 S s
125 5.059191 2 S s 133 3.211911 2 S px
169 -2.204982 3 S s 161 1.958797 3 S s
188 1.600158 3 S dxx 57 1.314602 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679684D-01
MO Center= 3.5D-01, 1.6D-01, -3.1D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684580 1 Zn dxz 181 -1.785054 3 S pz
144 1.515238 2 S pz 50 -1.230317 1 Zn dxz
190 1.082476 3 S dxz 153 0.839326 2 S dxz
172 0.597072 3 S pz 32 0.564319 1 Zn dxz
135 -0.453521 2 S pz 38 -0.335471 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711903D-01
MO Center= 5.5D-01, 1.6D-01, 2.8D-07, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624115 1 Zn dxy 180 -1.804546 3 S py
143 1.433309 2 S py 49 -1.250118 1 Zn dxy
189 1.148006 3 S dxy 152 0.746645 2 S dxy
171 0.615986 3 S py 31 0.577261 1 Zn dxy
134 -0.411488 2 S py 37 -0.336552 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.900970D-01
MO Center= -1.5D-01, 1.6D-01, 1.1D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.504055 1 Zn dxx 4 2.559255 1 Zn s
5 2.405369 1 Zn s 169 -2.128476 3 S s
132 -1.789149 2 S s 57 1.670634 1 Zn dyy
59 1.648450 1 Zn dzz 133 -1.258395 2 S px
170 1.237388 3 S px 162 -0.999168 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019514D-01
MO Center= 1.6D-02, 1.6D-01, 1.1D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709809 1 Zn dyz 58 -1.548049 1 Zn dyz
34 -1.363282 1 Zn dyz 40 0.659045 1 Zn dyz
109 0.275759 1 Zn gxxyz 116 0.275372 1 Zn gyyyz
118 0.274999 1 Zn gyzzz 46 -0.218603 1 Zn dyz
103 0.025126 1 Zn gyzzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.250180D-01
MO Center= 1.5D+00, 1.5D-01, 8.9D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638161 3 S s 160 -0.328557 3 S s
162 0.275967 3 S s 30 0.225900 1 Zn dxx
159 -0.202846 3 S s 124 0.192828 2 S s
35 -0.105456 1 Zn dzz 33 -0.104376 1 Zn dyy
123 -0.101398 2 S s 125 0.098786 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951728D-01
MO Center= -1.5D+00, 1.7D-01, 1.2D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632127 2 S s 123 -0.326909 2 S s
125 0.281970 2 S s 161 -0.252723 3 S s
122 -0.208593 2 S s 160 0.127652 3 S s
30 0.124292 1 Zn dxx 121 0.095913 2 S s
162 -0.089952 3 S s 159 0.079349 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703181D-01
MO Center= 2.4D-02, 1.6D-01, -4.9D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631721 1 Zn dxy 49 0.226218 1 Zn dxy
177 0.043116 3 S py 43 0.033911 1 Zn dxy
140 -0.025693 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684918D-01
MO Center= 1.6D-02, 1.6D-01, 4.4D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.869003 1 Zn dyy 35 -0.782438 1 Zn dzz
51 0.109373 1 Zn dyy 53 -0.095386 1 Zn dzz
30 -0.082034 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684363D-01
MO Center= 1.7D-02, 1.6D-01, -2.6D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658607 1 Zn dyz 52 0.205655 1 Zn dyz
46 0.035561 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665243D-01
MO Center= 1.7D-02, 1.6D-01, 4.3D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632916 1 Zn dxz 50 0.226947 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033180 3 S pz
141 -0.030391 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620907D-01
MO Center= -1.0D-02, 1.6D-01, -5.8D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875870 1 Zn dxx 35 -0.533356 1 Zn dzz
33 -0.379202 1 Zn dyy 124 -0.176211 2 S s
161 -0.163029 3 S s 48 0.105988 1 Zn dxx
123 0.086185 2 S s 53 -0.082399 1 Zn dzz
160 0.077824 3 S s 176 -0.065612 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738965D-01
MO Center= -3.1D-01, 1.6D-01, 9.6D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356565 1 Zn s 139 -0.321721 2 S px
176 0.262064 3 S px 3 0.176611 1 Zn s
125 0.170693 2 S s 136 -0.169966 2 S px
35 -0.158906 1 Zn dzz 162 0.157112 3 S s
33 -0.151754 1 Zn dyy 173 0.135228 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294947D-01
MO Center= 2.7D-01, 1.6D-01, 1.8D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418549 3 S px 139 0.366426 2 S px
173 0.209270 3 S px 136 0.190283 2 S px
142 0.152855 2 S px 179 0.149201 3 S px
166 -0.144668 3 S px 15 -0.129543 1 Zn px
162 0.130137 3 S s 129 -0.129188 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269761D-01
MO Center= 2.0D+00, 1.5D-01, -2.3D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616238 3 S py 174 0.296496 3 S py
180 0.262520 3 S py 167 -0.203059 3 S py
31 -0.186328 1 Zn dxy 164 -0.106846 3 S py
171 -0.079781 3 S py 189 -0.058827 3 S dxy
16 0.051401 1 Zn py 19 0.046270 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669131D-01
MO Center= 5.1D-01, 1.6D-01, 9.0D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452087 3 S pz 141 0.337929 2 S pz
181 0.242384 3 S pz 175 0.218089 3 S pz
144 0.198157 2 S pz 138 0.164457 2 S pz
168 -0.150788 3 S pz 131 -0.113670 2 S pz
17 0.095812 1 Zn pz 20 0.084884 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248474D-01
MO Center= -5.4D-01, 1.6D-01, -2.2D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466513 2 S pz 178 -0.369482 3 S pz
32 0.256772 1 Zn dxz 144 0.255594 2 S pz
138 0.227875 2 S pz 181 -0.184053 3 S pz
175 -0.179108 3 S pz 131 -0.156316 2 S pz
168 0.122904 3 S pz 128 -0.082917 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099613D-01
MO Center= -2.0D+00, 1.7D-01, -3.9D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563792 2 S py 143 0.334578 2 S py
137 0.274028 2 S py 130 -0.189679 2 S py
31 0.185397 1 Zn dxy 127 -0.100701 2 S py
134 -0.085184 2 S py 16 0.069048 1 Zn py
177 -0.067204 3 S py 19 0.060610 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593599D-01
MO Center= -4.3D-02, 1.6D-01, -2.5D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484371 1 Zn s 7 -0.363504 1 Zn s
139 0.325965 2 S px 176 -0.320482 3 S px
30 -0.290674 1 Zn dxx 142 0.240243 2 S px
124 0.214027 2 S s 179 -0.206940 3 S px
161 0.203303 3 S s 136 0.157904 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115983D-01
MO Center= -4.2D-02, 1.6D-01, 2.1D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587109 1 Zn py 16 0.397321 1 Zn py
19 0.332838 1 Zn py 140 -0.212653 2 S py
143 -0.206607 2 S py 177 -0.186908 3 S py
180 -0.163484 3 S py 189 -0.145527 3 S dxy
152 0.126856 2 S dxy 137 -0.099829 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055826D-01
MO Center= -3.2D-02, 1.6D-01, -1.8D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601115 1 Zn pz 17 0.392500 1 Zn pz
20 0.329123 1 Zn pz 144 -0.212698 2 S pz
141 -0.208948 2 S pz 178 -0.207805 3 S pz
181 -0.188434 3 S pz 153 0.133883 2 S dxz
190 -0.122452 3 S dxz 138 -0.098363 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264774D-01
MO Center= -8.7D-01, 1.6D-01, -1.4D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096515 2 S s 7 -0.977101 1 Zn s
8 0.889364 1 Zn s 4 0.605464 1 Zn s
169 0.563981 3 S s 133 0.348571 2 S px
142 0.291934 2 S px 5 0.236094 1 Zn s
179 -0.237126 3 S px 170 -0.230481 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164405D-01
MO Center= 5.0D-01, 1.6D-01, -1.9D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572354 1 Zn px 169 0.566066 3 S s
162 -0.347270 3 S s 125 0.270618 2 S s
132 -0.256376 2 S s 8 0.246296 1 Zn s
161 -0.244447 3 S s 24 0.236688 1 Zn px
124 0.216340 2 S s 7 -0.210779 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917787D-02
MO Center= -1.5D-01, 1.6D-01, -7.6D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828765 1 Zn py 134 0.370753 2 S py
25 -0.303082 1 Zn py 171 0.253587 3 S py
16 -0.194321 1 Zn py 19 -0.160893 1 Zn py
189 0.121863 3 S dxy 152 -0.109193 2 S dxy
140 -0.102427 2 S py 177 -0.083821 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850326D-02
MO Center= -4.4D-01, 1.6D-01, 2.3D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841941 1 Zn pz 135 0.421993 2 S pz
26 -0.308736 1 Zn pz 17 -0.191408 1 Zn pz
172 0.186187 3 S pz 20 -0.158669 1 Zn pz
153 -0.118320 2 S dxz 141 -0.106160 2 S pz
190 0.095837 3 S dxz 178 -0.072309 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.145887D-02
MO Center= -9.7D-01, 1.7D-01, -2.6D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.590292 2 S px 132 0.959724 2 S s
169 -0.917903 3 S s 24 0.752651 1 Zn px
170 -0.609145 3 S px 179 0.444040 3 S px
7 0.403279 1 Zn s 8 -0.380717 1 Zn s
59 -0.372814 1 Zn dzz 57 -0.348160 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813177D-02
MO Center= 5.5D-02, 1.6D-01, -1.7D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216483 2 S py 171 -1.096247 3 S py
143 -0.375153 2 S py 180 0.283665 3 S py
55 0.199387 1 Zn dxy 140 -0.156836 2 S py
177 0.144523 3 S py 189 -0.102127 3 S dxy
137 -0.088099 2 S py 174 0.081831 3 S py
Vector 42 Occ=0.000000D+00 E=-5.607798D-02
MO Center= 1.0D-01, 1.6D-01, 6.2D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.300842 2 S pz 172 -1.039582 3 S pz
144 -0.398493 2 S pz 181 0.321895 3 S pz
29 -0.220166 1 Zn pz 56 0.185749 1 Zn dxz
141 -0.153058 2 S pz 178 0.141042 3 S pz
138 -0.088541 2 S pz 190 -0.082804 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.507669D-02
MO Center= 1.1D+00, 1.6D-01, -4.3D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.327720 2 S s 169 -5.180857 3 S s
24 4.404230 1 Zn px 170 2.492090 3 S px
133 2.105838 2 S px 142 0.641199 2 S px
27 0.499666 1 Zn px 179 0.424152 3 S px
15 0.365496 1 Zn px 59 0.208875 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984776D-02
MO Center= 5.1D-02, 1.6D-01, 2.2D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697269 1 Zn dyz 192 0.260771 3 S dyz
155 0.216200 2 S dyz 52 -0.164282 1 Zn dyz
40 -0.146308 1 Zn dyz 34 -0.121623 1 Zn dyz
186 0.066107 3 S dyz 149 0.054407 2 S dyz
116 -0.053987 1 Zn gyyyz 118 -0.054019 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947555D-02
MO Center= 5.2D-02, 1.6D-01, 1.7D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.174837 2 S s 59 -0.985674 1 Zn dzz
7 0.912501 1 Zn s 24 0.696418 1 Zn px
8 -0.681015 1 Zn s 57 0.659272 1 Zn dyy
169 -0.602083 3 S s 170 0.518455 3 S px
54 -0.295137 1 Zn dxx 133 0.235772 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314857D-02
MO Center= -3.8D-01, 1.5D-01, -2.7D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129669 1 Zn s 8 -3.532361 1 Zn s
54 -1.616964 1 Zn dxx 132 1.594800 2 S s
169 1.421158 3 S s 57 -1.248940 1 Zn dyy
59 -0.915502 1 Zn dzz 142 0.794740 2 S px
179 -0.728065 3 S px 133 -0.565011 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944960D-02
MO Center= 7.4D-02, 1.6D-01, 4.3D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.829868 3 S py 134 1.783267 2 S py
28 -1.641996 1 Zn py 25 -0.557700 1 Zn py
180 -0.497719 3 S py 143 -0.493803 2 S py
189 0.126854 3 S dxy 177 -0.116955 3 S py
152 -0.115717 2 S dxy 140 -0.113442 2 S py
Vector 48 Occ=0.000000D+00 E=-1.899636D-02
MO Center= 3.7D-01, 1.6D-01, 3.5D-07, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366707 1 Zn px 169 -2.354894 3 S s
132 2.038189 2 S s 125 -0.985401 2 S s
162 0.787309 3 S s 170 -0.612903 3 S px
7 -0.522119 1 Zn s 133 -0.391729 2 S px
8 0.362911 1 Zn s 179 0.265128 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794252D-02
MO Center= 2.6D-01, 1.6D-01, -6.7D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979242 3 S pz 135 1.693064 2 S pz
29 -1.634127 1 Zn pz 181 -0.618908 3 S pz
26 -0.556915 1 Zn pz 144 -0.438008 2 S pz
178 -0.122465 3 S pz 153 -0.120523 2 S dxz
190 0.107090 3 S dxz 141 -0.102616 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.253942D-04
MO Center= 3.6D-02, 1.5D-01, -3.4D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317321 1 Zn dxy 180 -0.866123 3 S py
143 0.853174 2 S py 189 -0.425989 3 S dxy
152 -0.367428 2 S dxy 171 0.338331 3 S py
134 -0.289935 2 S py 31 -0.201879 1 Zn dxy
183 -0.145239 3 S dxy 146 -0.129415 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.887392D-03
MO Center= 3.0D-02, 1.6D-01, 4.7D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367956 1 Zn dxz 181 -0.888784 3 S pz
144 0.879930 2 S pz 153 -0.396645 2 S dxz
135 -0.379556 2 S pz 190 -0.364998 3 S dxz
172 0.245433 3 S pz 32 -0.195705 1 Zn dxz
147 -0.136248 2 S dxz 184 -0.131664 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.193518D-02
MO Center= -1.9D-01, 1.5D-01, -1.6D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.538855 1 Zn s 169 -9.321325 3 S s
132 -7.783836 2 S s 133 -3.972073 2 S px
170 3.786136 3 S px 8 -1.730276 1 Zn s
59 -1.021534 1 Zn dzz 57 -0.998034 1 Zn dyy
179 0.646613 3 S px 24 0.548887 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.852166D-02
MO Center= 3.4D-01, 1.6D-01, -8.2D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.108278 2 S s 24 5.901455 1 Zn px
169 -4.587594 3 S s 7 -3.320190 1 Zn s
142 1.909738 2 S px 179 1.798765 3 S px
27 1.500839 1 Zn px 162 -1.042454 3 S s
125 1.026023 2 S s 15 1.011036 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.640088D-02
MO Center= 4.7D-02, 1.7D-01, 7.3D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679758 1 Zn py 16 -0.906756 1 Zn py
19 -0.739106 1 Zn py 134 -0.702547 2 S py
171 -0.698851 3 S py 28 -0.625498 1 Zn py
13 -0.303392 1 Zn py 88 0.276545 1 Zn fyzz
86 0.274429 1 Zn fyyy 81 0.233398 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.843352D-02
MO Center= 3.1D-02, 1.6D-01, -6.1D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680260 1 Zn pz 17 -0.912863 1 Zn pz
20 -0.744106 1 Zn pz 172 -0.721941 3 S pz
135 -0.690869 2 S pz 29 -0.620504 1 Zn pz
14 -0.304983 1 Zn pz 89 0.277300 1 Zn fzzz
87 0.275182 1 Zn fyyz 82 0.236145 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.752336D-02
MO Center= -7.1D-01, 1.6D-01, -1.8D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.239318 1 Zn px 169 -15.851057 3 S s
132 14.417481 2 S s 133 5.395358 2 S px
170 5.264927 3 S px 7 2.382009 1 Zn s
18 -0.972028 1 Zn px 179 0.758616 3 S px
27 0.733563 1 Zn px 162 -0.727907 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758657D-02
MO Center= 7.8D-01, 1.6D-01, -3.5D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.660967 1 Zn s 169 3.677970 3 S s
24 -3.280946 1 Zn px 170 -2.725398 3 S px
162 -2.631661 3 S s 125 -2.595076 2 S s
59 -2.533082 1 Zn dzz 132 -2.528580 2 S s
57 -2.479216 1 Zn dyy 142 -2.310800 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679767D-01
MO Center= 5.7D-01, 1.6D-01, 1.7D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323584 3 S py 171 -1.899844 3 S py
143 -1.754352 2 S py 134 1.277920 2 S py
177 -0.711291 3 S py 140 0.593781 2 S py
189 0.248863 3 S dxy 49 -0.163200 1 Zn dxy
28 0.144137 1 Zn py 174 -0.110981 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747879D-01
MO Center= -7.7D-01, 1.7D-01, -2.7D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.420656 2 S pz 135 -1.950960 2 S pz
181 -1.645092 3 S pz 172 1.176252 3 S pz
141 -0.775999 2 S pz 178 0.550408 3 S pz
153 -0.231740 2 S dxz 29 0.179583 1 Zn pz
50 0.165028 1 Zn dxz 138 -0.115371 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761453D-01
MO Center= -1.6D-01, 1.7D-01, 2.6D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.881542 1 Zn s 54 -7.409825 1 Zn dxx
59 -3.616090 1 Zn dzz 57 -3.537407 1 Zn dyy
142 3.497331 2 S px 179 -3.077823 3 S px
8 -2.829305 1 Zn s 162 2.781503 3 S s
125 2.698493 2 S s 132 2.522111 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775119D-01
MO Center= 8.0D-01, 1.6D-01, -2.7D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291438 3 S dyz 155 -0.842130 2 S dyz
186 0.285836 3 S dyz 58 -0.206038 1 Zn dyz
149 -0.181938 2 S dyz 84 0.161470 1 Zn fxyz
52 0.025929 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795735D-01
MO Center= 5.6D-01, 1.6D-01, 1.8D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.098011 1 Zn s 54 -2.959716 1 Zn dxx
57 -1.833774 1 Zn dyy 59 -1.656125 1 Zn dzz
142 1.320982 2 S px 8 -1.218231 1 Zn s
162 0.931532 3 S s 125 0.922207 2 S s
179 -0.812231 3 S px 133 -0.698011 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933242D-01
MO Center= -5.8D-01, 1.6D-01, -3.7D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280705 2 S py 134 2.208903 2 S py
171 1.773607 3 S py 180 -1.625536 3 S py
28 -0.914459 1 Zn py 140 0.666222 2 S py
152 0.614885 2 S dxy 189 -0.598351 3 S dxy
177 0.449451 3 S py 25 -0.231468 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.024994D-01
MO Center= 7.2D-01, 1.6D-01, 2.2D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393214 3 S pz 172 2.295440 3 S pz
135 1.713489 2 S pz 144 -1.611844 2 S pz
29 -0.910013 1 Zn pz 178 0.694038 3 S pz
190 -0.582442 3 S dxz 153 0.552812 2 S dxz
141 0.462529 2 S pz 26 -0.232521 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262735D-01
MO Center= -8.6D-01, 1.6D-01, 8.2D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293902 2 S dyz 192 0.831756 3 S dyz
58 -0.724188 1 Zn dyz 149 0.289789 2 S dyz
186 0.190809 3 S dyz 52 0.071588 1 Zn dyz
40 0.052576 1 Zn dyz 84 -0.031786 1 Zn fxyz
109 0.027645 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271296D-01
MO Center= -8.3D-01, 1.6D-01, -1.1D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.130222 3 S s 7 -0.852349 1 Zn s
24 -0.781353 1 Zn px 156 0.645864 2 S dzz
154 -0.639381 2 S dyy 57 0.519000 1 Zn dyy
132 -0.465701 2 S s 179 -0.446570 3 S px
191 -0.420275 3 S dyy 193 0.409583 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409477D-01
MO Center= 4.4D-01, 1.5D-01, 1.1D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561349 1 Zn px 169 -14.172410 3 S s
132 12.312766 2 S s 179 4.246795 3 S px
142 3.515886 2 S px 162 -1.770136 3 S s
27 1.673371 1 Zn px 170 1.531075 3 S px
133 1.339496 2 S px 125 1.031787 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621430D-01
MO Center= 5.9D-02, 1.6D-01, -1.2D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.594919 3 S py 143 1.430136 2 S py
171 -1.220577 3 S py 134 -1.151993 2 S py
189 -0.935135 3 S dxy 152 0.879958 2 S dxy
16 -0.477661 1 Zn py 28 0.449112 1 Zn py
140 -0.421576 2 S py 177 -0.412725 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745315D-01
MO Center= -1.2D-01, 1.6D-01, 2.9D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469022 2 S pz 181 1.359454 3 S pz
172 -1.096019 3 S pz 135 -1.081435 2 S pz
153 1.000581 2 S dxz 190 -0.871107 3 S dxz
17 -0.467570 1 Zn pz 178 -0.410129 3 S pz
29 0.406906 1 Zn pz 141 -0.383957 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864898D-01
MO Center= -2.9D-01, 1.6D-01, -1.6D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.455624 1 Zn s 169 -8.630831 3 S s
132 -6.334365 2 S s 170 3.525397 3 S px
125 3.410844 2 S s 59 -2.742874 1 Zn dzz
57 -2.716988 1 Zn dyy 133 -2.466912 2 S px
24 2.004342 1 Zn px 124 -1.287906 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016094D-01
MO Center= 2.3D-01, 1.5D-01, -1.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.215543 1 Zn px 132 7.542432 2 S s
162 -6.483611 3 S s 125 5.987537 2 S s
169 -4.629751 3 S s 7 -3.763406 1 Zn s
133 2.726452 2 S px 161 1.927699 3 S s
124 -1.548851 2 S s 188 1.536528 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682103D-01
MO Center= -9.8D-02, 1.7D-01, 3.1D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699392 1 Zn dxy 180 -1.672520 3 S py
143 1.627940 2 S py 49 -1.256764 1 Zn dxy
152 1.015441 2 S dxy 189 0.916120 3 S dxy
31 0.577262 1 Zn dxy 171 0.526379 3 S py
134 -0.519691 2 S py 37 -0.340868 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778699D-01
MO Center= 1.9D-01, 1.6D-01, -2.9D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680378 1 Zn dxz 181 -1.723954 3 S pz
144 1.532518 2 S pz 50 -1.297015 1 Zn dxz
190 1.020286 3 S dxz 153 0.901766 2 S dxz
32 0.599184 1 Zn dxz 172 0.557923 3 S pz
135 -0.463934 2 S pz 38 -0.347065 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966193D-01
MO Center= 1.7D-02, 1.6D-01, -4.7D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.781953 1 Zn dxx 4 2.594631 1 Zn s
5 2.494538 1 Zn s 169 -2.037243 3 S s
59 1.805778 1 Zn dzz 57 1.793140 1 Zn dyy
132 -1.640591 2 S s 170 1.240844 3 S px
133 -1.070059 2 S px 162 -0.905799 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002323D-01
MO Center= 1.6D-02, 1.6D-01, 1.2D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710157 1 Zn dyz 58 -1.551049 1 Zn dyz
34 -1.364288 1 Zn dyz 40 0.659599 1 Zn dyz
109 0.275796 1 Zn gxxyz 116 0.275305 1 Zn gyyyz
118 0.274986 1 Zn gyzzz 46 -0.218781 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032022 0.299270 0.000000 0.000000 -0.000057 -0.000000
2 S -4.187677 0.326948 0.000000 -0.000004 0.000037 0.000000
3 S 4.155655 0.279878 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 72188.8 date: Thu Mar 31 01:08:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2575.577854353498
One electron energy = -4088.049944382548
Coulomb energy = 1373.918141904998
Exchange-Corr. energy = -122.281987527876
Nuclear repulsion energy = 260.835935651928
Numeric. integr. density = 60.999999956571
Total iterative time = 82.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.707626D-01
MO Center= -2.0D+00, 1.6D-01, -2.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714332 2 S s 123 -0.361417 2 S s
125 0.277057 2 S s 122 -0.220540 2 S s
30 0.136467 1 Zn dxx 121 0.102394 2 S s
154 0.063870 2 S dyy 33 -0.061181 1 Zn dyy
35 -0.061467 1 Zn dzz 139 0.056243 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947315D-01
MO Center= 1.8D+00, 1.5D-01, 4.0D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658243 3 S s 160 -0.341206 3 S s
162 0.296663 3 S s 159 -0.214084 3 S s
30 0.209497 1 Zn dxx 33 -0.101376 1 Zn dyy
124 -0.100794 2 S s 158 0.098787 3 S s
35 -0.098110 1 Zn dzz 188 0.069261 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715733D-01
MO Center= 1.2D-02, 1.6D-01, -4.4D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631392 1 Zn dxz 50 0.221753 1 Zn dxz
141 -0.042661 2 S pz 178 0.034302 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708316D-01
MO Center= 6.0D-03, 1.6D-01, 5.5D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631359 1 Zn dxy 49 0.224348 1 Zn dxy
140 -0.047889 2 S py 43 0.033789 1 Zn dxy
177 0.025418 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689573D-01
MO Center= 1.9D-02, 1.6D-01, -1.1D-09, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884769 1 Zn dyy 35 -0.758518 1 Zn dzz
30 -0.120246 1 Zn dxx 51 0.111258 1 Zn dyy
53 -0.091265 1 Zn dzz 161 0.028218 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688638D-01
MO Center= 1.7D-02, 1.6D-01, 9.6D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658894 1 Zn dyz 52 0.204351 1 Zn dyz
46 0.035394 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641231D-01
MO Center= 1.0D-01, 1.6D-01, 1.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872935 1 Zn dxx 35 -0.565859 1 Zn dzz
33 -0.339034 1 Zn dyy 161 -0.197464 3 S s
124 -0.124026 2 S s 48 0.103820 1 Zn dxx
160 0.096380 3 S s 53 -0.084959 1 Zn dzz
139 0.082634 2 S px 159 0.062277 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842209D-01
MO Center= -1.2D+00, 1.6D-01, 8.9D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437630 2 S px 4 -0.337299 1 Zn s
136 0.217252 2 S px 125 -0.193384 2 S s
3 -0.164023 1 Zn s 35 0.162349 1 Zn dzz
33 0.153422 1 Zn dyy 129 -0.150958 2 S px
176 -0.144986 3 S px 162 -0.141901 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616312D-01
MO Center= -2.1D+00, 1.6D-01, -3.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631321 2 S py 137 0.304803 2 S py
143 0.249462 2 S py 130 -0.207473 2 S py
31 0.194444 1 Zn dxy 127 -0.109012 2 S py
134 -0.076908 2 S py 152 0.056022 2 S dxy
16 0.036988 1 Zn py 19 0.033705 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461422D-01
MO Center= -2.1D+00, 1.6D-01, 5.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620487 2 S pz 138 0.301327 2 S pz
144 0.259747 2 S pz 131 -0.204761 2 S pz
32 0.169486 1 Zn dxz 128 -0.107765 2 S pz
135 -0.079258 2 S pz 178 0.060612 3 S pz
153 0.053910 2 S dxz 181 0.042911 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.310068D-01
MO Center= 1.1D+00, 1.5D-01, -1.6D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454190 3 S px 139 0.288773 2 S px
173 0.234930 3 S px 179 0.171724 3 S px
166 -0.161500 3 S px 162 0.143720 3 S s
4 0.141949 1 Zn s 136 0.141269 2 S px
161 0.132470 3 S s 15 -0.116266 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900598D-01
MO Center= 2.0D+00, 1.5D-01, -4.4D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595674 3 S pz 175 0.291746 3 S pz
181 0.285727 3 S pz 32 -0.204525 1 Zn dxz
168 -0.198787 3 S pz 165 -0.105007 3 S pz
141 -0.083468 2 S pz 172 -0.079318 3 S pz
17 0.051716 1 Zn pz 190 -0.048458 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926714D-01
MO Center= 2.0D+00, 1.5D-01, 6.9D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556169 3 S py 180 0.331246 3 S py
174 0.268434 3 S py 167 -0.187039 3 S py
31 -0.178026 1 Zn dxy 164 -0.099199 3 S py
16 0.083321 1 Zn py 171 -0.083179 3 S py
19 0.073101 1 Zn py 140 -0.050933 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626879D-01
MO Center= -5.3D-02, 1.6D-01, 6.6D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474382 1 Zn s 139 0.322890 2 S px
176 -0.322946 3 S px 7 -0.320197 1 Zn s
30 -0.279273 1 Zn dxx 124 0.227858 2 S s
142 0.227213 2 S px 179 -0.207339 3 S px
161 0.192313 3 S s 173 -0.157977 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108393D-01
MO Center= -2.3D-02, 1.6D-01, 2.8D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585961 1 Zn pz 17 0.392210 1 Zn pz
20 0.329390 1 Zn pz 178 -0.191851 3 S pz
141 -0.178362 2 S pz 144 -0.162261 2 S pz
181 -0.161560 3 S pz 153 0.160593 2 S dxz
190 -0.130420 3 S dxz 175 -0.091172 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106429D-01
MO Center= 9.7D-03, 1.5D-01, -2.9D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587523 1 Zn py 16 0.391329 1 Zn py
19 0.327765 1 Zn py 177 -0.221568 3 S py
180 -0.193287 3 S py 140 -0.177514 2 S py
152 0.169521 2 S dxy 143 -0.167142 2 S py
189 -0.112670 3 S dxy 174 -0.103463 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293532D-01
MO Center= -1.4D+00, 1.6D-01, -3.0D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.397052 2 S s 7 -1.084445 1 Zn s
8 0.799349 1 Zn s 4 0.599569 1 Zn s
133 0.411339 2 S px 169 0.379543 3 S s
142 0.347169 2 S px 5 0.252421 1 Zn s
24 0.220483 1 Zn px 124 -0.213026 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169990D-01
MO Center= 9.0D-01, 1.6D-01, -8.4D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545859 1 Zn px 169 0.500352 3 S s
8 0.405119 1 Zn s 162 -0.370348 3 S s
24 0.323464 1 Zn px 7 -0.274838 1 Zn s
161 -0.230316 3 S s 4 0.222509 1 Zn s
125 0.221929 2 S s 124 0.217313 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021311D-02
MO Center= -8.2D-01, 1.6D-01, 1.3D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785674 1 Zn py 134 0.514801 2 S py
25 -0.319650 1 Zn py 16 -0.188256 1 Zn py
152 -0.165964 2 S dxy 19 -0.155734 1 Zn py
171 0.150313 3 S py 140 -0.121316 2 S py
55 0.103053 1 Zn dxy 189 0.083246 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.964892D-02
MO Center= -6.2D-01, 1.6D-01, -1.3D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804444 1 Zn pz 135 0.474758 2 S pz
26 -0.339387 1 Zn pz 17 -0.186464 1 Zn pz
172 0.186006 3 S pz 20 -0.154431 1 Zn pz
153 -0.150859 2 S dxz 141 -0.114617 2 S pz
190 0.098621 3 S dxz 178 -0.071519 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240599D-02
MO Center= -1.3D+00, 1.6D-01, -1.5D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675417 2 S px 132 1.466744 2 S s
169 -1.353928 3 S s 24 1.169209 1 Zn px
7 0.568142 1 Zn s 8 -0.513924 1 Zn s
179 0.488321 3 S px 59 -0.402623 1 Zn dzz
170 -0.389157 3 S px 57 -0.345349 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935323D-02
MO Center= 2.4D-01, 1.5D-01, -3.5D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230786 2 S pz 172 -1.006065 3 S pz
144 -0.307678 2 S pz 181 0.285516 3 S pz
29 -0.266713 1 Zn pz 56 0.194682 1 Zn dxz
141 -0.149991 2 S pz 178 0.144387 3 S pz
153 -0.093363 2 S dxz 138 -0.086215 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849851D-02
MO Center= 2.5D-01, 1.7D-01, 7.0D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274448 2 S py 171 -0.937448 3 S py
28 -0.381295 1 Zn py 143 -0.302961 2 S py
180 0.298179 3 S py 55 0.200609 1 Zn dxy
140 -0.149064 2 S py 177 0.147946 3 S py
132 0.104555 2 S s 152 -0.103095 2 S dxy
Vector 43 Occ=0.000000D+00 E=-5.648125D-02
MO Center= 1.5D+00, 1.4D-01, -3.3D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.285161 2 S s 169 -4.805465 3 S s
24 4.198511 1 Zn px 170 2.530983 3 S px
133 1.767035 2 S px 142 0.798740 2 S px
27 0.557901 1 Zn px 8 -0.395829 1 Zn s
15 0.370596 1 Zn px 125 0.304835 2 S s
Vector 44 Occ=0.000000D+00 E=-4.261331D-02
MO Center= -1.1D-01, 1.6D-01, -1.9D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663970 1 Zn dyz 155 0.363861 2 S dyz
192 0.203379 3 S dyz 52 -0.166799 1 Zn dyz
40 -0.145953 1 Zn dyz 34 -0.115981 1 Zn dyz
149 0.088284 2 S dyz 116 -0.053950 1 Zn gyyyz
118 -0.053995 1 Zn gyzzz 186 0.053662 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208672D-02
MO Center= -1.3D-01, 1.6D-01, 3.1D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854500 1 Zn dyy 59 -0.799150 1 Zn dzz
132 -0.747044 2 S s 169 0.538632 3 S s
24 -0.485551 1 Zn px 133 -0.310269 2 S px
170 -0.255624 3 S px 156 -0.186582 2 S dzz
154 0.175453 2 S dyy 27 -0.101549 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475252D-02
MO Center= -6.3D-01, 1.7D-01, -1.1D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.404976 1 Zn s 8 -3.547502 1 Zn s
169 1.850048 3 S s 54 -1.608618 1 Zn dxx
59 -1.144650 1 Zn dzz 57 -1.120929 1 Zn dyy
133 -0.976647 2 S px 132 0.921582 2 S s
142 0.735512 2 S px 179 -0.724351 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138467D-02
MO Center= 6.0D-01, 1.6D-01, -2.4D-07, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.399231 3 S s 27 2.327247 1 Zn px
132 2.111531 2 S s 7 -1.262786 1 Zn s
125 -1.038081 2 S s 162 0.716188 3 S s
170 -0.687788 3 S px 8 0.669338 1 Zn s
54 0.434746 1 Zn dxx 179 0.356069 3 S px
Vector 48 Occ=0.000000D+00 E=-2.002084D-02
MO Center= 2.4D-01, 1.6D-01, 1.5D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961556 3 S pz 29 -1.630312 1 Zn pz
135 1.557503 2 S pz 181 -0.642118 3 S pz
26 -0.515214 1 Zn pz 144 -0.305365 2 S pz
56 0.206300 1 Zn dxz 153 -0.165800 2 S dxz
178 -0.126842 3 S pz 141 -0.096669 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894546D-02
MO Center= 3.7D-01, 1.4D-01, -1.2D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054752 3 S py 28 -1.610387 1 Zn py
134 1.449414 2 S py 180 -0.740926 3 S py
25 -0.501782 1 Zn py 55 0.278741 1 Zn dxy
143 -0.237060 2 S py 152 -0.185686 2 S dxy
177 -0.143136 3 S py 174 -0.092518 3 S py
Vector 50 Occ=0.000000D+00 E=-1.939351D-03
MO Center= 6.0D-02, 1.7D-01, 5.5D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.260032 1 Zn dxy 143 0.850063 2 S py
180 -0.797021 3 S py 134 -0.586542 2 S py
152 -0.481026 2 S dxy 189 -0.323836 3 S dxy
25 0.260326 1 Zn py 31 -0.196410 1 Zn dxy
28 0.175506 1 Zn py 146 -0.154582 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.619130D-03
MO Center= 4.3D-02, 1.6D-01, -5.4D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267820 1 Zn dxz 144 0.846806 2 S pz
181 -0.814869 3 S pz 135 -0.490029 2 S pz
153 -0.457015 2 S dxz 190 -0.368499 3 S dxz
32 -0.195707 1 Zn dxz 147 -0.149476 2 S dxz
29 0.136806 1 Zn pz 26 0.134056 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163627D-02
MO Center= -8.6D-02, 1.8D-01, 3.9D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.409275 1 Zn s 169 -9.893759 3 S s
132 -7.168971 2 S s 170 3.924071 3 S px
133 -3.794817 2 S px 8 -1.683041 1 Zn s
24 1.067584 1 Zn px 57 -1.007568 1 Zn dyy
59 -0.988161 1 Zn dzz 179 0.687030 3 S px
Vector 53 Occ=0.000000D+00 E= 3.517588D-02
MO Center= 3.0D-01, 1.6D-01, 9.3D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.328530 2 S s 24 5.118199 1 Zn px
7 -4.059431 1 Zn s 169 -3.873792 3 S s
142 1.872073 2 S px 179 1.699464 3 S px
27 1.463215 1 Zn px 125 1.095039 2 S s
170 -1.064712 3 S px 15 0.987873 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674804D-02
MO Center= 1.6D-02, 1.4D-01, -1.1D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677978 1 Zn py 16 -0.911344 1 Zn py
171 -0.753793 3 S py 19 -0.742706 1 Zn py
134 -0.665611 2 S py 28 -0.614371 1 Zn py
13 -0.304379 1 Zn py 88 0.278228 1 Zn fyzz
86 0.275592 1 Zn fyyy 81 0.236049 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.821302D-02
MO Center= 2.4D-02, 1.6D-01, 9.2D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684490 1 Zn pz 17 -0.910110 1 Zn pz
20 -0.741635 1 Zn pz 172 -0.741731 3 S pz
135 -0.689477 2 S pz 29 -0.603870 1 Zn pz
14 -0.304252 1 Zn pz 89 0.278256 1 Zn fzzz
87 0.275687 1 Zn fyyz 82 0.235576 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.411834D-02
MO Center= -1.7D+00, 1.6D-01, 8.8D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.283927 1 Zn px 132 14.272745 2 S s
169 -14.284660 3 S s 133 5.593813 2 S px
170 4.268690 3 S px 7 2.173494 1 Zn s
162 -1.328209 3 S s 179 1.243089 3 S px
59 -1.035784 1 Zn dzz 57 -1.000740 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864060D-02
MO Center= 1.8D+00, 1.5D-01, -5.0D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.977637 3 S s 24 6.790408 1 Zn px
132 5.716527 2 S s 170 3.890016 3 S px
7 -2.998292 1 Zn s 162 2.446351 3 S s
125 2.350255 2 S s 57 2.280612 1 Zn dyy
59 2.284200 1 Zn dzz 142 2.104185 2 S px
Vector 58 Occ=0.000000D+00 E= 1.343062D-01
MO Center= -1.6D+00, 1.6D-01, -2.0D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451760 2 S dyz 58 -0.495787 1 Zn dyz
192 -0.439054 3 S dyz 149 0.332729 2 S dyz
84 -0.126818 1 Zn fxyz 186 -0.093462 3 S dyz
52 0.039702 1 Zn dyz 40 0.036346 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.349126D-01
MO Center= -1.7D+00, 1.6D-01, 7.5D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744907 2 S dyy 156 -0.708234 2 S dzz
7 0.539554 1 Zn s 57 -0.417972 1 Zn dyy
142 -0.255104 2 S px 169 -0.243948 3 S s
162 -0.234529 3 S s 193 0.228120 3 S dzz
179 0.220591 3 S px 4 -0.201174 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587711D-01
MO Center= -1.8D+00, 1.6D-01, -3.2D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758368 2 S py 134 -2.449970 2 S py
140 -0.815883 2 S py 180 -0.811480 3 S py
28 0.482555 1 Zn py 171 0.394758 3 S py
152 -0.391140 2 S dxy 177 0.332602 3 S py
49 0.147857 1 Zn dxy 25 0.132207 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619217D-01
MO Center= -1.4D+00, 1.6D-01, 3.0D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.640731 2 S pz 135 -2.268807 2 S pz
181 -1.201891 3 S pz 141 -0.791446 2 S pz
172 0.758827 3 S pz 178 0.421402 3 S pz
29 0.356207 1 Zn pz 153 -0.332907 2 S dxz
50 0.149474 1 Zn dxz 138 -0.124688 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755339D-01
MO Center= -4.4D-01, 1.5D-01, 2.0D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.616184 1 Zn s 54 -7.933544 1 Zn dxx
57 -3.917770 1 Zn dyy 59 -3.902276 1 Zn dzz
142 3.704509 2 S px 179 -3.157441 3 S px
8 -3.042816 1 Zn s 162 3.045927 3 S s
125 2.575314 2 S s 132 2.389883 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924502D-01
MO Center= 1.3D+00, 1.5D-01, -5.0D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575711 3 S pz 172 2.408899 3 S pz
135 1.282724 2 S pz 144 -1.012157 2 S pz
29 -0.852377 1 Zn pz 178 0.729906 3 S pz
190 -0.634378 3 S dxz 153 0.593823 2 S dxz
141 0.275549 2 S pz 56 0.219152 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988959D-01
MO Center= 1.6D+00, 1.5D-01, 3.0D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730325 3 S py 171 -2.443586 3 S py
134 -0.936061 2 S py 177 -0.797555 3 S py
28 0.779741 1 Zn py 189 0.616252 3 S dxy
152 -0.589608 2 S dxy 143 0.574224 2 S py
55 -0.370684 1 Zn dxy 25 0.183228 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234230D-01
MO Center= 1.7D+00, 1.5D-01, -6.5D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483508 3 S dyz 58 -0.664755 1 Zn dyz
155 0.409476 2 S dyz 186 0.328659 3 S dyz
149 0.101296 2 S dyz 84 0.092690 1 Zn fxyz
52 0.071550 1 Zn dyz 40 0.049251 1 Zn dyz
109 0.025738 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274162D-01
MO Center= 1.8D+00, 1.5D-01, 1.1D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.219592 3 S s 7 -0.937832 1 Zn s
24 -0.936172 1 Zn px 193 -0.755668 3 S dzz
191 0.723185 3 S dyy 132 -0.642836 2 S s
59 0.564474 1 Zn dzz 179 -0.508581 3 S px
142 -0.309066 2 S px 156 -0.195892 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400782D-01
MO Center= 4.3D-01, 1.6D-01, 6.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.585429 1 Zn px 169 -14.289687 3 S s
132 12.263303 2 S s 179 4.266711 3 S px
142 3.502129 2 S px 162 -1.851658 3 S s
27 1.677735 1 Zn px 170 1.573603 3 S px
133 1.307631 2 S px 54 0.998263 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.573095D-01
MO Center= -1.7D-01, 1.6D-01, -1.5D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683643 2 S pz 181 1.448481 3 S pz
172 -1.256063 3 S pz 135 -1.247730 2 S pz
153 0.987862 2 S dxz 190 -0.764169 3 S dxz
56 0.484293 1 Zn dxz 17 -0.479522 1 Zn pz
29 0.475241 1 Zn pz 178 -0.455941 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574870D-01
MO Center= -2.5D-01, 1.6D-01, 1.2D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770809 2 S py 180 1.376642 3 S py
134 -1.263959 2 S py 171 -1.260626 3 S py
152 1.029219 2 S dxy 55 0.774438 1 Zn dxy
189 -0.677799 3 S dxy 177 -0.487585 3 S py
28 0.482767 1 Zn py 16 -0.465215 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796624D-01
MO Center= -4.6D-01, 1.6D-01, -3.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.193815 1 Zn s 169 -9.692806 3 S s
125 4.892864 2 S s 24 4.835609 1 Zn px
132 -3.932585 2 S s 170 3.928487 3 S px
57 -2.592992 1 Zn dyy 59 -2.589612 1 Zn dzz
124 -1.660724 2 S s 133 -1.575254 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025079D-01
MO Center= 5.0D-01, 1.6D-01, -3.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.357564 1 Zn px 132 9.019836 2 S s
7 -8.268678 1 Zn s 162 -6.233110 3 S s
125 5.059292 2 S s 133 3.212047 2 S px
169 -2.204913 3 S s 161 1.958781 3 S s
188 1.600172 3 S dxx 57 1.314455 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679669D-01
MO Center= 3.5D-01, 1.6D-01, 4.8D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684682 1 Zn dxz 181 -1.785045 3 S pz
144 1.515310 2 S pz 50 -1.230349 1 Zn dxz
190 1.082444 3 S dxz 153 0.839346 2 S dxz
172 0.597060 3 S pz 32 0.564336 1 Zn dxz
135 -0.453551 2 S pz 38 -0.335477 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711922D-01
MO Center= 5.5D-01, 1.5D-01, -4.4D-07, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624555 1 Zn dxy 180 -1.804339 3 S py
143 1.433561 2 S py 49 -1.250149 1 Zn dxy
189 1.148069 3 S dxy 152 0.746720 2 S dxy
171 0.616255 3 S py 31 0.577255 1 Zn dxy
134 -0.411389 2 S py 37 -0.336563 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.901033D-01
MO Center= -1.5D-01, 1.6D-01, -1.7D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.504324 1 Zn dxx 4 2.559415 1 Zn s
5 2.405527 1 Zn s 169 -2.128193 3 S s
132 -1.789657 2 S s 57 1.670604 1 Zn dyy
59 1.648570 1 Zn dzz 133 -1.258552 2 S px
170 1.237353 3 S px 162 -0.998897 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019497D-01
MO Center= 1.6D-02, 1.6D-01, -1.4D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709833 1 Zn dyz 58 -1.548062 1 Zn dyz
34 -1.363293 1 Zn dyz 40 0.659049 1 Zn dyz
109 0.275761 1 Zn gxxyz 116 0.275374 1 Zn gyyyz
118 0.275001 1 Zn gyzzz 46 -0.218604 1 Zn dyz
103 0.025126 1 Zn gyzzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.250203D-01
MO Center= 1.5D+00, 1.5D-01, -2.1D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638147 3 S s 160 -0.328550 3 S s
162 0.275962 3 S s 30 0.225918 1 Zn dxx
159 -0.202842 3 S s 124 0.192856 2 S s
35 -0.105464 1 Zn dzz 33 -0.104387 1 Zn dyy
123 -0.101414 2 S s 125 0.098801 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951762D-01
MO Center= -1.5D+00, 1.6D-01, -1.4D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632112 2 S s 123 -0.326902 2 S s
125 0.281965 2 S s 161 -0.252758 3 S s
122 -0.208589 2 S s 160 0.127670 3 S s
30 0.124310 1 Zn dxx 121 0.095910 2 S s
162 -0.089966 3 S s 159 0.079360 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703242D-01
MO Center= 2.4D-02, 1.6D-01, 7.4D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631740 1 Zn dxy 49 0.226223 1 Zn dxy
177 0.043113 3 S py 43 0.033912 1 Zn dxy
140 -0.025697 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684977D-01
MO Center= 1.6D-02, 1.6D-01, -7.5D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.868983 1 Zn dyy 35 -0.782441 1 Zn dzz
51 0.109371 1 Zn dyy 53 -0.095387 1 Zn dzz
30 -0.082011 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684422D-01
MO Center= 1.7D-02, 1.6D-01, 3.3D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658639 1 Zn dyz 52 0.205660 1 Zn dyz
46 0.035561 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665304D-01
MO Center= 1.7D-02, 1.6D-01, -6.5D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632947 1 Zn dxz 50 0.226953 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033180 3 S pz
141 -0.030394 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620960D-01
MO Center= -1.0D-02, 1.6D-01, 6.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875889 1 Zn dxx 35 -0.533348 1 Zn dzz
33 -0.379231 1 Zn dyy 124 -0.176225 2 S s
161 -0.163030 3 S s 48 0.105987 1 Zn dxx
123 0.086192 2 S s 53 -0.082400 1 Zn dzz
160 0.077825 3 S s 176 -0.065610 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738988D-01
MO Center= -3.1D-01, 1.6D-01, -4.7D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356567 1 Zn s 139 -0.321729 2 S px
176 0.262063 3 S px 3 0.176614 1 Zn s
125 0.170698 2 S s 136 -0.169972 2 S px
35 -0.158906 1 Zn dzz 162 0.157109 3 S s
33 -0.151760 1 Zn dyy 173 0.135227 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294965D-01
MO Center= 2.7D-01, 1.5D-01, -2.5D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418518 3 S px 139 0.366421 2 S px
173 0.209256 3 S px 136 0.190282 2 S px
142 0.152853 2 S px 179 0.149186 3 S px
166 -0.144658 3 S px 15 -0.129545 1 Zn px
162 0.130141 3 S s 129 -0.129187 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269776D-01
MO Center= 2.0D+00, 1.5D-01, 3.4D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616210 3 S py 174 0.296483 3 S py
180 0.262507 3 S py 167 -0.203049 3 S py
31 -0.186323 1 Zn dxy 164 -0.106841 3 S py
171 -0.079778 3 S py 189 -0.058821 3 S dxy
16 0.051406 1 Zn py 19 0.046275 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669150D-01
MO Center= 5.1D-01, 1.5D-01, -1.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452081 3 S pz 141 0.337935 2 S pz
181 0.242380 3 S pz 175 0.218086 3 S pz
144 0.198159 2 S pz 138 0.164461 2 S pz
168 -0.150786 3 S pz 131 -0.113673 2 S pz
17 0.095813 1 Zn pz 20 0.084885 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248485D-01
MO Center= -5.4D-01, 1.6D-01, 3.4D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466506 2 S pz 178 -0.369491 3 S pz
32 0.256787 1 Zn dxz 144 0.255588 2 S pz
138 0.227872 2 S pz 181 -0.184058 3 S pz
175 -0.179112 3 S pz 131 -0.156314 2 S pz
168 0.122907 3 S pz 128 -0.082916 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099628D-01
MO Center= -2.0D+00, 1.6D-01, 6.0D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563800 2 S py 143 0.334581 2 S py
137 0.274032 2 S py 130 -0.189681 2 S py
31 0.185425 1 Zn dxy 127 -0.100703 2 S py
134 -0.085185 2 S py 16 0.069052 1 Zn py
177 -0.067210 3 S py 19 0.060614 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593565D-01
MO Center= -4.3D-02, 1.6D-01, 3.7D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484367 1 Zn s 7 -0.363523 1 Zn s
139 0.325972 2 S px 176 -0.320475 3 S px
30 -0.290683 1 Zn dxx 142 0.240247 2 S px
124 0.214030 2 S s 179 -0.206942 3 S px
161 0.203307 3 S s 136 0.157907 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115973D-01
MO Center= -4.2D-02, 1.5D-01, -3.2D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587118 1 Zn py 16 0.397323 1 Zn py
19 0.332839 1 Zn py 140 -0.212671 2 S py
143 -0.206625 2 S py 177 -0.186897 3 S py
180 -0.163485 3 S py 189 -0.145521 3 S dxy
152 0.126873 2 S dxy 137 -0.099837 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055823D-01
MO Center= -3.2D-02, 1.6D-01, 2.8D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601120 1 Zn pz 17 0.392502 1 Zn pz
20 0.329125 1 Zn pz 144 -0.212709 2 S pz
141 -0.208954 2 S pz 178 -0.207805 3 S pz
181 -0.188437 3 S pz 153 0.133889 2 S dxz
190 -0.122453 3 S dxz 138 -0.098365 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264772D-01
MO Center= -8.7D-01, 1.6D-01, 2.1D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096530 2 S s 7 -0.977174 1 Zn s
8 0.889366 1 Zn s 4 0.605476 1 Zn s
169 0.564028 3 S s 133 0.348591 2 S px
142 0.291937 2 S px 5 0.236098 1 Zn s
179 -0.237131 3 S px 170 -0.230508 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164404D-01
MO Center= 5.0D-01, 1.6D-01, 2.6D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572361 1 Zn px 169 0.566126 3 S s
162 -0.347262 3 S s 125 0.270612 2 S s
132 -0.256389 2 S s 8 0.246299 1 Zn s
161 -0.244447 3 S s 24 0.236654 1 Zn px
124 0.216340 2 S s 7 -0.210826 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917847D-02
MO Center= -1.5D-01, 1.6D-01, 1.6D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828765 1 Zn py 134 0.370765 2 S py
25 -0.303082 1 Zn py 171 0.253579 3 S py
16 -0.194323 1 Zn py 19 -0.160894 1 Zn py
189 0.121859 3 S dxy 152 -0.109207 2 S dxy
140 -0.102429 2 S py 177 -0.083822 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850380D-02
MO Center= -4.4D-01, 1.6D-01, -3.7D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841933 1 Zn pz 135 0.421992 2 S pz
26 -0.308730 1 Zn pz 17 -0.191408 1 Zn pz
172 0.186193 3 S pz 20 -0.158670 1 Zn pz
153 -0.118325 2 S dxz 141 -0.106160 2 S pz
190 0.095837 3 S dxz 178 -0.072311 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.145897D-02
MO Center= -9.7D-01, 1.6D-01, 4.0D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.590318 2 S px 132 0.959756 2 S s
169 -0.917864 3 S s 24 0.752628 1 Zn px
170 -0.609177 3 S px 179 0.444040 3 S px
7 0.403276 1 Zn s 8 -0.380750 1 Zn s
59 -0.372827 1 Zn dzz 57 -0.348172 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813223D-02
MO Center= 5.5D-02, 1.6D-01, 2.5D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216291 2 S py 171 -1.096467 3 S py
143 -0.375181 2 S py 180 0.283616 3 S py
55 0.199387 1 Zn dxy 140 -0.156826 2 S py
177 0.144525 3 S py 189 -0.102182 3 S dxy
137 -0.088095 2 S py 174 0.081830 3 S py
Vector 42 Occ=0.000000D+00 E=-5.607810D-02
MO Center= 1.0D-01, 1.5D-01, -9.6D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.300835 2 S pz 172 -1.039595 3 S pz
144 -0.398483 2 S pz 181 0.321894 3 S pz
29 -0.220159 1 Zn pz 56 0.185758 1 Zn dxz
141 -0.153057 2 S pz 178 0.141042 3 S pz
138 -0.088540 2 S pz 190 -0.082809 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.507649D-02
MO Center= 1.1D+00, 1.4D-01, 6.8D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.327723 2 S s 169 -5.180620 3 S s
24 4.404108 1 Zn px 170 2.492032 3 S px
133 2.105757 2 S px 142 0.641213 2 S px
27 0.499682 1 Zn px 179 0.424128 3 S px
15 0.365487 1 Zn px 59 0.208871 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984925D-02
MO Center= 5.1D-02, 1.6D-01, -3.6D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697275 1 Zn dyz 192 0.260770 3 S dyz
155 0.216210 2 S dyz 52 -0.164279 1 Zn dyz
40 -0.146308 1 Zn dyz 34 -0.121626 1 Zn dyz
186 0.066107 3 S dyz 149 0.054411 2 S dyz
116 -0.053987 1 Zn gyyyz 118 -0.054019 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947692D-02
MO Center= 5.2D-02, 1.6D-01, -2.6D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.174888 2 S s 59 -0.985617 1 Zn dzz
7 0.912154 1 Zn s 24 0.696507 1 Zn px
8 -0.680834 1 Zn s 57 0.659362 1 Zn dyy
169 -0.602199 3 S s 170 0.518431 3 S px
54 -0.295081 1 Zn dxx 133 0.235808 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314882D-02
MO Center= -3.8D-01, 1.8D-01, 4.1D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129662 1 Zn s 8 -3.532365 1 Zn s
54 -1.616952 1 Zn dxx 132 1.594829 2 S s
169 1.421130 3 S s 57 -1.248879 1 Zn dyy
59 -0.915541 1 Zn dzz 142 0.794763 2 S px
179 -0.728094 3 S px 133 -0.564981 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944962D-02
MO Center= 7.4D-02, 1.5D-01, -7.0D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.829768 3 S py 134 1.783149 2 S py
28 -1.641756 1 Zn py 25 -0.557699 1 Zn py
180 -0.497717 3 S py 143 -0.493740 2 S py
189 0.126827 3 S dxy 177 -0.116965 3 S py
152 -0.115719 2 S dxy 140 -0.113441 2 S py
Vector 48 Occ=0.000000D+00 E=-1.899600D-02
MO Center= 3.7D-01, 1.5D-01, -5.0D-07, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366500 1 Zn px 169 -2.354881 3 S s
132 2.038001 2 S s 125 -0.985289 2 S s
162 0.787287 3 S s 170 -0.612788 3 S px
7 -0.522178 1 Zn s 133 -0.391627 2 S px
8 0.363005 1 Zn s 179 0.265145 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794263D-02
MO Center= 2.6D-01, 1.6D-01, 1.1D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979220 3 S pz 135 1.693076 2 S pz
29 -1.634137 1 Zn pz 181 -0.618895 3 S pz
26 -0.556914 1 Zn pz 144 -0.438004 2 S pz
178 -0.122464 3 S pz 153 -0.120523 2 S dxz
190 0.107097 3 S dxz 141 -0.102617 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.255865D-04
MO Center= 3.6D-02, 1.7D-01, 5.3D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317338 1 Zn dxy 180 -0.866211 3 S py
143 0.853129 2 S py 189 -0.425995 3 S dxy
152 -0.367434 2 S dxy 171 0.338255 3 S py
134 -0.289981 2 S py 31 -0.201888 1 Zn dxy
183 -0.145242 3 S dxy 146 -0.129417 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.888266D-03
MO Center= 3.0D-02, 1.6D-01, -7.3D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.368004 1 Zn dxz 181 -0.888795 3 S pz
144 0.879990 2 S pz 153 -0.396655 2 S dxz
135 -0.379603 2 S pz 190 -0.364997 3 S dxz
172 0.245440 3 S pz 32 -0.195710 1 Zn dxz
147 -0.136253 2 S dxz 184 -0.131664 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.193561D-02
MO Center= -1.9D-01, 1.8D-01, 2.5D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.539620 1 Zn s 169 -9.320177 3 S s
132 -7.785622 2 S s 133 -3.972325 2 S px
170 3.786204 3 S px 8 -1.730346 1 Zn s
59 -1.021558 1 Zn dzz 57 -0.998082 1 Zn dyy
179 0.646233 3 S px 24 0.547616 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.852690D-02
MO Center= 3.4D-01, 1.5D-01, 1.3D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.106696 2 S s 24 5.901503 1 Zn px
169 -4.589058 3 S s 7 -3.316284 1 Zn s
142 1.909766 2 S px 179 1.798987 3 S px
27 1.500805 1 Zn px 162 -1.042540 3 S s
125 1.026266 2 S s 15 1.011138 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.640095D-02
MO Center= 4.7D-02, 1.4D-01, -1.1D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679846 1 Zn py 16 -0.906727 1 Zn py
19 -0.739098 1 Zn py 134 -0.702869 2 S py
171 -0.698598 3 S py 28 -0.625445 1 Zn py
13 -0.303385 1 Zn py 88 0.276539 1 Zn fyzz
86 0.274424 1 Zn fyyy 81 0.233390 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.843290D-02
MO Center= 3.1D-02, 1.6D-01, 9.3D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680289 1 Zn pz 17 -0.912859 1 Zn pz
20 -0.744103 1 Zn pz 172 -0.721968 3 S pz
135 -0.690918 2 S pz 29 -0.620483 1 Zn pz
14 -0.304983 1 Zn pz 89 0.277299 1 Zn fzzz
87 0.275181 1 Zn fyyz 82 0.236142 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.752228D-02
MO Center= -7.1D-01, 1.6D-01, 2.9D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.239908 1 Zn px 169 -15.851125 3 S s
132 14.418464 2 S s 133 5.395715 2 S px
170 5.264835 3 S px 7 2.381387 1 Zn s
18 -0.972016 1 Zn px 179 0.758692 3 S px
27 0.733602 1 Zn px 162 -0.727918 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758606D-02
MO Center= 7.8D-01, 1.5D-01, 4.9D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.661299 1 Zn s 169 3.678183 3 S s
24 -3.281336 1 Zn px 170 -2.725378 3 S px
162 -2.631550 3 S s 125 -2.595131 2 S s
59 -2.533126 1 Zn dzz 132 -2.528988 2 S s
57 -2.479325 1 Zn dyy 142 -2.310840 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679764D-01
MO Center= 5.7D-01, 1.5D-01, -2.7D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323632 3 S py 171 -1.899800 3 S py
143 -1.754405 2 S py 134 1.277989 2 S py
177 -0.711289 3 S py 140 0.593790 2 S py
189 0.248823 3 S dxy 49 -0.163219 1 Zn dxy
28 0.144139 1 Zn py 174 -0.110981 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747873D-01
MO Center= -7.7D-01, 1.6D-01, 4.3D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.420626 2 S pz 135 -1.950943 2 S pz
181 -1.645065 3 S pz 172 1.176236 3 S pz
141 -0.775988 2 S pz 178 0.550401 3 S pz
153 -0.231765 2 S dxz 29 0.179590 1 Zn pz
50 0.165031 1 Zn dxz 138 -0.115369 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761450D-01
MO Center= -1.6D-01, 1.5D-01, -4.1D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.879922 1 Zn s 54 -7.409430 1 Zn dxx
59 -3.615692 1 Zn dzz 57 -3.536897 1 Zn dyy
142 3.497257 2 S px 179 -3.077762 3 S px
8 -2.829053 1 Zn s 162 2.781433 3 S s
125 2.698517 2 S s 132 2.522099 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775102D-01
MO Center= 8.0D-01, 1.5D-01, 4.2D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291415 3 S dyz 155 -0.842145 2 S dyz
186 0.285830 3 S dyz 58 -0.206037 1 Zn dyz
149 -0.181942 2 S dyz 84 0.161474 1 Zn fxyz
52 0.025937 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795721D-01
MO Center= 5.6D-01, 1.5D-01, -6.5D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.099512 1 Zn s 54 -2.961048 1 Zn dxx
57 -1.834345 1 Zn dyy 59 -1.656729 1 Zn dzz
142 1.321649 2 S px 8 -1.218719 1 Zn s
162 0.932056 3 S s 125 0.922744 2 S s
179 -0.812766 3 S px 133 -0.698247 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933229D-01
MO Center= -5.8D-01, 1.7D-01, 5.8D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280839 2 S py 134 2.209008 2 S py
171 1.773518 3 S py 180 -1.625472 3 S py
28 -0.914484 1 Zn py 140 0.666256 2 S py
152 0.614922 2 S dxy 189 -0.598331 3 S dxy
177 0.449427 3 S py 25 -0.231525 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.024984D-01
MO Center= 7.2D-01, 1.5D-01, -3.4D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393233 3 S pz 172 2.295451 3 S pz
135 1.713499 2 S pz 144 -1.611849 2 S pz
29 -0.910024 1 Zn pz 178 0.694044 3 S pz
190 -0.582433 3 S dxz 153 0.552821 2 S dxz
141 0.462529 2 S pz 26 -0.232516 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262741D-01
MO Center= -8.6D-01, 1.6D-01, -1.3D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293927 2 S dyz 192 0.831756 3 S dyz
58 -0.724211 1 Zn dyz 149 0.289794 2 S dyz
186 0.190809 3 S dyz 52 0.071597 1 Zn dyz
40 0.052579 1 Zn dyz 84 -0.031801 1 Zn fxyz
109 0.027647 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271301D-01
MO Center= -8.3D-01, 1.6D-01, 1.7D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.130480 3 S s 7 -0.852557 1 Zn s
24 -0.781601 1 Zn px 156 0.645868 2 S dzz
154 -0.639394 2 S dyy 57 0.519044 1 Zn dyy
132 -0.465864 2 S s 179 -0.446659 3 S px
191 -0.420290 3 S dyy 193 0.409571 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409476D-01
MO Center= 4.4D-01, 1.6D-01, -1.8D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561330 1 Zn px 169 -14.171741 3 S s
132 12.313329 2 S s 179 4.246701 3 S px
142 3.516013 2 S px 162 -1.770116 3 S s
27 1.673377 1 Zn px 170 1.530829 3 S px
133 1.339665 2 S px 125 1.031845 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621441D-01
MO Center= 5.9D-02, 1.6D-01, 1.9D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.594930 3 S py 143 1.430112 2 S py
171 -1.220794 3 S py 134 -1.151772 2 S py
189 -0.935114 3 S dxy 152 0.879977 2 S dxy
16 -0.477675 1 Zn py 28 0.449107 1 Zn py
140 -0.421538 2 S py 177 -0.412774 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745350D-01
MO Center= -1.2D-01, 1.6D-01, -4.6D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469021 2 S pz 181 1.359442 3 S pz
172 -1.096000 3 S pz 135 -1.081438 2 S pz
153 1.000586 2 S dxz 190 -0.871145 3 S dxz
17 -0.467591 1 Zn pz 178 -0.410117 3 S pz
29 0.406899 1 Zn pz 141 -0.383952 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864926D-01
MO Center= -2.9D-01, 1.6D-01, 2.4D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.455795 1 Zn s 169 -8.630931 3 S s
132 -6.334316 2 S s 170 3.525398 3 S px
125 3.410586 2 S s 59 -2.742926 1 Zn dzz
57 -2.717152 1 Zn dyy 133 -2.466940 2 S px
24 2.004254 1 Zn px 124 -1.287832 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016090D-01
MO Center= 2.3D-01, 1.6D-01, 2.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.215781 1 Zn px 132 7.542528 2 S s
162 -6.483603 3 S s 125 5.987605 2 S s
169 -4.630025 3 S s 7 -3.762850 1 Zn s
133 2.726470 2 S px 161 1.927669 3 S s
124 -1.548896 2 S s 188 1.536515 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682130D-01
MO Center= -9.8D-02, 1.5D-01, -4.9D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699527 1 Zn dxy 180 -1.672328 3 S py
143 1.628164 2 S py 49 -1.256803 1 Zn dxy
152 1.015450 2 S dxy 189 0.916132 3 S dxy
31 0.577281 1 Zn dxy 171 0.526651 3 S py
134 -0.519554 2 S py 37 -0.340873 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778685D-01
MO Center= 1.9D-01, 1.6D-01, 4.4D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680474 1 Zn dxz 181 -1.723945 3 S pz
144 1.532589 2 S pz 50 -1.297046 1 Zn dxz
190 1.020258 3 S dxz 153 0.901786 2 S dxz
32 0.599201 1 Zn dxz 172 0.557911 3 S pz
135 -0.463964 2 S pz 38 -0.347070 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966253D-01
MO Center= 1.7D-02, 1.6D-01, 7.7D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.782108 1 Zn dxx 4 2.594788 1 Zn s
5 2.494694 1 Zn s 169 -2.037342 3 S s
59 1.805898 1 Zn dzz 57 1.793229 1 Zn dyy
132 -1.640757 2 S s 170 1.240888 3 S px
133 -1.070120 2 S px 162 -0.905663 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002307D-01
MO Center= 1.6D-02, 1.6D-01, -1.7D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710182 1 Zn dyz 58 -1.551063 1 Zn dyz
34 -1.364300 1 Zn dyz 40 0.659603 1 Zn dyz
109 0.275798 1 Zn gxxyz 116 0.275307 1 Zn gyyyz
118 0.274988 1 Zn gyzzz 46 -0.218783 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032022 0.299270 0.000000 -0.000007 0.000068 0.000000
2 S -4.187677 0.306948 0.000000 0.000003 -0.000041 -0.000000
3 S 4.155655 0.279878 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 72312.4 date: Thu Mar 31 01:10:45 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2575.577854405329
One electron energy = -4088.047488850925
Coulomb energy = 1373.916981350189
Exchange-Corr. energy = -122.281989819564
Nuclear repulsion energy = 260.834642914972
Numeric. integr. density = 60.999999960444
Total iterative time = 82.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.707614D-01
MO Center= -2.0D+00, 1.7D-01, 4.8D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714334 2 S s 123 -0.361418 2 S s
125 0.277057 2 S s 122 -0.220541 2 S s
30 0.136455 1 Zn dxx 121 0.102394 2 S s
154 0.063871 2 S dyy 33 -0.061175 1 Zn dyy
35 -0.061463 1 Zn dzz 139 0.056240 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947304D-01
MO Center= 1.8D+00, 1.5D-01, 1.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658243 3 S s 160 -0.341206 3 S s
162 0.296663 3 S s 159 -0.214084 3 S s
30 0.209497 1 Zn dxx 33 -0.101376 1 Zn dyy
124 -0.100789 2 S s 158 0.098787 3 S s
35 -0.098110 1 Zn dzz 188 0.069261 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715701D-01
MO Center= 1.2D-02, 1.6D-01, -3.0D-05, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631387 1 Zn dxz 50 0.221752 1 Zn dxz
141 -0.042659 2 S pz 178 0.034302 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708284D-01
MO Center= 6.0D-03, 1.6D-01, 4.4D-05, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631331 1 Zn dxy 49 0.224344 1 Zn dxy
140 -0.047888 2 S py 43 0.033789 1 Zn dxy
177 0.025418 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689544D-01
MO Center= 1.9D-02, 1.6D-01, 3.4D-06, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884758 1 Zn dyy 35 -0.758520 1 Zn dzz
30 -0.120232 1 Zn dxx 51 0.111256 1 Zn dyy
53 -0.091265 1 Zn dzz 161 0.028217 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688609D-01
MO Center= 1.7D-02, 1.6D-01, 6.6D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658886 1 Zn dyz 52 0.204350 1 Zn dyz
46 0.035394 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641203D-01
MO Center= 1.0D-01, 1.6D-01, 3.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872929 1 Zn dxx 35 -0.565855 1 Zn dzz
33 -0.339031 1 Zn dyy 161 -0.197463 3 S s
124 -0.124021 2 S s 48 0.103822 1 Zn dxx
160 0.096379 3 S s 53 -0.084957 1 Zn dzz
139 0.082631 2 S px 159 0.062277 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842198D-01
MO Center= -1.2D+00, 1.6D-01, 3.4D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437625 2 S px 4 -0.337299 1 Zn s
136 0.217250 2 S px 125 -0.193381 2 S s
3 -0.164022 1 Zn s 35 0.162347 1 Zn dzz
33 0.153419 1 Zn dyy 129 -0.150956 2 S px
176 -0.144985 3 S px 162 -0.141904 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616309D-01
MO Center= -2.1D+00, 1.7D-01, 5.0D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631317 2 S py 137 0.304802 2 S py
143 0.249462 2 S py 130 -0.207472 2 S py
31 0.194435 1 Zn dxy 127 -0.109011 2 S py
134 -0.076909 2 S py 152 0.056019 2 S dxy
16 0.036987 1 Zn py 19 0.033704 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461422D-01
MO Center= -2.1D+00, 1.7D-01, 5.1D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620486 2 S pz 138 0.301327 2 S pz
144 0.259747 2 S pz 131 -0.204761 2 S pz
32 0.169477 1 Zn dxz 128 -0.107765 2 S pz
135 -0.079257 2 S pz 178 0.060608 3 S pz
153 0.053908 2 S dxz 181 0.042909 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.310060D-01
MO Center= 1.1D+00, 1.5D-01, 8.0D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454190 3 S px 139 0.288774 2 S px
173 0.234929 3 S px 179 0.171722 3 S px
166 -0.161500 3 S px 162 0.143722 3 S s
4 0.141953 1 Zn s 136 0.141269 2 S px
161 0.132471 3 S s 15 -0.116265 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900585D-01
MO Center= 2.0D+00, 1.5D-01, 7.2D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595675 3 S pz 175 0.291746 3 S pz
181 0.285725 3 S pz 32 -0.204524 1 Zn dxz
168 -0.198787 3 S pz 165 -0.105007 3 S pz
141 -0.083463 2 S pz 172 -0.079314 3 S pz
17 0.051718 1 Zn pz 190 -0.048457 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926705D-01
MO Center= 2.0D+00, 1.5D-01, 2.0D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556169 3 S py 180 0.331249 3 S py
174 0.268434 3 S py 167 -0.187039 3 S py
31 -0.178024 1 Zn dxy 164 -0.099199 3 S py
16 0.083321 1 Zn py 171 -0.083180 3 S py
19 0.073102 1 Zn py 140 -0.050931 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626897D-01
MO Center= -5.3D-02, 1.6D-01, -2.8D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474386 1 Zn s 139 0.322886 2 S px
176 -0.322950 3 S px 7 -0.320232 1 Zn s
30 -0.279269 1 Zn dxx 124 0.227857 2 S s
142 0.227209 2 S px 179 -0.207326 3 S px
161 0.192314 3 S s 173 -0.157980 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108389D-01
MO Center= -2.3D-02, 1.6D-01, 4.2D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585969 1 Zn pz 17 0.392202 1 Zn pz
20 0.329383 1 Zn pz 178 -0.191851 3 S pz
141 -0.178354 2 S pz 144 -0.162257 2 S pz
181 -0.161551 3 S pz 153 0.160586 2 S dxz
190 -0.130419 3 S dxz 175 -0.091171 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106440D-01
MO Center= 9.7D-03, 1.6D-01, 1.8D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587525 1 Zn py 16 0.391327 1 Zn py
19 0.327764 1 Zn py 177 -0.221574 3 S py
180 -0.193288 3 S py 140 -0.177510 2 S py
152 0.169513 2 S dxy 143 -0.167127 2 S py
189 -0.112672 3 S dxy 174 -0.103467 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293543D-01
MO Center= -1.4D+00, 1.6D-01, 2.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.396889 2 S s 7 -1.084041 1 Zn s
8 0.799345 1 Zn s 4 0.599540 1 Zn s
133 0.411298 2 S px 169 0.379427 3 S s
142 0.347165 2 S px 5 0.252381 1 Zn s
24 0.220532 1 Zn px 124 -0.213024 2 S s
Vector 37 Occ=0.000000D+00 E=-1.170021D-01
MO Center= 9.0D-01, 1.5D-01, -8.5D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545816 1 Zn px 169 0.500454 3 S s
8 0.404963 1 Zn s 162 -0.370201 3 S s
24 0.323187 1 Zn px 7 -0.274136 1 Zn s
161 -0.230344 3 S s 4 0.222487 1 Zn s
125 0.222026 2 S s 124 0.217302 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021448D-02
MO Center= -8.2D-01, 1.6D-01, 2.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785692 1 Zn py 134 0.514737 2 S py
25 -0.319604 1 Zn py 16 -0.188269 1 Zn py
152 -0.165952 2 S dxy 19 -0.155745 1 Zn py
171 0.150294 3 S py 140 -0.121304 2 S py
55 0.103037 1 Zn dxy 189 0.083247 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.965102D-02
MO Center= -6.2D-01, 1.6D-01, 1.8D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804315 1 Zn pz 135 0.474802 2 S pz
26 -0.339464 1 Zn pz 17 -0.186449 1 Zn pz
172 0.186332 3 S pz 20 -0.154418 1 Zn pz
153 -0.150847 2 S dxz 141 -0.114598 2 S pz
190 0.098632 3 S dxz 178 -0.071521 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.241010D-02
MO Center= -1.3D+00, 1.6D-01, 5.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675141 2 S px 132 1.466110 2 S s
169 -1.353740 3 S s 24 1.169081 1 Zn px
7 0.568166 1 Zn s 8 -0.513716 1 Zn s
179 0.488540 3 S px 59 -0.402618 1 Zn dzz
170 -0.389637 3 S px 57 -0.345369 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.936239D-02
MO Center= 2.4D-01, 1.6D-01, -1.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230292 2 S pz 172 -1.006646 3 S pz
144 -0.307527 2 S pz 181 0.285811 3 S pz
29 -0.266167 1 Zn pz 56 0.194618 1 Zn dxz
141 -0.149963 2 S pz 178 0.144350 3 S pz
153 -0.093351 2 S dxz 138 -0.086193 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849738D-02
MO Center= 2.5D-01, 1.6D-01, 2.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274713 2 S py 171 -0.937356 3 S py
28 -0.381311 1 Zn py 143 -0.302982 2 S py
180 0.298232 3 S py 55 0.200657 1 Zn dxy
140 -0.149102 2 S py 177 0.147967 3 S py
152 -0.103118 2 S dxy 137 -0.086902 2 S py
Vector 43 Occ=0.000000D+00 E=-5.648393D-02
MO Center= 1.5D+00, 1.5D-01, 8.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.285715 2 S s 169 -4.805047 3 S s
24 4.198253 1 Zn px 170 2.530830 3 S px
133 1.767627 2 S px 142 0.798716 2 S px
27 0.557901 1 Zn px 8 -0.395976 1 Zn s
15 0.370639 1 Zn px 125 0.304697 2 S s
Vector 44 Occ=0.000000D+00 E=-4.261243D-02
MO Center= -1.1D-01, 1.6D-01, 1.1D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663967 1 Zn dyz 155 0.363854 2 S dyz
192 0.203379 3 S dyz 52 -0.166800 1 Zn dyz
40 -0.145953 1 Zn dyz 34 -0.115980 1 Zn dyz
149 0.088282 2 S dyz 116 -0.053950 1 Zn gyyyz
118 -0.053995 1 Zn gyzzz 186 0.053662 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208600D-02
MO Center= -1.3D-01, 1.6D-01, 1.4D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854468 1 Zn dyy 59 -0.799185 1 Zn dzz
132 -0.746872 2 S s 169 0.538216 3 S s
24 -0.485287 1 Zn px 133 -0.310244 2 S px
170 -0.255447 3 S px 156 -0.186586 2 S dzz
154 0.175443 2 S dyy 27 -0.101517 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475218D-02
MO Center= -6.3D-01, 1.6D-01, -1.0D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.403376 1 Zn s 8 -3.547137 1 Zn s
169 1.849613 3 S s 54 -1.608341 1 Zn dxx
59 -1.144422 1 Zn dzz 57 -1.120717 1 Zn dyy
133 -0.976597 2 S px 132 0.922650 2 S s
142 0.735496 2 S px 179 -0.724157 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138093D-02
MO Center= 6.0D-01, 1.6D-01, -8.2D-03, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.399919 3 S s 27 2.326910 1 Zn px
132 2.110024 2 S s 7 -1.262666 1 Zn s
125 -1.038110 2 S s 162 0.716194 3 S s
170 -0.687415 3 S px 8 0.670328 1 Zn s
54 0.435191 1 Zn dxx 179 0.356121 3 S px
Vector 48 Occ=0.000000D+00 E=-2.002766D-02
MO Center= 2.4D-01, 1.6D-01, 1.9D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961405 3 S pz 29 -1.630281 1 Zn pz
135 1.557842 2 S pz 181 -0.642162 3 S pz
26 -0.515549 1 Zn pz 144 -0.305463 2 S pz
56 0.206209 1 Zn dxz 153 -0.165757 2 S dxz
178 -0.126728 3 S pz 141 -0.096720 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894548D-02
MO Center= 3.7D-01, 1.5D-01, -1.5D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054810 3 S py 28 -1.610317 1 Zn py
134 1.449393 2 S py 180 -0.740930 3 S py
25 -0.501827 1 Zn py 55 0.278788 1 Zn dxy
143 -0.237012 2 S py 152 -0.185697 2 S dxy
177 -0.143162 3 S py 174 -0.092524 3 S py
Vector 50 Occ=0.000000D+00 E=-1.938151D-03
MO Center= 6.0D-02, 1.6D-01, 5.7D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.260151 1 Zn dxy 143 0.850101 2 S py
180 -0.797056 3 S py 134 -0.586569 2 S py
152 -0.481042 2 S dxy 189 -0.323839 3 S dxy
25 0.260516 1 Zn py 31 -0.196409 1 Zn dxy
28 0.175522 1 Zn py 146 -0.154588 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.620605D-03
MO Center= 4.3D-02, 1.6D-01, -7.3D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267669 1 Zn dxz 144 0.846752 2 S pz
181 -0.814803 3 S pz 135 -0.489951 2 S pz
153 -0.457000 2 S dxz 190 -0.368478 3 S dxz
32 -0.195698 1 Zn dxz 147 -0.149470 2 S dxz
29 0.136806 1 Zn pz 26 0.134158 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163540D-02
MO Center= -8.7D-02, 1.6D-01, -1.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.405379 1 Zn s 169 -9.897541 3 S s
132 -7.162263 2 S s 170 3.922672 3 S px
133 -3.794763 2 S px 8 -1.682644 1 Zn s
24 1.072782 1 Zn px 57 -1.007430 1 Zn dyy
59 -0.987936 1 Zn dzz 179 0.689116 3 S px
Vector 53 Occ=0.000000D+00 E= 3.517247D-02
MO Center= 3.1D-01, 1.6D-01, 2.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.338315 2 S s 24 5.118647 1 Zn px
7 -4.082772 1 Zn s 169 -3.864289 3 S s
142 1.872089 2 S px 179 1.698981 3 S px
27 1.463128 1 Zn px 125 1.094356 2 S s
170 -1.068870 3 S px 15 0.987576 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674735D-02
MO Center= 1.6D-02, 1.5D-01, 8.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677921 1 Zn py 16 -0.911374 1 Zn py
171 -0.753864 3 S py 19 -0.742710 1 Zn py
134 -0.665528 2 S py 28 -0.614473 1 Zn py
13 -0.304385 1 Zn py 88 0.278233 1 Zn fyzz
86 0.275597 1 Zn fyyy 81 0.236054 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.820937D-02
MO Center= 2.4D-02, 1.6D-01, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684450 1 Zn pz 17 -0.910100 1 Zn pz
20 -0.741637 1 Zn pz 172 -0.741586 3 S pz
135 -0.689283 2 S pz 29 -0.604000 1 Zn pz
14 -0.304253 1 Zn pz 89 0.278259 1 Zn fzzz
87 0.275690 1 Zn fyyz 82 0.235573 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.411878D-02
MO Center= -1.7D+00, 1.7D-01, 5.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.281126 1 Zn px 132 14.269773 2 S s
169 -14.282401 3 S s 133 5.593359 2 S px
170 4.267467 3 S px 7 2.175741 1 Zn s
162 -1.329329 3 S s 179 1.243970 3 S px
59 -1.036667 1 Zn dzz 57 -1.001631 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864103D-02
MO Center= 1.8D+00, 1.5D-01, 2.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.983315 3 S s 24 6.795810 1 Zn px
132 5.721227 2 S s 170 3.891798 3 S px
7 -2.996388 1 Zn s 162 2.445865 3 S s
125 2.349663 2 S s 57 2.280215 1 Zn dyy
59 2.283809 1 Zn dzz 142 2.103841 2 S px
Vector 58 Occ=0.000000D+00 E= 1.343057D-01
MO Center= -1.6D+00, 1.7D-01, 4.6D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451748 2 S dyz 58 -0.495780 1 Zn dyz
192 -0.439045 3 S dyz 149 0.332727 2 S dyz
84 -0.126811 1 Zn fxyz 186 -0.093460 3 S dyz
52 0.039700 1 Zn dyz 40 0.036346 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.349121D-01
MO Center= -1.7D+00, 1.7D-01, 4.7D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744900 2 S dyy 156 -0.708230 2 S dzz
7 0.539639 1 Zn s 57 -0.417987 1 Zn dyy
142 -0.255051 2 S px 169 -0.244123 3 S s
162 -0.234439 3 S s 193 0.228100 3 S dzz
179 0.220566 3 S px 4 -0.201162 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587722D-01
MO Center= -1.8D+00, 1.6D-01, 4.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758345 2 S py 134 -2.449923 2 S py
140 -0.815873 2 S py 180 -0.811591 3 S py
28 0.482553 1 Zn py 171 0.394887 3 S py
152 -0.391128 2 S dxy 177 0.332620 3 S py
49 0.147851 1 Zn dxy 25 0.132213 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619199D-01
MO Center= -1.4D+00, 1.6D-01, 8.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.640552 2 S pz 135 -2.268605 2 S pz
181 -1.202267 3 S pz 141 -0.791389 2 S pz
172 0.759093 3 S pz 178 0.421529 3 S pz
29 0.356112 1 Zn pz 153 -0.332837 2 S dxz
50 0.149487 1 Zn dxz 138 -0.124680 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755319D-01
MO Center= -4.4D-01, 1.6D-01, 8.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.616687 1 Zn s 54 -7.933590 1 Zn dxx
57 -3.917954 1 Zn dyy 59 -3.902432 1 Zn dzz
142 3.704288 2 S px 179 -3.157620 3 S px
8 -3.042917 1 Zn s 162 3.045980 3 S s
125 2.575194 2 S s 132 2.389613 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924380D-01
MO Center= 1.3D+00, 1.5D-01, -5.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575594 3 S pz 172 2.408681 3 S pz
135 1.283063 2 S pz 144 -1.012651 2 S pz
29 -0.852435 1 Zn pz 178 0.729894 3 S pz
190 -0.634328 3 S dxz 153 0.593782 2 S dxz
141 0.275693 2 S pz 56 0.219117 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988979D-01
MO Center= 1.6D+00, 1.5D-01, 1.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730329 3 S py 171 -2.443652 3 S py
134 -0.936099 2 S py 177 -0.797556 3 S py
28 0.779754 1 Zn py 189 0.616279 3 S dxy
152 -0.589617 2 S dxy 143 0.574242 2 S py
55 -0.370746 1 Zn dxy 25 0.183208 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234239D-01
MO Center= 1.7D+00, 1.5D-01, -3.7D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483513 3 S dyz 58 -0.664734 1 Zn dyz
155 0.409466 2 S dyz 186 0.328660 3 S dyz
149 0.101293 2 S dyz 84 0.092694 1 Zn fxyz
52 0.071546 1 Zn dyz 40 0.049250 1 Zn dyz
109 0.025737 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274168D-01
MO Center= 1.8D+00, 1.5D-01, -4.3D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.222040 3 S s 7 -0.938928 1 Zn s
24 -0.938429 1 Zn px 193 -0.755699 3 S dzz
191 0.723140 3 S dyy 132 -0.644415 2 S s
59 0.564593 1 Zn dzz 179 -0.509169 3 S px
142 -0.309686 2 S px 156 -0.195840 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400684D-01
MO Center= 4.3D-01, 1.6D-01, -3.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.585669 1 Zn px 169 -14.290455 3 S s
132 12.262800 2 S s 179 4.266433 3 S px
142 3.502299 2 S px 162 -1.851487 3 S s
27 1.677693 1 Zn px 170 1.574175 3 S px
133 1.307358 2 S px 54 0.998026 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.573028D-01
MO Center= -1.7D-01, 1.6D-01, 1.1D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683473 2 S pz 181 1.448138 3 S pz
172 -1.255693 3 S pz 135 -1.247641 2 S pz
153 0.987785 2 S dxz 190 -0.764118 3 S dxz
56 0.484371 1 Zn dxz 17 -0.479478 1 Zn pz
29 0.475131 1 Zn pz 178 -0.455866 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574880D-01
MO Center= -2.5D-01, 1.6D-01, 2.9D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770892 2 S py 180 1.376624 3 S py
134 -1.264052 2 S py 171 -1.260655 3 S py
152 1.029262 2 S dxy 55 0.774669 1 Zn dxy
189 -0.677801 3 S dxy 177 -0.487563 3 S py
28 0.482782 1 Zn py 16 -0.465218 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796574D-01
MO Center= -4.6D-01, 1.6D-01, 9.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.194103 1 Zn s 169 -9.691223 3 S s
125 4.892737 2 S s 24 4.833752 1 Zn px
132 -3.934293 2 S s 170 3.928402 3 S px
57 -2.593058 1 Zn dyy 59 -2.589735 1 Zn dzz
124 -1.660697 2 S s 133 -1.575531 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025081D-01
MO Center= 5.0D-01, 1.6D-01, -5.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.357686 1 Zn px 132 9.019521 2 S s
7 -8.267796 1 Zn s 162 -6.233170 3 S s
125 5.059383 2 S s 133 3.211887 2 S px
169 -2.205386 3 S s 161 1.958788 3 S s
188 1.600168 3 S dxx 57 1.314418 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679723D-01
MO Center= 3.5D-01, 1.6D-01, 7.1D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684676 1 Zn dxz 181 -1.785036 3 S pz
144 1.515231 2 S pz 50 -1.230302 1 Zn dxz
190 1.082447 3 S dxz 153 0.839341 2 S dxz
172 0.597101 3 S pz 32 0.564306 1 Zn dxz
135 -0.453647 2 S pz 38 -0.335467 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711872D-01
MO Center= 5.5D-01, 1.5D-01, 2.3D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624319 1 Zn dxy 180 -1.804478 3 S py
143 1.433463 2 S py 49 -1.250171 1 Zn dxy
189 1.148069 3 S dxy 152 0.746670 2 S dxy
171 0.616101 3 S py 31 0.577280 1 Zn dxy
134 -0.411325 2 S py 37 -0.336567 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.901003D-01
MO Center= -1.5D-01, 1.6D-01, 2.4D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.504306 1 Zn dxx 4 2.559339 1 Zn s
5 2.405453 1 Zn s 169 -2.128963 3 S s
132 -1.789120 2 S s 57 1.670597 1 Zn dyy
59 1.648483 1 Zn dzz 133 -1.258429 2 S px
170 1.237537 3 S px 162 -0.999234 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019506D-01
MO Center= 1.6D-02, 1.6D-01, 1.9D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709817 1 Zn dyz 58 -1.548053 1 Zn dyz
34 -1.363285 1 Zn dyz 40 0.659046 1 Zn dyz
109 0.275759 1 Zn gxxyz 116 0.275372 1 Zn gyyyz
118 0.274999 1 Zn gyzzz 46 -0.218603 1 Zn dyz
103 0.025126 1 Zn gyzzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.250191D-01
MO Center= 1.5D+00, 1.5D-01, 4.0D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638154 3 S s 160 -0.328553 3 S s
162 0.275964 3 S s 30 0.225910 1 Zn dxx
159 -0.202844 3 S s 124 0.192843 2 S s
35 -0.105460 1 Zn dzz 33 -0.104382 1 Zn dyy
123 -0.101407 2 S s 125 0.098794 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951746D-01
MO Center= -1.5D+00, 1.6D-01, 4.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632119 2 S s 123 -0.326905 2 S s
125 0.281967 2 S s 161 -0.252742 3 S s
122 -0.208591 2 S s 160 0.127661 3 S s
30 0.124300 1 Zn dxx 121 0.095912 2 S s
162 -0.089960 3 S s 159 0.079355 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703213D-01
MO Center= 2.4D-02, 1.6D-01, 1.8D-05, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631734 1 Zn dxy 49 0.226221 1 Zn dxy
177 0.043115 3 S py 43 0.033912 1 Zn dxy
140 -0.025695 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684949D-01
MO Center= 1.6D-02, 1.6D-01, 3.2D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.868991 1 Zn dyy 35 -0.782441 1 Zn dzz
51 0.109372 1 Zn dyy 53 -0.095386 1 Zn dzz
30 -0.082019 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684394D-01
MO Center= 1.7D-02, 1.6D-01, 6.2D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658626 1 Zn dyz 52 0.205658 1 Zn dyz
46 0.035561 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665275D-01
MO Center= 1.7D-02, 1.6D-01, -7.1D-05, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632929 1 Zn dxz 50 0.226949 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033180 3 S pz
141 -0.030392 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620935D-01
MO Center= -1.0D-02, 1.6D-01, 5.0D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875879 1 Zn dxx 35 -0.533347 1 Zn dzz
33 -0.379221 1 Zn dyy 124 -0.176218 2 S s
161 -0.163030 3 S s 48 0.105987 1 Zn dxx
123 0.086189 2 S s 53 -0.082399 1 Zn dzz
160 0.077824 3 S s 176 -0.065611 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738977D-01
MO Center= -3.1D-01, 1.6D-01, 2.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356565 1 Zn s 139 -0.321726 2 S px
176 0.262062 3 S px 3 0.176613 1 Zn s
125 0.170694 2 S s 136 -0.169969 2 S px
35 -0.158905 1 Zn dzz 162 0.157107 3 S s
33 -0.151758 1 Zn dyy 173 0.135227 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294955D-01
MO Center= 2.7D-01, 1.6D-01, 2.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418540 3 S px 139 0.366427 2 S px
173 0.209266 3 S px 136 0.190285 2 S px
142 0.152854 2 S px 179 0.149199 3 S px
166 -0.144665 3 S px 15 -0.129546 1 Zn px
162 0.130135 3 S s 129 -0.129189 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269768D-01
MO Center= 2.0D+00, 1.5D-01, 2.2D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616233 3 S py 174 0.296494 3 S py
180 0.262518 3 S py 167 -0.203057 3 S py
31 -0.186323 1 Zn dxy 164 -0.106845 3 S py
171 -0.079782 3 S py 189 -0.058825 3 S dxy
16 0.051405 1 Zn py 19 0.046274 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669140D-01
MO Center= 5.1D-01, 1.6D-01, 1.6D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452083 3 S pz 141 0.337931 2 S pz
181 0.242385 3 S pz 175 0.218088 3 S pz
144 0.198156 2 S pz 138 0.164459 2 S pz
168 -0.150787 3 S pz 131 -0.113671 2 S pz
17 0.095811 1 Zn pz 20 0.084884 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248480D-01
MO Center= -5.4D-01, 1.6D-01, 3.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466508 2 S pz 178 -0.369486 3 S pz
32 0.256779 1 Zn dxz 144 0.255590 2 S pz
138 0.227873 2 S pz 181 -0.184060 3 S pz
175 -0.179110 3 S pz 131 -0.156314 2 S pz
168 0.122906 3 S pz 128 -0.082916 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099621D-01
MO Center= -2.0D+00, 1.7D-01, 4.9D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563797 2 S py 143 0.334582 2 S py
137 0.274031 2 S py 130 -0.189681 2 S py
31 0.185413 1 Zn dxy 127 -0.100702 2 S py
134 -0.085186 2 S py 16 0.069050 1 Zn py
177 -0.067207 3 S py 19 0.060613 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593580D-01
MO Center= -4.3D-02, 1.6D-01, -2.6D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484373 1 Zn s 7 -0.363461 1 Zn s
139 0.325971 2 S px 176 -0.320479 3 S px
30 -0.290681 1 Zn dxx 142 0.240259 2 S px
124 0.214026 2 S s 179 -0.206970 3 S px
161 0.203299 3 S s 136 0.157906 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115983D-01
MO Center= -4.2D-02, 1.6D-01, 2.2D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587110 1 Zn py 16 0.397328 1 Zn py
19 0.332844 1 Zn py 140 -0.212666 2 S py
143 -0.206624 2 S py 177 -0.186905 3 S py
180 -0.163471 3 S py 189 -0.145525 3 S dxy
152 0.126868 2 S dxy 137 -0.099836 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055818D-01
MO Center= -3.2D-02, 1.6D-01, 4.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601107 1 Zn pz 17 0.392500 1 Zn pz
20 0.329122 1 Zn pz 144 -0.212698 2 S pz
141 -0.208947 2 S pz 178 -0.207803 3 S pz
181 -0.188451 3 S pz 153 0.133883 2 S dxz
190 -0.122451 3 S dxz 138 -0.098361 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264776D-01
MO Center= -8.7D-01, 1.6D-01, 1.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096792 2 S s 7 -0.977518 1 Zn s
8 0.889499 1 Zn s 4 0.605443 1 Zn s
169 0.563494 3 S s 133 0.348761 2 S px
142 0.291852 2 S px 5 0.236131 1 Zn s
179 -0.236988 3 S px 170 -0.230415 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164345D-01
MO Center= 5.0D-01, 1.6D-01, -1.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572460 1 Zn px 169 0.565201 3 S s
162 -0.347411 3 S s 125 0.270536 2 S s
132 -0.255660 2 S s 8 0.246491 1 Zn s
161 -0.244428 3 S s 24 0.237488 1 Zn px
124 0.216324 2 S s 7 -0.210657 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.918356D-02
MO Center= -1.6D-01, 1.6D-01, 1.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828884 1 Zn py 134 0.370966 2 S py
25 -0.303173 1 Zn py 171 0.253238 3 S py
16 -0.194271 1 Zn py 19 -0.160853 1 Zn py
189 0.121835 3 S dxy 152 -0.109202 2 S dxy
140 -0.102435 2 S py 177 -0.083805 3 S py
Vector 39 Occ=0.000000D+00 E=-8.849896D-02
MO Center= -4.4D-01, 1.6D-01, 1.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.842209 1 Zn pz 135 0.421779 2 S pz
26 -0.308483 1 Zn pz 17 -0.191467 1 Zn pz
172 0.185494 3 S pz 20 -0.158717 1 Zn pz
153 -0.118327 2 S dxz 141 -0.106183 2 S pz
190 0.095817 3 S dxz 178 -0.072298 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.144698D-02
MO Center= -9.7D-01, 1.6D-01, 4.8D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.589779 2 S px 132 0.958923 2 S s
169 -0.917603 3 S s 24 0.751772 1 Zn px
170 -0.608818 3 S px 179 0.443599 3 S px
7 0.405084 1 Zn s 8 -0.381246 1 Zn s
59 -0.373037 1 Zn dzz 57 -0.348390 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813198D-02
MO Center= 5.6D-02, 1.6D-01, 2.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216308 2 S py 171 -1.096508 3 S py
143 -0.375224 2 S py 180 0.283662 3 S py
55 0.199403 1 Zn dxy 140 -0.156798 2 S py
177 0.144560 3 S py 189 -0.102189 3 S dxy
137 -0.088091 2 S py 174 0.081845 3 S py
Vector 42 Occ=0.000000D+00 E=-5.606007D-02
MO Center= 1.0D-01, 1.6D-01, -1.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.300967 2 S pz 172 -1.037857 3 S pz
144 -0.398346 2 S pz 181 0.321172 3 S pz
29 -0.220849 1 Zn pz 56 0.185569 1 Zn dxz
132 -0.180592 2 S s 169 0.175603 3 S s
141 -0.153016 2 S pz 24 -0.151019 1 Zn px
Vector 43 Occ=0.000000D+00 E=-5.506848D-02
MO Center= 1.1D+00, 1.5D-01, 2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.324895 2 S s 169 -5.178194 3 S s
24 4.401759 1 Zn px 170 2.490424 3 S px
133 2.104329 2 S px 142 0.641045 2 S px
27 0.499738 1 Zn px 179 0.424191 3 S px
15 0.365409 1 Zn px 59 0.208889 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984853D-02
MO Center= 5.1D-02, 1.6D-01, 8.2D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697270 1 Zn dyz 192 0.260770 3 S dyz
155 0.216206 2 S dyz 52 -0.164280 1 Zn dyz
40 -0.146308 1 Zn dyz 34 -0.121624 1 Zn dyz
186 0.066107 3 S dyz 149 0.054409 2 S dyz
116 -0.053987 1 Zn gyyyz 118 -0.054018 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947655D-02
MO Center= 5.2D-02, 1.6D-01, -1.1D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.175774 2 S s 59 -0.985954 1 Zn dzz
7 0.914121 1 Zn s 24 0.696741 1 Zn px
8 -0.682130 1 Zn s 57 0.658875 1 Zn dyy
169 -0.602000 3 S s 170 0.518663 3 S px
54 -0.295675 1 Zn dxx 133 0.235671 2 S px
Vector 46 Occ=0.000000D+00 E=-3.315848D-02
MO Center= -3.8D-01, 1.6D-01, -5.9D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129620 1 Zn s 8 -3.532177 1 Zn s
54 -1.616939 1 Zn dxx 132 1.594326 2 S s
169 1.421598 3 S s 57 -1.249293 1 Zn dyy
59 -0.915303 1 Zn dzz 142 0.794606 2 S px
179 -0.728035 3 S px 133 -0.565090 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944943D-02
MO Center= 7.4D-02, 1.6D-01, -1.4D-03, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.829788 3 S py 134 1.783291 2 S py
28 -1.641915 1 Zn py 25 -0.557566 1 Zn py
180 -0.497689 3 S py 143 -0.493775 2 S py
189 0.126868 3 S dxy 177 -0.116965 3 S py
152 -0.115734 2 S dxy 140 -0.113484 2 S py
Vector 48 Occ=0.000000D+00 E=-1.900768D-02
MO Center= 3.7D-01, 1.6D-01, -2.5D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366903 1 Zn px 169 -2.356427 3 S s
132 2.039063 2 S s 125 -0.985447 2 S s
162 0.787359 3 S s 170 -0.612603 3 S px
7 -0.521354 1 Zn s 133 -0.391782 2 S px
8 0.362768 1 Zn s 179 0.265362 3 S px
Vector 49 Occ=0.000000D+00 E=-1.793399D-02
MO Center= 2.7D-01, 1.6D-01, 1.1D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979271 3 S pz 135 1.692408 2 S pz
29 -1.633914 1 Zn pz 181 -0.618710 3 S pz
26 -0.556389 1 Zn pz 144 -0.437861 2 S pz
178 -0.122618 3 S pz 153 -0.120523 2 S dxz
190 0.107190 3 S dxz 141 -0.102559 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.244053D-04
MO Center= 3.6D-02, 1.6D-01, 5.1D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317458 1 Zn dxy 180 -0.866208 3 S py
143 0.853198 2 S py 189 -0.426007 3 S dxy
152 -0.367442 2 S dxy 171 0.338319 3 S py
134 -0.290057 2 S py 31 -0.201889 1 Zn dxy
183 -0.145246 3 S dxy 146 -0.129421 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.885584D-03
MO Center= 3.0D-02, 1.6D-01, -1.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367793 1 Zn dxz 181 -0.888735 3 S pz
144 0.879914 2 S pz 153 -0.396629 2 S dxz
135 -0.379458 2 S pz 190 -0.364978 3 S dxz
172 0.245413 3 S pz 32 -0.195700 1 Zn dxz
147 -0.136244 2 S dxz 184 -0.131656 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.194714D-02
MO Center= -1.9D-01, 1.6D-01, -1.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.540336 1 Zn s 169 -9.316663 3 S s
132 -7.789480 2 S s 133 -3.972538 2 S px
170 3.785976 3 S px 8 -1.730484 1 Zn s
59 -1.021709 1 Zn dzz 57 -0.998239 1 Zn dyy
179 0.645628 3 S px 24 0.543771 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.853058D-02
MO Center= 3.4D-01, 1.6D-01, 5.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.102796 2 S s 24 5.900901 1 Zn px
169 -4.591699 3 S s 7 -3.308516 1 Zn s
142 1.909581 2 S px 179 1.798732 3 S px
27 1.500545 1 Zn px 162 -1.042148 3 S s
125 1.026453 2 S s 15 1.011114 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.639631D-02
MO Center= 4.7D-02, 1.5D-01, 8.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679798 1 Zn py 16 -0.906784 1 Zn py
19 -0.739123 1 Zn py 134 -0.702911 2 S py
171 -0.698845 3 S py 28 -0.625350 1 Zn py
13 -0.303399 1 Zn py 88 0.276553 1 Zn fyzz
86 0.274438 1 Zn fyyy 81 0.233403 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.844302D-02
MO Center= 3.1D-02, 1.6D-01, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680419 1 Zn pz 17 -0.912807 1 Zn pz
20 -0.744074 1 Zn pz 172 -0.722197 3 S pz
135 -0.690975 2 S pz 29 -0.620280 1 Zn pz
14 -0.304966 1 Zn pz 89 0.277280 1 Zn fzzz
87 0.275163 1 Zn fyyz 82 0.236138 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.753937D-02
MO Center= -7.1D-01, 1.6D-01, 4.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.239747 1 Zn px 169 -15.851430 3 S s
132 14.418057 2 S s 133 5.395185 2 S px
170 5.265791 3 S px 7 2.382102 1 Zn s
18 -0.972029 1 Zn px 179 0.757592 3 S px
27 0.733467 1 Zn px 162 -0.726603 3 S s
Vector 57 Occ=0.000000D+00 E= 9.759077D-02
MO Center= 7.8D-01, 1.5D-01, 3.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.660565 1 Zn s 169 3.674512 3 S s
24 -3.276582 1 Zn px 170 -2.724310 3 S px
162 -2.631608 3 S s 125 -2.594922 2 S s
59 -2.533486 1 Zn dzz 132 -2.523814 2 S s
57 -2.479673 1 Zn dyy 142 -2.310521 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679738D-01
MO Center= 5.7D-01, 1.5D-01, 2.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323277 3 S py 171 -1.899472 3 S py
143 -1.754862 2 S py 134 1.278407 2 S py
177 -0.711199 3 S py 140 0.593928 2 S py
189 0.248752 3 S dxy 49 -0.163208 1 Zn dxy
28 0.143922 1 Zn py 174 -0.110970 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747990D-01
MO Center= -7.7D-01, 1.6D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.421230 2 S pz 135 -1.951465 2 S pz
181 -1.644255 3 S pz 172 1.175624 3 S pz
141 -0.776137 2 S pz 178 0.550135 3 S pz
153 -0.231903 2 S dxz 29 0.179856 1 Zn pz
50 0.165005 1 Zn dxz 138 -0.115390 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761541D-01
MO Center= -1.6D-01, 1.6D-01, 2.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.875717 1 Zn s 54 -7.406574 1 Zn dxx
59 -3.614038 1 Zn dzz 57 -3.535141 1 Zn dyy
142 3.496525 2 S px 179 -3.076850 3 S px
8 -2.827869 1 Zn s 162 2.780420 3 S s
125 2.697739 2 S s 132 2.521404 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775110D-01
MO Center= 8.0D-01, 1.5D-01, 1.2D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291443 3 S dyz 155 -0.842158 2 S dyz
186 0.285837 3 S dyz 58 -0.206039 1 Zn dyz
149 -0.181945 2 S dyz 84 0.161473 1 Zn fxyz
52 0.025935 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795738D-01
MO Center= 5.6D-01, 1.6D-01, 2.7D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.106917 1 Zn s 54 -2.966570 1 Zn dxx
57 -1.836927 1 Zn dyy 59 -1.659368 1 Zn dzz
142 1.324351 2 S px 8 -1.220802 1 Zn s
162 0.934112 3 S s 125 0.924775 2 S s
179 -0.815100 3 S px 133 -0.699263 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933256D-01
MO Center= -5.8D-01, 1.6D-01, 3.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280507 2 S py 134 2.208765 2 S py
171 1.773941 3 S py 180 -1.625916 3 S py
28 -0.914541 1 Zn py 140 0.666147 2 S py
152 0.614895 2 S dxy 189 -0.598406 3 S dxy
177 0.449558 3 S py 25 -0.231489 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.025162D-01
MO Center= 7.3D-01, 1.5D-01, -3.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393642 3 S pz 172 2.295945 3 S pz
135 1.712847 2 S pz 144 -1.610891 2 S pz
29 -0.909924 1 Zn pz 178 0.694135 3 S pz
190 -0.582545 3 S dxz 153 0.552850 2 S dxz
141 0.462219 2 S pz 26 -0.232750 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262737D-01
MO Center= -8.6D-01, 1.6D-01, 2.8D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293912 2 S dyz 192 0.831758 3 S dyz
58 -0.724198 1 Zn dyz 149 0.289791 2 S dyz
186 0.190809 3 S dyz 52 0.071592 1 Zn dyz
40 0.052577 1 Zn dyz 84 -0.031793 1 Zn fxyz
109 0.027646 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271301D-01
MO Center= -8.3D-01, 1.6D-01, 3.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.128025 3 S s 7 -0.851738 1 Zn s
24 -0.779221 1 Zn px 156 0.645831 2 S dzz
154 -0.639433 2 S dyy 57 0.518941 1 Zn dyy
132 -0.463999 2 S s 179 -0.446035 3 S px
191 -0.420262 3 S dyy 193 0.409619 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409684D-01
MO Center= 4.4D-01, 1.6D-01, -3.4D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561965 1 Zn px 169 -14.172100 3 S s
132 12.314352 2 S s 179 4.247212 3 S px
142 3.515673 2 S px 162 -1.770580 3 S s
27 1.673447 1 Zn px 170 1.530580 3 S px
133 1.340140 2 S px 125 1.031090 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621465D-01
MO Center= 5.9D-02, 1.6D-01, 2.6D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.595057 3 S py 143 1.430169 2 S py
171 -1.220812 3 S py 134 -1.151849 2 S py
189 -0.935165 3 S dxy 152 0.880042 2 S dxy
16 -0.477675 1 Zn py 28 0.449160 1 Zn py
140 -0.421544 2 S py 177 -0.412773 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745320D-01
MO Center= -1.2D-01, 1.6D-01, -4.0D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.468888 2 S pz 181 1.359563 3 S pz
172 -1.096191 3 S pz 135 -1.081560 2 S pz
153 1.000300 2 S dxz 190 -0.870901 3 S dxz
17 -0.467542 1 Zn pz 178 -0.410160 3 S pz
29 0.406924 1 Zn pz 141 -0.383956 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864985D-01
MO Center= -2.9D-01, 1.6D-01, 4.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.454417 1 Zn s 169 -8.632676 3 S s
132 -6.331499 2 S s 170 3.525400 3 S px
125 3.410519 2 S s 59 -2.742716 1 Zn dzz
57 -2.716825 1 Zn dyy 133 -2.466469 2 S px
24 2.006631 1 Zn px 124 -1.287725 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016081D-01
MO Center= 2.3D-01, 1.6D-01, -5.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.216094 1 Zn px 132 7.542528 2 S s
162 -6.483629 3 S s 125 5.987823 2 S s
169 -4.630632 3 S s 7 -3.762426 1 Zn s
133 2.726492 2 S px 161 1.927671 3 S s
124 -1.548957 2 S s 188 1.536502 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682069D-01
MO Center= -9.8D-02, 1.6D-01, 7.3D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699395 1 Zn dxy 180 -1.672423 3 S py
143 1.628088 2 S py 49 -1.256816 1 Zn dxy
152 1.015450 2 S dxy 189 0.916124 3 S dxy
31 0.577294 1 Zn dxy 171 0.526470 3 S py
134 -0.519498 2 S py 37 -0.340878 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778728D-01
MO Center= 1.9D-01, 1.6D-01, 6.8D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680466 1 Zn dxz 181 -1.723913 3 S pz
144 1.532531 2 S pz 50 -1.297001 1 Zn dxz
190 1.020260 3 S dxz 153 0.901786 2 S dxz
32 0.599173 1 Zn dxz 172 0.557928 3 S pz
135 -0.464065 2 S pz 38 -0.347061 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966233D-01
MO Center= 1.7D-02, 1.6D-01, 2.3D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.781981 1 Zn dxx 4 2.594735 1 Zn s
5 2.494617 1 Zn s 169 -2.037377 3 S s
59 1.805772 1 Zn dzz 57 1.793138 1 Zn dyy
132 -1.640995 2 S s 170 1.240943 3 S px
133 -1.070233 2 S px 162 -0.905568 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002316D-01
MO Center= 1.6D-02, 1.6D-01, 2.0D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710165 1 Zn dyz 58 -1.551054 1 Zn dyz
34 -1.364291 1 Zn dyz 40 0.659600 1 Zn dyz
109 0.275797 1 Zn gxxyz 116 0.275306 1 Zn gyyyz
118 0.274987 1 Zn gyzzz 46 -0.218781 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032022 0.299270 0.000000 -0.000003 0.000005 -0.000052
2 S -4.187677 0.316948 0.010000 -0.000001 -0.000002 0.000029
3 S 4.155655 0.279878 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 72434.3 date: Thu Mar 31 01:12:47 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2575.577854405333
One electron energy = -4088.047488850567
Coulomb energy = 1373.916981349818
Exchange-Corr. energy = -122.281989819556
Nuclear repulsion energy = 260.834642914972
Numeric. integr. density = 60.999999960444
Total iterative time = 81.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.707614D-01
MO Center= -2.0D+00, 1.7D-01, -4.8D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714334 2 S s 123 -0.361418 2 S s
125 0.277057 2 S s 122 -0.220541 2 S s
30 0.136455 1 Zn dxx 121 0.102394 2 S s
154 0.063871 2 S dyy 33 -0.061175 1 Zn dyy
35 -0.061463 1 Zn dzz 139 0.056240 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947304D-01
MO Center= 1.8D+00, 1.5D-01, -1.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658243 3 S s 160 -0.341206 3 S s
162 0.296663 3 S s 159 -0.214084 3 S s
30 0.209497 1 Zn dxx 33 -0.101376 1 Zn dyy
124 -0.100789 2 S s 158 0.098787 3 S s
35 -0.098110 1 Zn dzz 188 0.069261 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715701D-01
MO Center= 1.2D-02, 1.6D-01, 3.0D-05, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631387 1 Zn dxz 50 0.221752 1 Zn dxz
141 -0.042659 2 S pz 178 0.034302 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708284D-01
MO Center= 6.0D-03, 1.6D-01, -4.4D-05, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631331 1 Zn dxy 49 0.224344 1 Zn dxy
140 -0.047888 2 S py 43 0.033789 1 Zn dxy
177 0.025418 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689544D-01
MO Center= 1.9D-02, 1.6D-01, -3.4D-06, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884758 1 Zn dyy 35 -0.758520 1 Zn dzz
30 -0.120232 1 Zn dxx 51 0.111256 1 Zn dyy
53 -0.091265 1 Zn dzz 161 0.028217 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688609D-01
MO Center= 1.7D-02, 1.6D-01, -6.6D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658886 1 Zn dyz 52 0.204350 1 Zn dyz
46 0.035394 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641203D-01
MO Center= 1.0D-01, 1.6D-01, -3.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872929 1 Zn dxx 35 -0.565855 1 Zn dzz
33 -0.339031 1 Zn dyy 161 -0.197463 3 S s
124 -0.124021 2 S s 48 0.103822 1 Zn dxx
160 0.096379 3 S s 53 -0.084957 1 Zn dzz
139 0.082631 2 S px 159 0.062277 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842198D-01
MO Center= -1.2D+00, 1.6D-01, -3.4D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437625 2 S px 4 -0.337299 1 Zn s
136 0.217250 2 S px 125 -0.193381 2 S s
3 -0.164022 1 Zn s 35 0.162347 1 Zn dzz
33 0.153419 1 Zn dyy 129 -0.150956 2 S px
176 -0.144985 3 S px 162 -0.141904 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616309D-01
MO Center= -2.1D+00, 1.7D-01, -5.0D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631317 2 S py 137 0.304802 2 S py
143 0.249462 2 S py 130 -0.207472 2 S py
31 0.194435 1 Zn dxy 127 -0.109011 2 S py
134 -0.076909 2 S py 152 0.056019 2 S dxy
16 0.036987 1 Zn py 19 0.033704 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461422D-01
MO Center= -2.1D+00, 1.7D-01, -5.1D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620486 2 S pz 138 0.301327 2 S pz
144 0.259747 2 S pz 131 -0.204761 2 S pz
32 0.169477 1 Zn dxz 128 -0.107765 2 S pz
135 -0.079257 2 S pz 178 0.060608 3 S pz
153 0.053908 2 S dxz 181 0.042909 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.310060D-01
MO Center= 1.1D+00, 1.5D-01, -8.0D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454190 3 S px 139 0.288774 2 S px
173 0.234929 3 S px 179 0.171722 3 S px
166 -0.161500 3 S px 162 0.143722 3 S s
4 0.141953 1 Zn s 136 0.141269 2 S px
161 0.132471 3 S s 15 -0.116265 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900585D-01
MO Center= 2.0D+00, 1.5D-01, -7.2D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595675 3 S pz 175 0.291746 3 S pz
181 0.285725 3 S pz 32 -0.204524 1 Zn dxz
168 -0.198787 3 S pz 165 -0.105007 3 S pz
141 -0.083463 2 S pz 172 -0.079314 3 S pz
17 0.051718 1 Zn pz 190 -0.048457 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926705D-01
MO Center= 2.0D+00, 1.5D-01, -2.0D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556169 3 S py 180 0.331249 3 S py
174 0.268434 3 S py 167 -0.187039 3 S py
31 -0.178024 1 Zn dxy 164 -0.099199 3 S py
16 0.083321 1 Zn py 171 -0.083180 3 S py
19 0.073102 1 Zn py 140 -0.050931 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626897D-01
MO Center= -5.3D-02, 1.6D-01, 2.8D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474386 1 Zn s 139 0.322886 2 S px
176 -0.322950 3 S px 7 -0.320232 1 Zn s
30 -0.279269 1 Zn dxx 124 0.227857 2 S s
142 0.227209 2 S px 179 -0.207326 3 S px
161 0.192314 3 S s 173 -0.157980 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108389D-01
MO Center= -2.3D-02, 1.6D-01, -4.2D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585969 1 Zn pz 17 0.392202 1 Zn pz
20 0.329383 1 Zn pz 178 -0.191851 3 S pz
141 -0.178354 2 S pz 144 -0.162257 2 S pz
181 -0.161551 3 S pz 153 0.160586 2 S dxz
190 -0.130419 3 S dxz 175 -0.091171 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106440D-01
MO Center= 9.7D-03, 1.6D-01, -1.8D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587525 1 Zn py 16 0.391327 1 Zn py
19 0.327764 1 Zn py 177 -0.221574 3 S py
180 -0.193288 3 S py 140 -0.177510 2 S py
152 0.169513 2 S dxy 143 -0.167127 2 S py
189 -0.112672 3 S dxy 174 -0.103467 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293543D-01
MO Center= -1.4D+00, 1.6D-01, -2.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.396888 2 S s 7 -1.084041 1 Zn s
8 0.799345 1 Zn s 4 0.599540 1 Zn s
133 0.411298 2 S px 169 0.379427 3 S s
142 0.347165 2 S px 5 0.252381 1 Zn s
24 0.220532 1 Zn px 124 -0.213024 2 S s
Vector 37 Occ=0.000000D+00 E=-1.170021D-01
MO Center= 9.0D-01, 1.5D-01, 8.5D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545816 1 Zn px 169 0.500454 3 S s
8 0.404963 1 Zn s 162 -0.370201 3 S s
24 0.323187 1 Zn px 7 -0.274136 1 Zn s
161 -0.230344 3 S s 4 0.222487 1 Zn s
125 0.222026 2 S s 124 0.217302 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021448D-02
MO Center= -8.2D-01, 1.6D-01, -2.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785692 1 Zn py 134 0.514737 2 S py
25 -0.319604 1 Zn py 16 -0.188269 1 Zn py
152 -0.165952 2 S dxy 19 -0.155745 1 Zn py
171 0.150294 3 S py 140 -0.121304 2 S py
55 0.103037 1 Zn dxy 189 0.083247 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.965102D-02
MO Center= -6.2D-01, 1.6D-01, -1.8D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804315 1 Zn pz 135 0.474803 2 S pz
26 -0.339465 1 Zn pz 17 -0.186449 1 Zn pz
172 0.186332 3 S pz 20 -0.154418 1 Zn pz
153 -0.150848 2 S dxz 141 -0.114599 2 S pz
190 0.098632 3 S dxz 178 -0.071521 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.241011D-02
MO Center= -1.3D+00, 1.6D-01, -5.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675141 2 S px 132 1.466109 2 S s
169 -1.353739 3 S s 24 1.169080 1 Zn px
7 0.568165 1 Zn s 8 -0.513716 1 Zn s
179 0.488540 3 S px 59 -0.402618 1 Zn dzz
170 -0.389638 3 S px 57 -0.345369 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.936241D-02
MO Center= 2.4D-01, 1.6D-01, 1.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230291 2 S pz 172 -1.006646 3 S pz
144 -0.307526 2 S pz 181 0.285811 3 S pz
29 -0.266166 1 Zn pz 56 0.194618 1 Zn dxz
141 -0.149963 2 S pz 178 0.144350 3 S pz
153 -0.093351 2 S dxz 138 -0.086193 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849737D-02
MO Center= 2.5D-01, 1.6D-01, -2.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274712 2 S py 171 -0.937355 3 S py
28 -0.381311 1 Zn py 143 -0.302982 2 S py
180 0.298232 3 S py 55 0.200657 1 Zn dxy
140 -0.149102 2 S py 177 0.147967 3 S py
152 -0.103118 2 S dxy 137 -0.086902 2 S py
Vector 43 Occ=0.000000D+00 E=-5.648393D-02
MO Center= 1.5D+00, 1.5D-01, -8.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.285714 2 S s 169 -4.805046 3 S s
24 4.198253 1 Zn px 170 2.530830 3 S px
133 1.767627 2 S px 142 0.798716 2 S px
27 0.557901 1 Zn px 8 -0.395976 1 Zn s
15 0.370639 1 Zn px 125 0.304697 2 S s
Vector 44 Occ=0.000000D+00 E=-4.261243D-02
MO Center= -1.1D-01, 1.6D-01, -1.1D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663967 1 Zn dyz 155 0.363854 2 S dyz
192 0.203379 3 S dyz 52 -0.166800 1 Zn dyz
40 -0.145953 1 Zn dyz 34 -0.115980 1 Zn dyz
149 0.088282 2 S dyz 116 -0.053950 1 Zn gyyyz
118 -0.053995 1 Zn gyzzz 186 0.053662 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208600D-02
MO Center= -1.3D-01, 1.6D-01, -1.4D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854468 1 Zn dyy 59 -0.799185 1 Zn dzz
132 -0.746872 2 S s 169 0.538216 3 S s
24 -0.485287 1 Zn px 133 -0.310244 2 S px
170 -0.255447 3 S px 156 -0.186586 2 S dzz
154 0.175443 2 S dyy 27 -0.101517 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475218D-02
MO Center= -6.3D-01, 1.6D-01, 1.0D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.403375 1 Zn s 8 -3.547136 1 Zn s
169 1.849612 3 S s 54 -1.608341 1 Zn dxx
59 -1.144422 1 Zn dzz 57 -1.120717 1 Zn dyy
133 -0.976598 2 S px 132 0.922651 2 S s
142 0.735496 2 S px 179 -0.724157 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138092D-02
MO Center= 6.0D-01, 1.6D-01, 8.2D-03, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.399919 3 S s 27 2.326910 1 Zn px
132 2.110023 2 S s 7 -1.262667 1 Zn s
125 -1.038111 2 S s 162 0.716194 3 S s
170 -0.687415 3 S px 8 0.670329 1 Zn s
54 0.435191 1 Zn dxx 179 0.356121 3 S px
Vector 48 Occ=0.000000D+00 E=-2.002767D-02
MO Center= 2.4D-01, 1.6D-01, -1.9D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961404 3 S pz 29 -1.630280 1 Zn pz
135 1.557841 2 S pz 181 -0.642161 3 S pz
26 -0.515549 1 Zn pz 144 -0.305463 2 S pz
56 0.206209 1 Zn dxz 153 -0.165757 2 S dxz
178 -0.126728 3 S pz 141 -0.096720 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894548D-02
MO Center= 3.7D-01, 1.5D-01, 1.5D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054809 3 S py 28 -1.610316 1 Zn py
134 1.449392 2 S py 180 -0.740929 3 S py
25 -0.501827 1 Zn py 55 0.278788 1 Zn dxy
143 -0.237012 2 S py 152 -0.185697 2 S dxy
177 -0.143162 3 S py 174 -0.092524 3 S py
Vector 50 Occ=0.000000D+00 E=-1.938151D-03
MO Center= 6.0D-02, 1.6D-01, -5.7D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.260151 1 Zn dxy 143 0.850100 2 S py
180 -0.797056 3 S py 134 -0.586568 2 S py
152 -0.481042 2 S dxy 189 -0.323839 3 S dxy
25 0.260516 1 Zn py 31 -0.196409 1 Zn dxy
28 0.175522 1 Zn py 146 -0.154588 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.620605D-03
MO Center= 4.3D-02, 1.6D-01, 7.3D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267669 1 Zn dxz 144 0.846752 2 S pz
181 -0.814803 3 S pz 135 -0.489951 2 S pz
153 -0.457000 2 S dxz 190 -0.368478 3 S dxz
32 -0.195698 1 Zn dxz 147 -0.149470 2 S dxz
29 0.136806 1 Zn pz 26 0.134158 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163540D-02
MO Center= -8.7D-02, 1.6D-01, 1.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.405380 1 Zn s 169 -9.897541 3 S s
132 -7.162264 2 S s 170 3.922672 3 S px
133 -3.794763 2 S px 8 -1.682644 1 Zn s
24 1.072781 1 Zn px 57 -1.007430 1 Zn dyy
59 -0.987937 1 Zn dzz 179 0.689116 3 S px
Vector 53 Occ=0.000000D+00 E= 3.517247D-02
MO Center= 3.1D-01, 1.6D-01, -2.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.338315 2 S s 24 5.118648 1 Zn px
7 -4.082771 1 Zn s 169 -3.864290 3 S s
142 1.872089 2 S px 179 1.698981 3 S px
27 1.463129 1 Zn px 125 1.094355 2 S s
170 -1.068870 3 S px 15 0.987576 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674735D-02
MO Center= 1.6D-02, 1.5D-01, -8.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677921 1 Zn py 16 -0.911374 1 Zn py
171 -0.753864 3 S py 19 -0.742710 1 Zn py
134 -0.665528 2 S py 28 -0.614474 1 Zn py
13 -0.304385 1 Zn py 88 0.278233 1 Zn fyzz
86 0.275597 1 Zn fyyy 81 0.236054 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.820936D-02
MO Center= 2.4D-02, 1.6D-01, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684451 1 Zn pz 17 -0.910100 1 Zn pz
20 -0.741638 1 Zn pz 172 -0.741586 3 S pz
135 -0.689283 2 S pz 29 -0.604000 1 Zn pz
14 -0.304253 1 Zn pz 89 0.278259 1 Zn fzzz
87 0.275690 1 Zn fyyz 82 0.235574 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.411878D-02
MO Center= -1.7D+00, 1.7D-01, -5.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.281125 1 Zn px 132 14.269772 2 S s
169 -14.282400 3 S s 133 5.593359 2 S px
170 4.267467 3 S px 7 2.175742 1 Zn s
162 -1.329329 3 S s 179 1.243970 3 S px
59 -1.036667 1 Zn dzz 57 -1.001631 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864103D-02
MO Center= 1.8D+00, 1.5D-01, -2.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.983317 3 S s 24 6.795811 1 Zn px
132 5.721229 2 S s 170 3.891799 3 S px
7 -2.996388 1 Zn s 162 2.445865 3 S s
125 2.349663 2 S s 57 2.280215 1 Zn dyy
59 2.283809 1 Zn dzz 142 2.103841 2 S px
Vector 58 Occ=0.000000D+00 E= 1.343057D-01
MO Center= -1.6D+00, 1.7D-01, -4.6D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451748 2 S dyz 58 -0.495780 1 Zn dyz
192 -0.439045 3 S dyz 149 0.332727 2 S dyz
84 -0.126811 1 Zn fxyz 186 -0.093460 3 S dyz
52 0.039700 1 Zn dyz 40 0.036346 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.349121D-01
MO Center= -1.7D+00, 1.7D-01, -4.7D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744900 2 S dyy 156 -0.708230 2 S dzz
7 0.539639 1 Zn s 57 -0.417987 1 Zn dyy
142 -0.255051 2 S px 169 -0.244123 3 S s
162 -0.234439 3 S s 193 0.228100 3 S dzz
179 0.220566 3 S px 4 -0.201162 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587722D-01
MO Center= -1.8D+00, 1.6D-01, -4.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758345 2 S py 134 -2.449923 2 S py
140 -0.815873 2 S py 180 -0.811591 3 S py
28 0.482553 1 Zn py 171 0.394887 3 S py
152 -0.391128 2 S dxy 177 0.332620 3 S py
49 0.147851 1 Zn dxy 25 0.132213 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619199D-01
MO Center= -1.4D+00, 1.6D-01, -8.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.640552 2 S pz 135 -2.268605 2 S pz
181 -1.202268 3 S pz 141 -0.791389 2 S pz
172 0.759094 3 S pz 178 0.421530 3 S pz
29 0.356112 1 Zn pz 153 -0.332836 2 S dxz
50 0.149487 1 Zn dxz 138 -0.124680 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755319D-01
MO Center= -4.4D-01, 1.6D-01, -8.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.616687 1 Zn s 54 -7.933590 1 Zn dxx
57 -3.917954 1 Zn dyy 59 -3.902432 1 Zn dzz
142 3.704288 2 S px 179 -3.157620 3 S px
8 -3.042917 1 Zn s 162 3.045980 3 S s
125 2.575194 2 S s 132 2.389612 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924380D-01
MO Center= 1.3D+00, 1.5D-01, 5.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575594 3 S pz 172 2.408681 3 S pz
135 1.283063 2 S pz 144 -1.012651 2 S pz
29 -0.852435 1 Zn pz 178 0.729893 3 S pz
190 -0.634328 3 S dxz 153 0.593782 2 S dxz
141 0.275694 2 S pz 56 0.219117 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988979D-01
MO Center= 1.6D+00, 1.5D-01, -1.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730329 3 S py 171 -2.443651 3 S py
134 -0.936099 2 S py 177 -0.797556 3 S py
28 0.779754 1 Zn py 189 0.616279 3 S dxy
152 -0.589617 2 S dxy 143 0.574241 2 S py
55 -0.370746 1 Zn dxy 25 0.183208 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234239D-01
MO Center= 1.7D+00, 1.5D-01, 3.7D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483513 3 S dyz 58 -0.664734 1 Zn dyz
155 0.409466 2 S dyz 186 0.328660 3 S dyz
149 0.101293 2 S dyz 84 0.092694 1 Zn fxyz
52 0.071546 1 Zn dyz 40 0.049250 1 Zn dyz
109 0.025737 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274168D-01
MO Center= 1.8D+00, 1.5D-01, 4.3D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.222041 3 S s 7 -0.938928 1 Zn s
24 -0.938430 1 Zn px 193 -0.755699 3 S dzz
191 0.723140 3 S dyy 132 -0.644416 2 S s
59 0.564593 1 Zn dzz 179 -0.509169 3 S px
142 -0.309686 2 S px 156 -0.195840 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400684D-01
MO Center= 4.3D-01, 1.6D-01, 3.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.585669 1 Zn px 169 -14.290455 3 S s
132 12.262800 2 S s 179 4.266433 3 S px
142 3.502299 2 S px 162 -1.851486 3 S s
27 1.677693 1 Zn px 170 1.574176 3 S px
133 1.307358 2 S px 54 0.998026 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.573028D-01
MO Center= -1.7D-01, 1.6D-01, -1.1D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683472 2 S pz 181 1.448137 3 S pz
172 -1.255691 3 S pz 135 -1.247640 2 S pz
153 0.987784 2 S dxz 190 -0.764118 3 S dxz
56 0.484371 1 Zn dxz 17 -0.479478 1 Zn pz
29 0.475130 1 Zn pz 178 -0.455865 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574880D-01
MO Center= -2.5D-01, 1.6D-01, -2.9D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770891 2 S py 180 1.376623 3 S py
134 -1.264050 2 S py 171 -1.260654 3 S py
152 1.029261 2 S dxy 55 0.774668 1 Zn dxy
189 -0.677801 3 S dxy 177 -0.487563 3 S py
28 0.482781 1 Zn py 16 -0.465218 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796574D-01
MO Center= -4.6D-01, 1.6D-01, -9.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.194103 1 Zn s 169 -9.691222 3 S s
125 4.892736 2 S s 24 4.833752 1 Zn px
132 -3.934294 2 S s 170 3.928402 3 S px
57 -2.593058 1 Zn dyy 59 -2.589736 1 Zn dzz
124 -1.660697 2 S s 133 -1.575531 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025081D-01
MO Center= 5.0D-01, 1.6D-01, 5.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.357686 1 Zn px 132 9.019521 2 S s
7 -8.267795 1 Zn s 162 -6.233170 3 S s
125 5.059383 2 S s 133 3.211887 2 S px
169 -2.205387 3 S s 161 1.958788 3 S s
188 1.600168 3 S dxx 57 1.314418 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679723D-01
MO Center= 3.5D-01, 1.6D-01, -7.1D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684676 1 Zn dxz 181 -1.785036 3 S pz
144 1.515231 2 S pz 50 -1.230302 1 Zn dxz
190 1.082447 3 S dxz 153 0.839341 2 S dxz
172 0.597101 3 S pz 32 0.564306 1 Zn dxz
135 -0.453647 2 S pz 38 -0.335467 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711872D-01
MO Center= 5.5D-01, 1.5D-01, -2.3D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624319 1 Zn dxy 180 -1.804478 3 S py
143 1.433463 2 S py 49 -1.250171 1 Zn dxy
189 1.148069 3 S dxy 152 0.746670 2 S dxy
171 0.616101 3 S py 31 0.577280 1 Zn dxy
134 -0.411324 2 S py 37 -0.336566 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.901003D-01
MO Center= -1.5D-01, 1.6D-01, -2.4D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.504306 1 Zn dxx 4 2.559339 1 Zn s
5 2.405453 1 Zn s 169 -2.128963 3 S s
132 -1.789120 2 S s 57 1.670597 1 Zn dyy
59 1.648483 1 Zn dzz 133 -1.258429 2 S px
170 1.237537 3 S px 162 -0.999234 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019506D-01
MO Center= 1.6D-02, 1.6D-01, -1.9D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709818 1 Zn dyz 58 -1.548053 1 Zn dyz
34 -1.363285 1 Zn dyz 40 0.659046 1 Zn dyz
109 0.275759 1 Zn gxxyz 116 0.275372 1 Zn gyyyz
118 0.274999 1 Zn gyzzz 46 -0.218603 1 Zn dyz
103 0.025126 1 Zn gyzzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.250191D-01
MO Center= 1.5D+00, 1.5D-01, -4.0D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638154 3 S s 160 -0.328553 3 S s
162 0.275964 3 S s 30 0.225910 1 Zn dxx
159 -0.202844 3 S s 124 0.192843 2 S s
35 -0.105460 1 Zn dzz 33 -0.104382 1 Zn dyy
123 -0.101407 2 S s 125 0.098794 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951746D-01
MO Center= -1.5D+00, 1.6D-01, -4.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632119 2 S s 123 -0.326905 2 S s
125 0.281967 2 S s 161 -0.252742 3 S s
122 -0.208591 2 S s 160 0.127661 3 S s
30 0.124300 1 Zn dxx 121 0.095912 2 S s
162 -0.089960 3 S s 159 0.079355 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703213D-01
MO Center= 2.4D-02, 1.6D-01, -1.8D-05, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631734 1 Zn dxy 49 0.226221 1 Zn dxy
177 0.043115 3 S py 43 0.033912 1 Zn dxy
140 -0.025695 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684949D-01
MO Center= 1.6D-02, 1.6D-01, -3.2D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.868991 1 Zn dyy 35 -0.782441 1 Zn dzz
51 0.109372 1 Zn dyy 53 -0.095386 1 Zn dzz
30 -0.082019 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684394D-01
MO Center= 1.7D-02, 1.6D-01, -6.2D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658626 1 Zn dyz 52 0.205658 1 Zn dyz
46 0.035561 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665275D-01
MO Center= 1.7D-02, 1.6D-01, 7.1D-05, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632929 1 Zn dxz 50 0.226949 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033180 3 S pz
141 -0.030392 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620935D-01
MO Center= -1.0D-02, 1.6D-01, -5.0D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875879 1 Zn dxx 35 -0.533347 1 Zn dzz
33 -0.379221 1 Zn dyy 124 -0.176218 2 S s
161 -0.163030 3 S s 48 0.105987 1 Zn dxx
123 0.086189 2 S s 53 -0.082399 1 Zn dzz
160 0.077824 3 S s 176 -0.065611 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738977D-01
MO Center= -3.1D-01, 1.6D-01, -2.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356565 1 Zn s 139 -0.321726 2 S px
176 0.262062 3 S px 3 0.176613 1 Zn s
125 0.170694 2 S s 136 -0.169969 2 S px
35 -0.158905 1 Zn dzz 162 0.157107 3 S s
33 -0.151758 1 Zn dyy 173 0.135227 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294955D-01
MO Center= 2.7D-01, 1.6D-01, -2.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418540 3 S px 139 0.366427 2 S px
173 0.209266 3 S px 136 0.190285 2 S px
142 0.152854 2 S px 179 0.149199 3 S px
166 -0.144665 3 S px 15 -0.129546 1 Zn px
162 0.130135 3 S s 129 -0.129189 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269768D-01
MO Center= 2.0D+00, 1.5D-01, -2.2D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616233 3 S py 174 0.296494 3 S py
180 0.262518 3 S py 167 -0.203057 3 S py
31 -0.186323 1 Zn dxy 164 -0.106845 3 S py
171 -0.079782 3 S py 189 -0.058825 3 S dxy
16 0.051405 1 Zn py 19 0.046274 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669140D-01
MO Center= 5.1D-01, 1.6D-01, -1.6D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452083 3 S pz 141 0.337931 2 S pz
181 0.242385 3 S pz 175 0.218088 3 S pz
144 0.198156 2 S pz 138 0.164459 2 S pz
168 -0.150787 3 S pz 131 -0.113671 2 S pz
17 0.095811 1 Zn pz 20 0.084884 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248480D-01
MO Center= -5.4D-01, 1.6D-01, -3.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466508 2 S pz 178 -0.369486 3 S pz
32 0.256779 1 Zn dxz 144 0.255590 2 S pz
138 0.227873 2 S pz 181 -0.184060 3 S pz
175 -0.179110 3 S pz 131 -0.156314 2 S pz
168 0.122906 3 S pz 128 -0.082916 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099621D-01
MO Center= -2.0D+00, 1.7D-01, -4.9D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563797 2 S py 143 0.334582 2 S py
137 0.274031 2 S py 130 -0.189681 2 S py
31 0.185413 1 Zn dxy 127 -0.100702 2 S py
134 -0.085186 2 S py 16 0.069050 1 Zn py
177 -0.067207 3 S py 19 0.060613 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593580D-01
MO Center= -4.3D-02, 1.6D-01, 2.6D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484373 1 Zn s 7 -0.363461 1 Zn s
139 0.325971 2 S px 176 -0.320479 3 S px
30 -0.290681 1 Zn dxx 142 0.240259 2 S px
124 0.214026 2 S s 179 -0.206970 3 S px
161 0.203299 3 S s 136 0.157906 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115983D-01
MO Center= -4.2D-02, 1.6D-01, -2.2D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587110 1 Zn py 16 0.397328 1 Zn py
19 0.332844 1 Zn py 140 -0.212666 2 S py
143 -0.206624 2 S py 177 -0.186905 3 S py
180 -0.163471 3 S py 189 -0.145525 3 S dxy
152 0.126868 2 S dxy 137 -0.099836 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055818D-01
MO Center= -3.2D-02, 1.6D-01, -4.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601107 1 Zn pz 17 0.392500 1 Zn pz
20 0.329122 1 Zn pz 144 -0.212698 2 S pz
141 -0.208947 2 S pz 178 -0.207803 3 S pz
181 -0.188451 3 S pz 153 0.133883 2 S dxz
190 -0.122451 3 S dxz 138 -0.098361 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264776D-01
MO Center= -8.7D-01, 1.6D-01, -1.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096793 2 S s 7 -0.977518 1 Zn s
8 0.889499 1 Zn s 4 0.605443 1 Zn s
169 0.563493 3 S s 133 0.348760 2 S px
142 0.291852 2 S px 5 0.236131 1 Zn s
179 -0.236988 3 S px 170 -0.230415 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164345D-01
MO Center= 5.0D-01, 1.6D-01, 1.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572460 1 Zn px 169 0.565199 3 S s
162 -0.347412 3 S s 125 0.270536 2 S s
132 -0.255657 2 S s 8 0.246492 1 Zn s
161 -0.244427 3 S s 24 0.237490 1 Zn px
124 0.216324 2 S s 7 -0.210658 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.918356D-02
MO Center= -1.6D-01, 1.6D-01, -1.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828885 1 Zn py 134 0.370966 2 S py
25 -0.303173 1 Zn py 171 0.253237 3 S py
16 -0.194271 1 Zn py 19 -0.160854 1 Zn py
189 0.121835 3 S dxy 152 -0.109202 2 S dxy
140 -0.102435 2 S py 177 -0.083805 3 S py
Vector 39 Occ=0.000000D+00 E=-8.849895D-02
MO Center= -4.4D-01, 1.6D-01, -1.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.842210 1 Zn pz 135 0.421778 2 S pz
26 -0.308483 1 Zn pz 17 -0.191467 1 Zn pz
172 0.185494 3 S pz 20 -0.158717 1 Zn pz
153 -0.118327 2 S dxz 141 -0.106183 2 S pz
190 0.095817 3 S dxz 178 -0.072298 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.144699D-02
MO Center= -9.7D-01, 1.6D-01, -4.8D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.589781 2 S px 132 0.958926 2 S s
169 -0.917604 3 S s 24 0.751773 1 Zn px
170 -0.608816 3 S px 179 0.443599 3 S px
7 0.405083 1 Zn s 8 -0.381246 1 Zn s
59 -0.373038 1 Zn dzz 57 -0.348391 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813196D-02
MO Center= 5.6D-02, 1.6D-01, -2.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216309 2 S py 171 -1.096507 3 S py
143 -0.375224 2 S py 180 0.283661 3 S py
55 0.199403 1 Zn dxy 140 -0.156798 2 S py
177 0.144560 3 S py 189 -0.102189 3 S dxy
137 -0.088092 2 S py 174 0.081845 3 S py
Vector 42 Occ=0.000000D+00 E=-5.606006D-02
MO Center= 1.0D-01, 1.6D-01, 1.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.300968 2 S pz 172 -1.037856 3 S pz
144 -0.398346 2 S pz 181 0.321171 3 S pz
29 -0.220850 1 Zn pz 56 0.185569 1 Zn dxz
132 0.180605 2 S s 169 -0.175615 3 S s
141 -0.153016 2 S pz 24 0.151029 1 Zn px
Vector 43 Occ=0.000000D+00 E=-5.506848D-02
MO Center= 1.1D+00, 1.5D-01, -2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.324895 2 S s 169 -5.178192 3 S s
24 4.401758 1 Zn px 170 2.490423 3 S px
133 2.104329 2 S px 142 0.641045 2 S px
27 0.499739 1 Zn px 179 0.424191 3 S px
15 0.365409 1 Zn px 59 0.208890 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984853D-02
MO Center= 5.1D-02, 1.6D-01, -8.2D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697271 1 Zn dyz 192 0.260770 3 S dyz
155 0.216206 2 S dyz 52 -0.164280 1 Zn dyz
40 -0.146308 1 Zn dyz 34 -0.121624 1 Zn dyz
186 0.066107 3 S dyz 149 0.054409 2 S dyz
116 -0.053987 1 Zn gyyyz 118 -0.054018 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947655D-02
MO Center= 5.2D-02, 1.6D-01, 1.1D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.175774 2 S s 59 -0.985955 1 Zn dzz
7 0.914121 1 Zn s 24 0.696741 1 Zn px
8 -0.682131 1 Zn s 57 0.658875 1 Zn dyy
169 -0.601999 3 S s 170 0.518663 3 S px
54 -0.295676 1 Zn dxx 133 0.235672 2 S px
Vector 46 Occ=0.000000D+00 E=-3.315848D-02
MO Center= -3.8D-01, 1.6D-01, 5.9D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129621 1 Zn s 8 -3.532177 1 Zn s
54 -1.616940 1 Zn dxx 132 1.594325 2 S s
169 1.421600 3 S s 57 -1.249293 1 Zn dyy
59 -0.915303 1 Zn dzz 142 0.794606 2 S px
179 -0.728035 3 S px 133 -0.565089 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944942D-02
MO Center= 7.4D-02, 1.6D-01, 1.4D-03, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.829788 3 S py 134 1.783291 2 S py
28 -1.641914 1 Zn py 25 -0.557565 1 Zn py
180 -0.497688 3 S py 143 -0.493775 2 S py
189 0.126868 3 S dxy 177 -0.116965 3 S py
152 -0.115734 2 S dxy 140 -0.113484 2 S py
Vector 48 Occ=0.000000D+00 E=-1.900770D-02
MO Center= 3.7D-01, 1.6D-01, 2.5D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366903 1 Zn px 169 -2.356427 3 S s
132 2.039067 2 S s 125 -0.985447 2 S s
162 0.787359 3 S s 170 -0.612603 3 S px
7 -0.521353 1 Zn s 133 -0.391782 2 S px
8 0.362766 1 Zn s 179 0.265362 3 S px
Vector 49 Occ=0.000000D+00 E=-1.793399D-02
MO Center= 2.7D-01, 1.6D-01, -1.1D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979271 3 S pz 135 1.692407 2 S pz
29 -1.633914 1 Zn pz 181 -0.618710 3 S pz
26 -0.556388 1 Zn pz 144 -0.437861 2 S pz
178 -0.122618 3 S pz 153 -0.120523 2 S dxz
190 0.107190 3 S dxz 141 -0.102559 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.244055D-04
MO Center= 3.6D-02, 1.6D-01, -5.1D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317458 1 Zn dxy 180 -0.866208 3 S py
143 0.853198 2 S py 189 -0.426007 3 S dxy
152 -0.367442 2 S dxy 171 0.338319 3 S py
134 -0.290057 2 S py 31 -0.201889 1 Zn dxy
183 -0.145246 3 S dxy 146 -0.129421 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.885584D-03
MO Center= 3.0D-02, 1.6D-01, 1.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367793 1 Zn dxz 181 -0.888735 3 S pz
144 0.879914 2 S pz 153 -0.396629 2 S dxz
135 -0.379458 2 S pz 190 -0.364978 3 S dxz
172 0.245414 3 S pz 32 -0.195700 1 Zn dxz
147 -0.136244 2 S dxz 184 -0.131656 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.194715D-02
MO Center= -1.9D-01, 1.6D-01, 1.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.540337 1 Zn s 169 -9.316660 3 S s
132 -7.789482 2 S s 133 -3.972540 2 S px
170 3.785975 3 S px 8 -1.730484 1 Zn s
59 -1.021710 1 Zn dzz 57 -0.998239 1 Zn dyy
179 0.645628 3 S px 24 0.543768 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.853058D-02
MO Center= 3.4D-01, 1.6D-01, -5.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.102795 2 S s 24 5.900899 1 Zn px
169 -4.591696 3 S s 7 -3.308518 1 Zn s
142 1.909582 2 S px 179 1.798731 3 S px
27 1.500545 1 Zn px 162 -1.042147 3 S s
125 1.026454 2 S s 15 1.011114 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.639631D-02
MO Center= 4.7D-02, 1.5D-01, -8.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679798 1 Zn py 16 -0.906784 1 Zn py
19 -0.739123 1 Zn py 134 -0.702912 2 S py
171 -0.698845 3 S py 28 -0.625350 1 Zn py
13 -0.303399 1 Zn py 88 0.276553 1 Zn fyzz
86 0.274438 1 Zn fyyy 81 0.233403 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.844303D-02
MO Center= 3.1D-02, 1.6D-01, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680419 1 Zn pz 17 -0.912807 1 Zn pz
20 -0.744074 1 Zn pz 172 -0.722197 3 S pz
135 -0.690975 2 S pz 29 -0.620280 1 Zn pz
14 -0.304966 1 Zn pz 89 0.277280 1 Zn fzzz
87 0.275163 1 Zn fyyz 82 0.236138 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.753938D-02
MO Center= -7.1D-01, 1.6D-01, -4.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.239742 1 Zn px 169 -15.851426 3 S s
132 14.418051 2 S s 133 5.395184 2 S px
170 5.265789 3 S px 7 2.382111 1 Zn s
18 -0.972029 1 Zn px 179 0.757594 3 S px
27 0.733467 1 Zn px 162 -0.726606 3 S s
Vector 57 Occ=0.000000D+00 E= 9.759077D-02
MO Center= 7.8D-01, 1.5D-01, -3.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.660561 1 Zn s 169 3.674532 3 S s
24 -3.276602 1 Zn px 170 -2.724317 3 S px
162 -2.631608 3 S s 125 -2.594922 2 S s
59 -2.533485 1 Zn dzz 132 -2.523831 2 S s
57 -2.479672 1 Zn dyy 142 -2.310521 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679738D-01
MO Center= 5.7D-01, 1.5D-01, -2.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323276 3 S py 171 -1.899472 3 S py
143 -1.754864 2 S py 134 1.278408 2 S py
177 -0.711198 3 S py 140 0.593929 2 S py
189 0.248752 3 S dxy 49 -0.163208 1 Zn dxy
28 0.143922 1 Zn py 174 -0.110970 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747990D-01
MO Center= -7.7D-01, 1.6D-01, -1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.421231 2 S pz 135 -1.951465 2 S pz
181 -1.644255 3 S pz 172 1.175624 3 S pz
141 -0.776137 2 S pz 178 0.550135 3 S pz
153 -0.231903 2 S dxz 29 0.179856 1 Zn pz
50 0.165005 1 Zn dxz 138 -0.115390 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761541D-01
MO Center= -1.6D-01, 1.6D-01, -2.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.875715 1 Zn s 54 -7.406573 1 Zn dxx
59 -3.614037 1 Zn dzz 57 -3.535141 1 Zn dyy
142 3.496526 2 S px 179 -3.076848 3 S px
8 -2.827868 1 Zn s 162 2.780419 3 S s
125 2.697740 2 S s 132 2.521407 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775110D-01
MO Center= 8.0D-01, 1.5D-01, -1.2D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291443 3 S dyz 155 -0.842158 2 S dyz
186 0.285837 3 S dyz 58 -0.206039 1 Zn dyz
149 -0.181945 2 S dyz 84 0.161473 1 Zn fxyz
52 0.025935 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795738D-01
MO Center= 5.6D-01, 1.6D-01, -2.7D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.106919 1 Zn s 54 -2.966572 1 Zn dxx
57 -1.836927 1 Zn dyy 59 -1.659368 1 Zn dzz
142 1.324352 2 S px 8 -1.220802 1 Zn s
162 0.934112 3 S s 125 0.924776 2 S s
179 -0.815101 3 S px 133 -0.699263 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933256D-01
MO Center= -5.8D-01, 1.6D-01, -3.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280506 2 S py 134 2.208764 2 S py
171 1.773942 3 S py 180 -1.625917 3 S py
28 -0.914541 1 Zn py 140 0.666147 2 S py
152 0.614895 2 S dxy 189 -0.598406 3 S dxy
177 0.449559 3 S py 25 -0.231489 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.025162D-01
MO Center= 7.3D-01, 1.5D-01, 3.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393643 3 S pz 172 2.295945 3 S pz
135 1.712846 2 S pz 144 -1.610890 2 S pz
29 -0.909924 1 Zn pz 178 0.694135 3 S pz
190 -0.582546 3 S dxz 153 0.552850 2 S dxz
141 0.462219 2 S pz 26 -0.232750 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262737D-01
MO Center= -8.6D-01, 1.6D-01, -2.8D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293912 2 S dyz 192 0.831758 3 S dyz
58 -0.724198 1 Zn dyz 149 0.289791 2 S dyz
186 0.190809 3 S dyz 52 0.071592 1 Zn dyz
40 0.052577 1 Zn dyz 84 -0.031793 1 Zn fxyz
109 0.027646 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271301D-01
MO Center= -8.3D-01, 1.6D-01, -3.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.128023 3 S s 7 -0.851737 1 Zn s
24 -0.779219 1 Zn px 156 0.645831 2 S dzz
154 -0.639433 2 S dyy 57 0.518941 1 Zn dyy
132 -0.463998 2 S s 179 -0.446035 3 S px
191 -0.420262 3 S dyy 193 0.409619 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409684D-01
MO Center= 4.4D-01, 1.6D-01, 3.4D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561966 1 Zn px 169 -14.172101 3 S s
132 12.314354 2 S s 179 4.247213 3 S px
142 3.515672 2 S px 162 -1.770580 3 S s
27 1.673447 1 Zn px 170 1.530580 3 S px
133 1.340142 2 S px 125 1.031088 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621465D-01
MO Center= 5.9D-02, 1.6D-01, -2.6D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.595057 3 S py 143 1.430169 2 S py
171 -1.220812 3 S py 134 -1.151849 2 S py
189 -0.935165 3 S dxy 152 0.880042 2 S dxy
16 -0.477675 1 Zn py 28 0.449160 1 Zn py
140 -0.421544 2 S py 177 -0.412773 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745320D-01
MO Center= -1.2D-01, 1.6D-01, 4.0D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.468888 2 S pz 181 1.359563 3 S pz
172 -1.096191 3 S pz 135 -1.081560 2 S pz
153 1.000300 2 S dxz 190 -0.870901 3 S dxz
17 -0.467542 1 Zn pz 178 -0.410160 3 S pz
29 0.406924 1 Zn pz 141 -0.383956 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864985D-01
MO Center= -2.9D-01, 1.6D-01, -4.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.454416 1 Zn s 169 -8.632679 3 S s
132 -6.331496 2 S s 170 3.525400 3 S px
125 3.410520 2 S s 59 -2.742716 1 Zn dzz
57 -2.716825 1 Zn dyy 133 -2.466468 2 S px
24 2.006634 1 Zn px 124 -1.287725 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016081D-01
MO Center= 2.3D-01, 1.6D-01, 5.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.216095 1 Zn px 132 7.542529 2 S s
162 -6.483630 3 S s 125 5.987822 2 S s
169 -4.630631 3 S s 7 -3.762428 1 Zn s
133 2.726493 2 S px 161 1.927671 3 S s
124 -1.548957 2 S s 188 1.536502 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682069D-01
MO Center= -9.8D-02, 1.6D-01, -7.3D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699395 1 Zn dxy 180 -1.672423 3 S py
143 1.628088 2 S py 49 -1.256816 1 Zn dxy
152 1.015450 2 S dxy 189 0.916124 3 S dxy
31 0.577294 1 Zn dxy 171 0.526470 3 S py
134 -0.519498 2 S py 37 -0.340878 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778728D-01
MO Center= 1.9D-01, 1.6D-01, -6.8D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680466 1 Zn dxz 181 -1.723913 3 S pz
144 1.532531 2 S pz 50 -1.297001 1 Zn dxz
190 1.020260 3 S dxz 153 0.901786 2 S dxz
32 0.599173 1 Zn dxz 172 0.557928 3 S pz
135 -0.464065 2 S pz 38 -0.347061 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966233D-01
MO Center= 1.7D-02, 1.6D-01, -2.3D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.781981 1 Zn dxx 4 2.594735 1 Zn s
5 2.494617 1 Zn s 169 -2.037378 3 S s
59 1.805772 1 Zn dzz 57 1.793138 1 Zn dyy
132 -1.640995 2 S s 170 1.240944 3 S px
133 -1.070233 2 S px 162 -0.905568 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002316D-01
MO Center= 1.6D-02, 1.6D-01, -2.0D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710166 1 Zn dyz 58 -1.551054 1 Zn dyz
34 -1.364292 1 Zn dyz 40 0.659600 1 Zn dyz
109 0.275797 1 Zn gxxyz 116 0.275306 1 Zn gyyyz
118 0.274987 1 Zn gyzzz 46 -0.218781 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032022 0.299270 0.000000 -0.000003 0.000005 0.000052
2 S -4.187677 0.316948 -0.010000 -0.000001 -0.000002 -0.000029
3 S 4.155655 0.279878 0.000000 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 72555.6 date: Thu Mar 31 01:14:49 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2575.577848709178
One electron energy = -4087.420019995788
Coulomb energy = 1373.606598633760
Exchange-Corr. energy = -122.281092544838
Nuclear repulsion energy = 260.516665197688
Numeric. integr. density = 60.999999958736
Total iterative time = 96.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.705394D-01
MO Center= -2.0D+00, 1.7D-01, 6.8D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714377 2 S s 123 -0.361450 2 S s
125 0.277067 2 S s 122 -0.220565 2 S s
30 0.136231 1 Zn dxx 121 0.102405 2 S s
154 0.063900 2 S dyy 33 -0.061047 1 Zn dyy
35 -0.061346 1 Zn dzz 139 0.056240 2 S px
Vector 21 Occ=1.000000D+00 E=-8.942741D-01
MO Center= 1.9D+00, 1.5D-01, 1.2D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658948 3 S s 160 -0.341492 3 S s
162 0.296651 3 S s 159 -0.214300 3 S s
30 0.207731 1 Zn dxx 33 -0.100531 1 Zn dyy
124 -0.099715 2 S s 158 0.098883 3 S s
35 -0.097286 1 Zn dzz 188 0.069299 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.713974D-01
MO Center= 1.2D-02, 1.6D-01, -7.4D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631538 1 Zn dxz 50 0.221704 1 Zn dxz
141 -0.042653 2 S pz 178 0.033932 3 S pz
44 0.033416 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.706884D-01
MO Center= 5.7D-03, 1.6D-01, 8.6D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631449 1 Zn dxy 49 0.224273 1 Zn dxy
140 -0.047888 2 S py 43 0.033785 1 Zn dxy
177 0.025119 3 S py
Vector 24 Occ=1.000000D+00 E=-7.688742D-01
MO Center= 1.9D-02, 1.6D-01, -2.5D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884601 1 Zn dyy 35 -0.758823 1 Zn dzz
30 -0.119808 1 Zn dxx 51 0.111203 1 Zn dyy
53 -0.091340 1 Zn dzz 161 0.027905 3 S s
Vector 25 Occ=1.000000D+00 E=-7.687817D-01
MO Center= 1.7D-02, 1.6D-01, -1.5D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658907 1 Zn dyz 52 0.204359 1 Zn dyz
46 0.035406 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.640501D-01
MO Center= 9.8D-02, 1.6D-01, 3.1D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.873479 1 Zn dxx 35 -0.565634 1 Zn dzz
33 -0.339740 1 Zn dyy 161 -0.196057 3 S s
124 -0.124218 2 S s 48 0.104341 1 Zn dxx
160 0.095730 3 S s 53 -0.084708 1 Zn dzz
139 0.082578 2 S px 159 0.061828 3 S s
Vector 27 Occ=1.000000D+00 E=-5.840806D-01
MO Center= -1.2D+00, 1.6D-01, -9.0D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437593 2 S px 4 -0.337092 1 Zn s
136 0.217270 2 S px 125 -0.193414 2 S s
3 -0.163910 1 Zn s 35 0.162143 1 Zn dzz
33 0.153234 1 Zn dyy 129 -0.150968 2 S px
176 -0.144717 3 S px 162 -0.141048 3 S s
Vector 28 Occ=1.000000D+00 E=-5.614529D-01
MO Center= -2.1D+00, 1.7D-01, -1.1D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631286 2 S py 137 0.304780 2 S py
143 0.249562 2 S py 130 -0.207463 2 S py
31 0.194606 1 Zn dxy 127 -0.109006 2 S py
134 -0.076933 2 S py 152 0.056031 2 S dxy
16 0.037022 1 Zn py 19 0.033728 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.458832D-01
MO Center= -2.1D+00, 1.7D-01, 1.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620453 2 S pz 138 0.301312 2 S pz
144 0.259904 2 S pz 131 -0.204755 2 S pz
32 0.169816 1 Zn dxz 128 -0.107763 2 S pz
135 -0.079291 2 S pz 178 0.060289 3 S pz
153 0.053917 2 S dxz 181 0.042790 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.307676D-01
MO Center= 1.1D+00, 1.5D-01, -6.7D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454399 3 S px 139 0.288537 2 S px
173 0.234840 3 S px 179 0.171857 3 S px
166 -0.161466 3 S px 162 0.143645 3 S s
4 0.141465 1 Zn s 136 0.141048 2 S px
161 0.132091 3 S s 15 -0.116387 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.899779D-01
MO Center= 2.0D+00, 1.5D-01, -5.4D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595935 3 S pz 175 0.291881 3 S pz
181 0.286048 3 S pz 32 -0.202837 1 Zn dxz
168 -0.198865 3 S pz 165 -0.105048 3 S pz
141 -0.083023 2 S pz 172 -0.079397 3 S pz
17 0.051387 1 Zn pz 190 -0.048282 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.924611D-01
MO Center= 2.0D+00, 1.5D-01, 1.0D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556397 3 S py 180 0.331701 3 S py
174 0.268535 3 S py 167 -0.187099 3 S py
31 -0.176570 1 Zn dxy 164 -0.099233 3 S py
16 0.082966 1 Zn py 171 -0.083240 3 S py
19 0.072768 1 Zn py 140 -0.050611 2 S py
Vector 33 Occ=0.000000D+00 E=-2.631735D-01
MO Center= -4.7D-02, 1.6D-01, 1.4D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474955 1 Zn s 139 0.322770 2 S px
176 -0.323594 3 S px 7 -0.317747 1 Zn s
30 -0.279027 1 Zn dxx 124 0.226980 2 S s
142 0.226570 2 S px 179 -0.207969 3 S px
161 0.191652 3 S s 173 -0.158296 3 S px
Vector 34 Occ=0.000000D+00 E=-2.109490D-01
MO Center= -2.2D-02, 1.6D-01, 4.7D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585164 1 Zn pz 17 0.392161 1 Zn pz
20 0.329363 1 Zn pz 178 -0.191084 3 S pz
141 -0.178357 2 S pz 144 -0.161996 2 S pz
153 0.160289 2 S dxz 181 -0.160515 3 S pz
190 -0.130037 3 S dxz 175 -0.090874 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.107771D-01
MO Center= 9.9D-03, 1.6D-01, -4.7D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.586647 1 Zn py 16 0.391346 1 Zn py
19 0.327797 1 Zn py 177 -0.220841 3 S py
180 -0.192305 3 S py 140 -0.177493 2 S py
152 0.169238 2 S dxy 143 -0.166848 2 S py
189 -0.112297 3 S dxy 174 -0.103186 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293820D-01
MO Center= -1.4D+00, 1.6D-01, -1.7D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.388189 2 S s 7 -1.077416 1 Zn s
8 0.799017 1 Zn s 4 0.598296 1 Zn s
133 0.408085 2 S px 169 0.382385 3 S s
142 0.345355 2 S px 5 0.251779 1 Zn s
24 0.212958 1 Zn px 124 -0.213678 2 S s
Vector 37 Occ=0.000000D+00 E=-1.170199D-01
MO Center= 9.1D-01, 1.5D-01, -2.7D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545955 1 Zn px 169 0.499228 3 S s
8 0.405773 1 Zn s 162 -0.369190 3 S s
24 0.324783 1 Zn px 7 -0.276180 1 Zn s
161 -0.230661 3 S s 4 0.223080 1 Zn s
125 0.223641 2 S s 124 0.216885 2 S s
Vector 38 Occ=0.000000D+00 E=-9.016203D-02
MO Center= -8.2D-01, 1.6D-01, 4.6D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.786594 1 Zn py 134 0.514279 2 S py
25 -0.319747 1 Zn py 16 -0.188228 1 Zn py
152 -0.165876 2 S dxy 19 -0.155711 1 Zn py
171 0.149898 3 S py 140 -0.121206 2 S py
55 0.102978 1 Zn dxy 189 0.082891 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.959702D-02
MO Center= -6.2D-01, 1.6D-01, -2.8D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.805437 1 Zn pz 135 0.474058 2 S pz
26 -0.339537 1 Zn pz 17 -0.186422 1 Zn pz
172 0.185815 3 S pz 20 -0.154397 1 Zn pz
153 -0.150746 2 S dxz 141 -0.114472 2 S pz
190 0.098259 3 S dxz 178 -0.071539 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.238675D-02
MO Center= -1.3D+00, 1.6D-01, -3.4D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.674782 2 S px 132 1.463025 2 S s
169 -1.345549 3 S s 24 1.163812 1 Zn px
7 0.558933 1 Zn s 8 -0.510320 1 Zn s
179 0.488239 3 S px 59 -0.401985 1 Zn dzz
170 -0.392117 3 S px 57 -0.344797 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.933154D-02
MO Center= 2.4D-01, 1.6D-01, -5.9D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230044 2 S pz 172 -1.007466 3 S pz
144 -0.308516 2 S pz 181 0.287301 3 S pz
29 -0.266098 1 Zn pz 56 0.192518 1 Zn dxz
141 -0.150061 2 S pz 178 0.144604 3 S pz
153 -0.092764 2 S dxz 138 -0.086240 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.846866D-02
MO Center= 2.5D-01, 1.6D-01, 1.2D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274328 2 S py 171 -0.938583 3 S py
28 -0.381171 1 Zn py 143 -0.303865 2 S py
180 0.300104 3 S py 55 0.198489 1 Zn dxy
140 -0.149174 2 S py 177 0.148185 3 S py
152 -0.102529 2 S dxy 137 -0.086939 2 S py
Vector 43 Occ=0.000000D+00 E=-5.648350D-02
MO Center= 1.5D+00, 1.5D-01, -5.9D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.286122 2 S s 169 -4.774676 3 S s
24 4.194136 1 Zn px 170 2.525075 3 S px
133 1.770488 2 S px 142 0.798427 2 S px
27 0.552438 1 Zn px 8 -0.393528 1 Zn s
15 0.371809 1 Zn px 125 0.303605 2 S s
Vector 44 Occ=0.000000D+00 E=-4.249630D-02
MO Center= -1.1D-01, 1.6D-01, 2.5D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.664500 1 Zn dyz 155 0.363702 2 S dyz
192 0.202759 3 S dyz 52 -0.166963 1 Zn dyz
40 -0.146019 1 Zn dyz 34 -0.115876 1 Zn dyz
149 0.088240 2 S dyz 116 -0.053978 1 Zn gyyyz
118 -0.054023 1 Zn gyzzz 186 0.053421 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.197370D-02
MO Center= -1.3D-01, 1.6D-01, 5.8D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854854 1 Zn dyy 59 -0.799404 1 Zn dzz
132 -0.743264 2 S s 169 0.531710 3 S s
24 -0.481114 1 Zn px 133 -0.309551 2 S px
170 -0.253325 3 S px 156 -0.186561 2 S dzz
154 0.175322 2 S dyy 27 -0.101041 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475432D-02
MO Center= -6.3D-01, 1.6D-01, -2.3D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.408302 1 Zn s 8 -3.547482 1 Zn s
169 1.844199 3 S s 54 -1.610199 1 Zn dxx
59 -1.144935 1 Zn dzz 57 -1.121133 1 Zn dyy
133 -0.974099 2 S px 132 0.923540 2 S s
142 0.733767 2 S px 179 -0.723408 3 S px
Vector 47 Occ=0.000000D+00 E=-2.148405D-02
MO Center= 6.0D-01, 1.6D-01, -4.0D-08, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.390930 3 S s 27 2.321906 1 Zn px
132 2.094015 2 S s 7 -1.269173 1 Zn s
125 -1.038911 2 S s 162 0.726475 3 S s
8 0.675246 1 Zn s 170 -0.675161 3 S px
54 0.434627 1 Zn dxx 179 0.348306 3 S px
Vector 48 Occ=0.000000D+00 E=-2.001756D-02
MO Center= 2.4D-01, 1.6D-01, 2.7D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.959116 3 S pz 29 -1.628760 1 Zn pz
135 1.559092 2 S pz 181 -0.642130 3 S pz
26 -0.515007 1 Zn pz 144 -0.305680 2 S pz
56 0.207857 1 Zn dxz 153 -0.166211 2 S dxz
178 -0.126822 3 S pz 141 -0.096602 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894070D-02
MO Center= 3.7D-01, 1.5D-01, -2.1D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.052506 3 S py 28 -1.608614 1 Zn py
134 1.450273 2 S py 180 -0.741495 3 S py
25 -0.501413 1 Zn py 55 0.281730 1 Zn dxy
143 -0.236623 2 S py 152 -0.186445 2 S dxy
177 -0.143203 3 S py 174 -0.092600 3 S py
Vector 50 Occ=0.000000D+00 E=-2.062428D-03
MO Center= 6.5D-02, 1.6D-01, 9.4D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.256772 1 Zn dxy 143 0.849139 2 S py
180 -0.789084 3 S py 134 -0.586971 2 S py
152 -0.479989 2 S dxy 189 -0.324001 3 S dxy
25 0.260893 1 Zn py 31 -0.196246 1 Zn dxy
28 0.177638 1 Zn py 146 -0.154310 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.746338D-03
MO Center= 4.8D-02, 1.6D-01, -9.3D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.264732 1 Zn dxz 144 0.845772 2 S pz
181 -0.807366 3 S pz 135 -0.489761 2 S pz
153 -0.455955 2 S dxz 190 -0.368809 3 S dxz
32 -0.195511 1 Zn dxz 147 -0.149205 2 S dxz
29 0.138056 1 Zn pz 26 0.134716 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.155308D-02
MO Center= -8.9D-02, 1.6D-01, 3.6D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.315179 1 Zn s 169 -9.831056 3 S s
132 -7.134428 2 S s 170 3.898611 3 S px
133 -3.790880 2 S px 8 -1.679691 1 Zn s
24 1.066382 1 Zn px 57 -1.007660 1 Zn dyy
59 -0.987928 1 Zn dzz 179 0.689241 3 S px
Vector 53 Occ=0.000000D+00 E= 3.457505D-02
MO Center= 3.1D-01, 1.6D-01, 1.7D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.368509 2 S s 24 5.104985 1 Zn px
7 -4.140325 1 Zn s 169 -3.830786 3 S s
142 1.861032 2 S px 179 1.692294 3 S px
27 1.470455 1 Zn px 170 -1.079353 3 S px
125 1.071240 2 S s 15 0.982438 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.676647D-02
MO Center= 1.3D-02, 1.5D-01, -1.8D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.674346 1 Zn py 16 -0.911635 1 Zn py
171 -0.746934 3 S py 19 -0.742874 1 Zn py
134 -0.662744 2 S py 28 -0.617205 1 Zn py
13 -0.304411 1 Zn py 88 0.278261 1 Zn fyzz
86 0.275631 1 Zn fyyy 81 0.236235 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.823319D-02
MO Center= 2.1D-02, 1.6D-01, 1.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680832 1 Zn pz 17 -0.910477 1 Zn pz
20 -0.741883 1 Zn pz 172 -0.734959 3 S pz
135 -0.686492 2 S pz 29 -0.606633 1 Zn pz
14 -0.304310 1 Zn pz 89 0.278312 1 Zn fzzz
87 0.275749 1 Zn fyyz 82 0.235800 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.419496D-02
MO Center= -1.7D+00, 1.7D-01, 1.4D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.188859 1 Zn px 132 14.224067 2 S s
169 -14.125685 3 S s 133 5.590766 2 S px
170 4.227318 3 S px 7 2.099161 1 Zn s
162 -1.315635 3 S s 179 1.239717 3 S px
59 -1.049793 1 Zn dzz 57 -1.014497 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.872189D-02
MO Center= 1.8D+00, 1.5D-01, -6.0D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.993468 3 S s 24 6.850800 1 Zn px
132 5.792706 2 S s 170 3.896877 3 S px
7 -3.022365 1 Zn s 162 2.446359 3 S s
125 2.359207 2 S s 57 2.268162 1 Zn dyy
59 2.271718 1 Zn dzz 142 2.112019 2 S px
Vector 58 Occ=0.000000D+00 E= 1.345520D-01
MO Center= -1.6D+00, 1.7D-01, -1.6D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451920 2 S dyz 58 -0.496615 1 Zn dyz
192 -0.438674 3 S dyz 149 0.332737 2 S dyz
84 -0.126649 1 Zn fxyz 186 -0.093367 3 S dyz
52 0.040091 1 Zn dyz 40 0.036450 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.351579D-01
MO Center= -1.7D+00, 1.7D-01, 3.2D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.745042 2 S dyy 156 -0.708274 2 S dzz
7 0.537924 1 Zn s 57 -0.417727 1 Zn dyy
142 -0.256109 2 S px 169 -0.242788 3 S s
162 -0.232995 3 S s 193 0.227839 3 S dzz
179 0.220142 3 S px 4 -0.200351 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.588292D-01
MO Center= -1.8D+00, 1.6D-01, -5.2D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.757629 2 S py 134 -2.449004 2 S py
140 -0.815614 2 S py 180 -0.812458 3 S py
28 0.482494 1 Zn py 171 0.395502 3 S py
152 -0.392576 2 S dxy 177 0.332873 3 S py
49 0.147565 1 Zn dxy 25 0.131399 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619919D-01
MO Center= -1.4D+00, 1.6D-01, 5.0D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.639517 2 S pz 135 -2.267058 2 S pz
181 -1.204094 3 S pz 141 -0.791061 2 S pz
172 0.760554 3 S pz 178 0.422058 3 S pz
29 0.355826 1 Zn pz 153 -0.334139 2 S dxz
50 0.149107 1 Zn dxz 138 -0.124520 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755569D-01
MO Center= -4.3D-01, 1.6D-01, 3.2D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.670323 1 Zn s 54 -7.930273 1 Zn dxx
57 -3.927553 1 Zn dyy 59 -3.912030 1 Zn dzz
142 3.692689 2 S px 179 -3.154844 3 S px
8 -3.045499 1 Zn s 162 3.023023 3 S s
125 2.567419 2 S s 132 2.341340 2 S s
Vector 63 Occ=0.000000D+00 E= 1.925341D-01
MO Center= 1.3D+00, 1.5D-01, -8.6D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.571878 3 S pz 172 2.405063 3 S pz
135 1.282476 2 S pz 144 -1.011334 2 S pz
29 -0.850403 1 Zn pz 178 0.729213 3 S pz
190 -0.636588 3 S dxz 153 0.594672 2 S dxz
141 0.275302 2 S pz 56 0.218893 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.990164D-01
MO Center= 1.6D+00, 1.5D-01, 5.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.727009 3 S py 171 -2.439953 3 S py
134 -0.934482 2 S py 177 -0.797120 3 S py
28 0.777471 1 Zn py 189 0.618340 3 S dxy
152 -0.590447 2 S dxy 143 0.571545 2 S py
55 -0.371308 1 Zn dxy 25 0.184546 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.233097D-01
MO Center= 1.7D+00, 1.5D-01, 4.6D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483597 3 S dyz 58 -0.661546 1 Zn dyz
155 0.409080 2 S dyz 186 0.328709 3 S dyz
149 0.101155 2 S dyz 84 0.091920 1 Zn fxyz
52 0.069743 1 Zn dyz 40 0.048766 1 Zn dyz
109 0.025478 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.273122D-01
MO Center= 1.8D+00, 1.5D-01, 7.8D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.185179 3 S s 7 -0.937262 1 Zn s
24 -0.902279 1 Zn px 193 -0.755186 3 S dzz
191 0.723985 3 S dyy 132 -0.614381 2 S s
59 0.564701 1 Zn dzz 179 -0.499583 3 S px
142 -0.301480 2 S px 156 -0.196196 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.398578D-01
MO Center= 4.2D-01, 1.6D-01, 9.6D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.604747 1 Zn px 169 -14.203318 3 S s
132 12.332452 2 S s 179 4.261823 3 S px
142 3.514591 2 S px 162 -1.853012 3 S s
27 1.674811 1 Zn px 170 1.557642 3 S px
133 1.329685 2 S px 54 0.971794 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.569417D-01
MO Center= -1.6D-01, 1.6D-01, -2.5D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683042 2 S pz 181 1.452935 3 S pz
172 -1.257201 3 S pz 135 -1.249082 2 S pz
153 0.985065 2 S dxz 190 -0.764573 3 S dxz
17 -0.477613 1 Zn pz 29 0.476225 1 Zn pz
56 0.475153 1 Zn dxz 178 -0.456854 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.571525D-01
MO Center= -2.4D-01, 1.6D-01, 2.0D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770210 2 S py 180 1.382020 3 S py
134 -1.265247 2 S py 171 -1.262421 3 S py
152 1.026837 2 S dxy 55 0.765853 1 Zn dxy
189 -0.677981 3 S dxy 177 -0.488725 3 S py
28 0.483809 1 Zn py 16 -0.463668 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796116D-01
MO Center= -4.6D-01, 1.6D-01, -6.5D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.128263 1 Zn s 169 -9.607778 3 S s
125 4.888348 2 S s 24 4.785866 1 Zn px
132 -3.953991 2 S s 170 3.904232 3 S px
57 -2.591678 1 Zn dyy 59 -2.588288 1 Zn dzz
124 -1.659801 2 S s 133 -1.581737 2 S px
Vector 71 Occ=0.000000D+00 E= 3.021005D-01
MO Center= 5.1D-01, 1.6D-01, -8.1D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.225835 1 Zn px 132 8.910247 2 S s
7 -8.254285 1 Zn s 162 -6.229116 3 S s
125 5.041682 2 S s 133 3.193321 2 S px
169 -2.065573 3 S s 161 1.956726 3 S s
188 1.600570 3 S dxx 57 1.295418 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679370D-01
MO Center= 3.5D-01, 1.6D-01, 8.4D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.677310 1 Zn dxz 181 -1.774695 3 S pz
144 1.517352 2 S pz 50 -1.227638 1 Zn dxz
190 1.082842 3 S dxz 153 0.842040 2 S dxz
172 0.592157 3 S pz 32 0.562353 1 Zn dxz
135 -0.455715 2 S pz 38 -0.335158 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711571D-01
MO Center= 5.5D-01, 1.5D-01, -7.6D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.617526 1 Zn dxy 180 -1.794285 3 S py
143 1.435545 2 S py 49 -1.247601 1 Zn dxy
189 1.148891 3 S dxy 152 0.749139 2 S dxy
171 0.611112 3 S py 31 0.575313 1 Zn dxy
134 -0.413508 2 S py 37 -0.336331 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.894350D-01
MO Center= -1.4D-01, 1.6D-01, -3.0D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.493923 1 Zn dxx 4 2.543533 1 Zn s
5 2.390373 1 Zn s 169 -2.095000 3 S s
132 -1.786465 2 S s 57 1.660078 1 Zn dyy
59 1.638185 1 Zn dzz 133 -1.256740 2 S px
170 1.225365 3 S px 162 -1.000687 3 S s
Vector 75 Occ=0.000000D+00 E= 5.020168D-01
MO Center= 1.6D-02, 1.6D-01, -1.2D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709858 1 Zn dyz 58 -1.548491 1 Zn dyz
34 -1.363281 1 Zn dyz 40 0.659037 1 Zn dyz
109 0.275745 1 Zn gxxyz 116 0.275364 1 Zn gyyyz
118 0.274993 1 Zn gyzzz 46 -0.218599 1 Zn dyz
103 0.025124 1 Zn gyzzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.245228D-01
MO Center= 1.5D+00, 1.5D-01, -7.7D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638366 3 S s 160 -0.328586 3 S s
162 0.275760 3 S s 30 0.224644 1 Zn dxx
159 -0.202896 3 S s 124 0.193894 2 S s
35 -0.104858 1 Zn dzz 33 -0.103799 1 Zn dyy
123 -0.101942 2 S s 125 0.099146 2 S s
Vector 21 Occ=1.000000D+00 E=-8.950548D-01
MO Center= -1.5D+00, 1.6D-01, -8.9D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.631705 2 S s 123 -0.326702 2 S s
125 0.281794 2 S s 161 -0.253619 3 S s
122 -0.208463 2 S s 160 0.128125 3 S s
30 0.124732 1 Zn dxx 121 0.095853 2 S s
162 -0.090509 3 S s 159 0.079637 3 S s
Vector 22 Occ=1.000000D+00 E=-7.701299D-01
MO Center= 2.4D-02, 1.6D-01, 1.2D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631947 1 Zn dxy 49 0.226170 1 Zn dxy
177 0.042625 3 S py 43 0.033914 1 Zn dxy
140 -0.025703 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684114D-01
MO Center= 1.6D-02, 1.6D-01, -1.6D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.868529 1 Zn dyy 35 -0.783118 1 Zn dzz
51 0.109272 1 Zn dyy 53 -0.095518 1 Zn dzz
30 -0.080935 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.683571D-01
MO Center= 1.7D-02, 1.6D-01, 3.3D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658646 1 Zn dyz 52 0.205666 1 Zn dyz
46 0.035575 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.663858D-01
MO Center= 1.7D-02, 1.6D-01, -1.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.633095 1 Zn dxz 50 0.226884 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.032806 3 S pz
141 -0.030394 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.619809D-01
MO Center= -1.3D-02, 1.6D-01, 5.9D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.876315 1 Zn dxx 35 -0.532504 1 Zn dzz
33 -0.380448 1 Zn dyy 124 -0.176375 2 S s
161 -0.161779 3 S s 48 0.106509 1 Zn dxx
123 0.086271 2 S s 53 -0.082054 1 Zn dzz
160 0.077267 3 S s 176 -0.065216 3 S px
Vector 27 Occ=1.000000D+00 E=-5.737325D-01
MO Center= -3.1D-01, 1.6D-01, 2.4D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356360 1 Zn s 139 -0.322145 2 S px
176 0.261461 3 S px 3 0.176424 1 Zn s
125 0.170967 2 S s 136 -0.170235 2 S px
35 -0.158555 1 Zn dzz 162 0.156263 3 S s
33 -0.151471 1 Zn dyy 173 0.134849 3 S px
Vector 28 Occ=1.000000D+00 E=-5.292874D-01
MO Center= 2.8D-01, 1.6D-01, -3.0D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.419012 3 S px 139 0.365850 2 S px
173 0.209431 3 S px 136 0.189884 2 S px
142 0.152734 2 S px 179 0.149492 3 S px
166 -0.144791 3 S px 15 -0.129604 1 Zn px
162 0.130102 3 S s 129 -0.128937 2 S px
Vector 29 Occ=1.000000D+00 E=-5.268133D-01
MO Center= 2.1D+00, 1.5D-01, 4.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616438 3 S py 174 0.296638 3 S py
180 0.262839 3 S py 167 -0.203132 3 S py
31 -0.184525 1 Zn dxy 164 -0.106885 3 S py
171 -0.079834 3 S py 189 -0.058586 3 S dxy
16 0.051082 1 Zn py 19 0.045973 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.666386D-01
MO Center= 5.1D-01, 1.6D-01, -9.8D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.451597 3 S pz 141 0.338765 2 S pz
181 0.242412 3 S pz 175 0.217856 3 S pz
144 0.198752 2 S pz 138 0.164885 2 S pz
168 -0.150618 3 S pz 131 -0.113957 2 S pz
17 0.095650 1 Zn pz 20 0.084720 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.247863D-01
MO Center= -5.3D-01, 1.6D-01, -9.4D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.465847 2 S pz 178 -0.370349 3 S pz
32 0.255862 1 Zn dxz 144 0.255162 2 S pz
138 0.227550 2 S pz 181 -0.184716 3 S pz
175 -0.179518 3 S pz 131 -0.156093 2 S pz
168 0.123187 3 S pz 128 -0.082798 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.098255D-01
MO Center= -2.0D+00, 1.7D-01, 9.8D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563728 2 S py 143 0.334657 2 S py
137 0.273994 2 S py 130 -0.189661 2 S py
31 0.185170 1 Zn dxy 127 -0.100692 2 S py
134 -0.085204 2 S py 16 0.069226 1 Zn py
177 -0.066779 3 S py 19 0.060763 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.598561D-01
MO Center= -3.8D-02, 1.6D-01, 5.5D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484727 1 Zn s 7 -0.360792 1 Zn s
139 0.325898 2 S px 176 -0.321064 3 S px
30 -0.290352 1 Zn dxx 142 0.239609 2 S px
124 0.213236 2 S s 179 -0.207511 3 S px
161 0.202567 3 S s 136 0.157937 2 S px
Vector 34 Occ=0.000000D+00 E=-2.116721D-01
MO Center= -4.2D-02, 1.6D-01, -5.3D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.586413 1 Zn py 16 0.397147 1 Zn py
19 0.332707 1 Zn py 140 -0.212709 2 S py
143 -0.206401 2 S py 177 -0.186122 3 S py
180 -0.162328 3 S py 189 -0.145085 3 S dxy
152 0.126678 2 S dxy 137 -0.099848 2 S py
Vector 35 Occ=0.000000D+00 E=-2.057051D-01
MO Center= -3.2D-02, 1.6D-01, 4.6D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.600225 1 Zn pz 17 0.392436 1 Zn pz
20 0.329084 1 Zn pz 144 -0.212407 2 S pz
141 -0.208946 2 S pz 178 -0.207083 3 S pz
181 -0.187395 3 S pz 153 0.133681 2 S dxz
190 -0.122052 3 S dxz 138 -0.098361 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.265206D-01
MO Center= -8.7D-01, 1.6D-01, 4.3D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.088175 2 S s 7 -0.969091 1 Zn s
8 0.888771 1 Zn s 4 0.603946 1 Zn s
169 0.565689 3 S s 133 0.345240 2 S px
142 0.290457 2 S px 179 -0.237643 3 S px
5 0.235397 1 Zn s 170 -0.230209 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164605D-01
MO Center= 5.1D-01, 1.6D-01, 4.2D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572503 1 Zn px 169 0.564324 3 S s
162 -0.346302 3 S s 125 0.272326 2 S s
132 -0.251898 2 S s 8 0.247337 1 Zn s
161 -0.244738 3 S s 24 0.238962 1 Zn px
124 0.215978 2 S s 7 -0.212745 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.912349D-02
MO Center= -1.5D-01, 1.6D-01, 4.0D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.829780 1 Zn py 134 0.370314 2 S py
25 -0.303450 1 Zn py 171 0.253328 3 S py
16 -0.194241 1 Zn py 19 -0.160827 1 Zn py
189 0.121357 3 S dxy 152 -0.109226 2 S dxy
140 -0.102295 2 S py 177 -0.083812 3 S py
Vector 39 Occ=0.000000D+00 E=-8.845748D-02
MO Center= -4.4D-01, 1.6D-01, -7.8D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.842895 1 Zn pz 135 0.421413 2 S pz
26 -0.308885 1 Zn pz 17 -0.191357 1 Zn pz
172 0.185795 3 S pz 20 -0.158625 1 Zn pz
153 -0.118298 2 S dxz 141 -0.106051 2 S pz
190 0.095427 3 S dxz 178 -0.072320 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.144016D-02
MO Center= -9.7D-01, 1.6D-01, 7.3D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.588886 2 S px 132 0.954926 2 S s
169 -0.912009 3 S s 24 0.746979 1 Zn px
170 -0.611722 3 S px 179 0.443969 3 S px
7 0.397978 1 Zn s 8 -0.377625 1 Zn s
59 -0.372141 1 Zn dzz 57 -0.347700 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.811037D-02
MO Center= 6.1D-02, 1.6D-01, 4.3D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.215227 2 S py 171 -1.097769 3 S py
143 -0.375775 2 S py 180 0.285378 3 S py
55 0.197435 1 Zn dxy 140 -0.156892 2 S py
177 0.144736 3 S py 189 -0.101716 3 S dxy
137 -0.088113 2 S py 174 0.081959 3 S py
Vector 42 Occ=0.000000D+00 E=-5.605576D-02
MO Center= 1.1D-01, 1.6D-01, -1.7D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.299921 2 S pz 172 -1.040771 3 S pz
144 -0.398991 2 S pz 181 0.323530 3 S pz
29 -0.219981 1 Zn pz 56 0.184051 1 Zn dxz
141 -0.153115 2 S pz 178 0.141232 3 S pz
138 -0.088558 2 S pz 190 -0.082430 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.506556D-02
MO Center= 1.1D+00, 1.5D-01, 1.2D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.329017 2 S s 169 -5.149356 3 S s
24 4.399038 1 Zn px 170 2.486238 3 S px
133 2.108763 2 S px 142 0.640727 2 S px
27 0.495183 1 Zn px 179 0.422725 3 S px
15 0.366309 1 Zn px 7 -0.215190 1 Zn s
Vector 44 Occ=0.000000D+00 E=-3.971236D-02
MO Center= 5.0D-02, 1.6D-01, -7.2D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697929 1 Zn dyz 192 0.259858 3 S dyz
155 0.216314 2 S dyz 52 -0.164513 1 Zn dyz
40 -0.146401 1 Zn dyz 34 -0.121470 1 Zn dyz
186 0.065801 3 S dyz 149 0.054429 2 S dyz
116 -0.054025 1 Zn gyyyz 118 -0.054057 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.934864D-02
MO Center= 4.9D-02, 1.6D-01, -4.7D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.169621 2 S s 59 -0.989734 1 Zn dzz
7 0.924509 1 Zn s 8 -0.692126 1 Zn s
24 0.685430 1 Zn px 57 0.655176 1 Zn dyy
169 -0.581864 3 S s 170 0.512963 3 S px
54 -0.300718 1 Zn dxx 133 0.231151 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314508D-02
MO Center= -3.8D-01, 1.6D-01, 6.7D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.127200 1 Zn s 8 -3.530304 1 Zn s
54 -1.617612 1 Zn dxx 132 1.590174 2 S s
169 1.423900 3 S s 57 -1.251536 1 Zn dyy
59 -0.912648 1 Zn dzz 142 0.792296 2 S px
179 -0.726697 3 S px 133 -0.564033 2 S px
Vector 47 Occ=0.000000D+00 E=-1.943762D-02
MO Center= 7.3D-02, 1.6D-01, -1.1D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.828043 3 S py 134 1.784799 2 S py
28 -1.640320 1 Zn py 25 -0.557687 1 Zn py
180 -0.498104 3 S py 143 -0.494238 2 S py
189 0.126407 3 S dxy 177 -0.116912 3 S py
152 -0.115952 2 S dxy 140 -0.113474 2 S py
Vector 48 Occ=0.000000D+00 E=-1.909392D-02
MO Center= 3.7D-01, 1.6D-01, -1.0D-07, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.361845 1 Zn px 169 -2.342941 3 S s
132 2.018710 2 S s 125 -0.986443 2 S s
162 0.796755 3 S s 170 -0.602491 3 S px
7 -0.527150 1 Zn s 133 -0.389277 2 S px
8 0.367438 1 Zn s 179 0.257437 3 S px
Vector 49 Occ=0.000000D+00 E=-1.793553D-02
MO Center= 2.6D-01, 1.6D-01, 1.9D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.977291 3 S pz 135 1.694392 2 S pz
29 -1.632524 1 Zn pz 181 -0.619201 3 S pz
26 -0.556716 1 Zn pz 144 -0.438346 2 S pz
178 -0.122442 3 S pz 153 -0.120775 2 S dxz
190 0.106684 3 S dxz 141 -0.102605 2 S pz
Vector 50 Occ=0.000000D+00 E=-2.618306D-04
MO Center= 4.0D-02, 1.6D-01, 9.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.314509 1 Zn dxy 180 -0.858870 3 S py
143 0.852201 2 S py 189 -0.426265 3 S dxy
152 -0.366736 2 S dxy 171 0.331033 3 S py
134 -0.290275 2 S py 31 -0.201564 1 Zn dxy
183 -0.145108 3 S dxy 146 -0.129243 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.741136D-03
MO Center= 3.4D-02, 1.6D-01, -1.3D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.364669 1 Zn dxz 144 0.878764 2 S pz
181 -0.881182 3 S pz 153 -0.395950 2 S dxz
135 -0.379417 2 S pz 190 -0.365048 3 S dxz
172 0.238797 3 S pz 32 -0.195514 1 Zn dxz
147 -0.136072 2 S dxz 184 -0.131475 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.185248D-02
MO Center= -1.9D-01, 1.6D-01, 4.1D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.461713 1 Zn s 169 -9.251919 3 S s
132 -7.767973 2 S s 133 -3.968122 2 S px
170 3.765605 3 S px 8 -1.729067 1 Zn s
59 -1.022787 1 Zn dzz 57 -0.999284 1 Zn dyy
179 0.643792 3 S px 24 0.535206 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.792546D-02
MO Center= 3.4D-01, 1.6D-01, 2.4D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.115210 2 S s 24 5.881652 1 Zn px
169 -4.565421 3 S s 7 -3.340353 1 Zn s
142 1.899739 2 S px 179 1.791510 3 S px
27 1.507978 1 Zn px 162 -1.032468 3 S s
15 1.005977 1 Zn px 125 1.005217 2 S s
Vector 54 Occ=0.000000D+00 E= 4.642702D-02
MO Center= 4.4D-02, 1.5D-01, -1.9D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.676177 1 Zn py 16 -0.907291 1 Zn py
19 -0.739482 1 Zn py 134 -0.699363 2 S py
171 -0.692616 3 S py 28 -0.628274 1 Zn py
13 -0.303502 1 Zn py 88 0.276645 1 Zn fyzz
86 0.274543 1 Zn fyyy 81 0.233702 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.845103D-02
MO Center= 2.8D-02, 1.6D-01, 1.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.676640 1 Zn pz 17 -0.913220 1 Zn pz
20 -0.744346 1 Zn pz 172 -0.715586 3 S pz
135 -0.687656 2 S pz 29 -0.623222 1 Zn pz
14 -0.305037 1 Zn pz 89 0.277347 1 Zn fzzz
87 0.275244 1 Zn fyyz 82 0.236378 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.764139D-02
MO Center= -7.3D-01, 1.6D-01, 5.0D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.161344 1 Zn px 169 -15.694616 3 S s
132 14.391799 2 S s 133 5.399225 2 S px
170 5.222315 3 S px 7 2.297975 1 Zn s
18 -0.972986 1 Zn px 179 0.757269 3 S px
27 0.728257 1 Zn px 162 -0.717170 3 S s
Vector 57 Occ=0.000000D+00 E= 9.765218D-02
MO Center= 8.0D-01, 1.5D-01, 8.2D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.736367 3 S s 7 3.658739 1 Zn s
24 -3.364763 1 Zn px 170 -2.746934 3 S px
162 -2.629569 3 S s 125 -2.604539 2 S s
132 -2.613419 2 S s 59 -2.523269 1 Zn dzz
57 -2.469570 1 Zn dyy 142 -2.318414 2 S px
Vector 58 Occ=0.000000D+00 E= 1.680397D-01
MO Center= 5.8D-01, 1.5D-01, -4.6D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.322874 3 S py 171 -1.898105 3 S py
143 -1.755484 2 S py 134 1.278361 2 S py
177 -0.711304 3 S py 140 0.593938 2 S py
189 0.249479 3 S dxy 49 -0.162515 1 Zn dxy
28 0.142758 1 Zn py 174 -0.110936 3 S py
Vector 59 Occ=0.000000D+00 E= 1.748485D-01
MO Center= -7.7D-01, 1.6D-01, 7.4D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.421193 2 S pz 135 -1.951082 2 S pz
181 -1.644491 3 S pz 172 1.175065 3 S pz
141 -0.775971 2 S pz 178 0.550415 3 S pz
153 -0.233213 2 S dxz 29 0.180475 1 Zn pz
50 0.164497 1 Zn dxz 138 -0.115283 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761826D-01
MO Center= -1.6D-01, 1.6D-01, -6.9D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.971860 1 Zn s 54 -7.434856 1 Zn dxx
59 -3.639900 1 Zn dzz 57 -3.563201 1 Zn dyy
142 3.500367 2 S px 179 -3.081563 3 S px
8 -2.842748 1 Zn s 162 2.767744 3 S s
125 2.700854 2 S s 132 2.486232 2 S s
Vector 61 Occ=0.000000D+00 E= 1.776207D-01
MO Center= 8.2D-01, 1.5D-01, 7.4D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.293629 3 S dyz 155 -0.838896 2 S dyz
186 0.286357 3 S dyz 58 -0.205029 1 Zn dyz
149 -0.181222 2 S dyz 84 0.160802 1 Zn fxyz
Vector 62 Occ=0.000000D+00 E= 1.796700D-01
MO Center= 5.8D-01, 1.6D-01, -2.2D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.031530 1 Zn s 54 -2.888849 1 Zn dxx
57 -1.804974 1 Zn dyy 59 -1.627443 1 Zn dzz
142 1.281199 2 S px 8 -1.193568 1 Zn s
162 0.901143 3 S s 125 0.891619 2 S s
179 -0.785387 3 S px 133 -0.693844 2 S px
Vector 63 Occ=0.000000D+00 E= 1.934098D-01
MO Center= -5.8D-01, 1.6D-01, 1.0D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.277876 2 S py 134 2.206831 2 S py
171 1.771149 3 S py 180 -1.623622 3 S py
28 -0.912713 1 Zn py 140 0.665280 2 S py
152 0.616088 2 S dxy 189 -0.600561 3 S dxy
177 0.449071 3 S py 25 -0.232055 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.026137D-01
MO Center= 7.3D-01, 1.5D-01, -6.0D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.391925 3 S pz 172 2.293133 3 S pz
135 1.711880 2 S pz 144 -1.609265 2 S pz
29 -0.908169 1 Zn pz 178 0.694037 3 S pz
190 -0.584150 3 S dxz 153 0.553301 2 S dxz
141 0.461779 2 S pz 26 -0.233409 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262571D-01
MO Center= -8.7D-01, 1.6D-01, -2.4D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.296034 2 S dyz 192 0.828429 3 S dyz
58 -0.721912 1 Zn dyz 149 0.290206 2 S dyz
186 0.190086 3 S dyz 52 0.070512 1 Zn dyz
40 0.052259 1 Zn dyz 84 -0.032674 1 Zn fxyz
109 0.027480 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271189D-01
MO Center= -8.4D-01, 1.6D-01, 3.2D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.100168 3 S s 7 -0.842485 1 Zn s
24 -0.754775 1 Zn px 156 0.646625 2 S dzz
154 -0.640943 2 S dyy 57 0.517226 1 Zn dyy
132 -0.445756 2 S s 179 -0.438689 3 S px
191 -0.418125 3 S dyy 193 0.408521 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.407168D-01
MO Center= 4.3D-01, 1.6D-01, -3.2D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.581080 1 Zn px 169 -14.081892 3 S s
132 12.386149 2 S s 179 4.242022 3 S px
142 3.528030 2 S px 162 -1.774269 3 S s
27 1.670204 1 Zn px 170 1.513520 3 S px
133 1.363589 2 S px 125 1.052674 2 S s
Vector 68 Occ=0.000000D+00 E= 2.617367D-01
MO Center= 6.4D-02, 1.6D-01, 3.3D-08, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.596381 3 S py 143 1.431259 2 S py
171 -1.220745 3 S py 134 -1.153880 2 S py
189 -0.934895 3 S dxy 152 0.877279 2 S dxy
16 -0.475066 1 Zn py 28 0.450101 1 Zn py
140 -0.422926 2 S py 177 -0.413573 3 S py
Vector 69 Occ=0.000000D+00 E= 2.741462D-01
MO Center= -1.2D-01, 1.6D-01, -7.8D-08, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.468389 2 S pz 181 1.361475 3 S pz
172 -1.095748 3 S pz 135 -1.082083 2 S pz
153 0.998250 2 S dxz 190 -0.871555 3 S dxz
17 -0.465383 1 Zn pz 178 -0.410779 3 S pz
29 0.407476 1 Zn pz 141 -0.384890 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.863893D-01
MO Center= -2.8D-01, 1.6D-01, 4.1D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.414520 1 Zn s 169 -8.566126 3 S s
132 -6.366183 2 S s 170 3.498867 3 S px
125 3.370402 2 S s 59 -2.740955 1 Zn dzz
57 -2.714856 1 Zn dyy 133 -2.485065 2 S px
24 1.933985 1 Zn px 124 -1.277226 2 S s
Vector 71 Occ=0.000000D+00 E= 3.012421D-01
MO Center= 2.3D-01, 1.6D-01, 4.9D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.085947 1 Zn px 132 7.385708 2 S s
162 -6.468652 3 S s 125 5.992934 2 S s
169 -4.528722 3 S s 7 -3.642374 1 Zn s
133 2.688981 2 S px 161 1.920663 3 S s
124 -1.554529 2 S s 188 1.532469 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682377D-01
MO Center= -1.0D-01, 1.6D-01, -8.5D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.691006 1 Zn dxy 180 -1.662613 3 S py
143 1.628981 2 S py 49 -1.254146 1 Zn dxy
152 1.017276 2 S dxy 189 0.916860 3 S dxy
31 0.575487 1 Zn dxy 134 -0.520935 2 S py
171 0.522229 3 S py 37 -0.340455 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778845D-01
MO Center= 1.9D-01, 1.6D-01, 7.7D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.672803 1 Zn dxz 181 -1.713898 3 S pz
144 1.533947 2 S pz 50 -1.294565 1 Zn dxz
190 1.021030 3 S dxz 153 0.903900 2 S dxz
32 0.597407 1 Zn dxz 172 0.553330 3 S pz
135 -0.465663 2 S pz 38 -0.346775 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.959487D-01
MO Center= 1.9D-02, 1.6D-01, 1.4D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.766973 1 Zn dxx 4 2.576389 1 Zn s
5 2.476643 1 Zn s 169 -2.001753 3 S s
59 1.792344 1 Zn dzz 57 1.779787 1 Zn dyy
132 -1.641615 2 S s 170 1.228073 3 S px
133 -1.070188 2 S px 162 -0.904155 3 S s
Vector 75 Occ=0.000000D+00 E= 5.003120D-01
MO Center= 1.5D-02, 1.6D-01, -2.7D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710196 1 Zn dyz 58 -1.551447 1 Zn dyz
34 -1.364283 1 Zn dyz 40 0.659580 1 Zn dyz
109 0.275778 1 Zn gxxyz 116 0.275294 1 Zn gyyyz
118 0.274977 1 Zn gyzzz 46 -0.218774 1 Zn dyz
94 0.025022 1 Zn gxxyz 103 0.025137 1 Zn gyzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032022 0.299270 0.000000 -0.001155 0.000010 0.000000
2 S -4.187677 0.316948 0.000000 -0.000022 -0.000002 -0.000000
3 S 4.165655 0.279878 0.000000 0.001177 -0.000009 -0.000000
atom: 3 xyz: 1(-) wall time: 72694.5 date: Thu Mar 31 01:17:08 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2575.577848745375
One electron energy = -4088.679082336883
Coulomb energy = 1374.229368673868
Exchange-Corr. energy = -122.282895774241
Nuclear repulsion energy = 261.154760691881
Numeric. integr. density = 60.999999955034
Total iterative time = 96.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.709831D-01
MO Center= -2.0D+00, 1.7D-01, 6.9D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714286 2 S s 123 -0.361383 2 S s
125 0.277045 2 S s 122 -0.220514 2 S s
30 0.136698 1 Zn dxx 121 0.102382 2 S s
154 0.063841 2 S dyy 33 -0.061309 1 Zn dyy
35 -0.061588 1 Zn dzz 139 0.056243 2 S px
Vector 21 Occ=1.000000D+00 E=-8.951942D-01
MO Center= 1.8D+00, 1.5D-01, 1.2D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.657531 3 S s 160 -0.340919 3 S s
162 0.296676 3 S s 159 -0.213866 3 S s
30 0.211270 1 Zn dxx 33 -0.102222 1 Zn dyy
124 -0.101884 2 S s 35 -0.098934 1 Zn dzz
158 0.098689 3 S s 188 0.069219 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.717477D-01
MO Center= 1.3D-02, 1.6D-01, -7.8D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631239 1 Zn dxz 50 0.221798 1 Zn dxz
141 -0.042666 2 S pz 178 0.034676 3 S pz
44 0.033414 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.709728D-01
MO Center= 6.2D-03, 1.6D-01, 9.1D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631222 1 Zn dxy 49 0.224414 1 Zn dxy
140 -0.047887 2 S py 43 0.033793 1 Zn dxy
177 0.025720 3 S py
Vector 24 Occ=1.000000D+00 E=-7.690374D-01
MO Center= 1.9D-02, 1.6D-01, -2.6D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884921 1 Zn dyy 35 -0.758209 1 Zn dzz
30 -0.120672 1 Zn dxx 51 0.111309 1 Zn dyy
53 -0.091188 1 Zn dzz 161 0.028535 3 S s
Vector 25 Occ=1.000000D+00 E=-7.689430D-01
MO Center= 1.7D-02, 1.6D-01, -1.1D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658875 1 Zn dyz 52 0.204342 1 Zn dyz
46 0.035383 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641933D-01
MO Center= 1.0D-01, 1.6D-01, 4.0D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872374 1 Zn dxx 35 -0.566088 1 Zn dzz
33 -0.338300 1 Zn dyy 161 -0.198872 3 S s
124 -0.123827 2 S s 48 0.103294 1 Zn dxx
160 0.097028 3 S s 53 -0.085210 1 Zn dzz
139 0.082685 2 S px 159 0.062726 3 S s
Vector 27 Occ=1.000000D+00 E=-5.843586D-01
MO Center= -1.2D+00, 1.6D-01, 8.8D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437659 2 S px 4 -0.337505 1 Zn s
136 0.217231 2 S px 125 -0.193353 2 S s
3 -0.164133 1 Zn s 35 0.162553 1 Zn dzz
33 0.153604 1 Zn dyy 129 -0.150945 2 S px
176 -0.145252 3 S px 162 -0.142763 3 S s
Vector 28 Occ=1.000000D+00 E=-5.618079D-01
MO Center= -2.1D+00, 1.7D-01, -1.3D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631347 2 S py 137 0.304823 2 S py
143 0.249362 2 S py 130 -0.207481 2 S py
31 0.194263 1 Zn dxy 127 -0.109015 2 S py
134 -0.076885 2 S py 152 0.056008 2 S dxy
16 0.036952 1 Zn py 19 0.033680 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.463999D-01
MO Center= -2.1D+00, 1.7D-01, 1.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620521 2 S pz 138 0.301342 2 S pz
144 0.259591 2 S pz 131 -0.204768 2 S pz
32 0.169136 1 Zn dxz 128 -0.107767 2 S pz
135 -0.079225 2 S pz 178 0.060936 3 S pz
153 0.053900 2 S dxz 181 0.043034 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.312440D-01
MO Center= 1.1D+00, 1.5D-01, -6.6D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.453982 3 S px 139 0.289007 2 S px
173 0.235022 3 S px 179 0.171594 3 S px
166 -0.161534 3 S px 162 0.143790 3 S s
4 0.142436 1 Zn s 136 0.141489 2 S px
161 0.132850 3 S s 15 -0.116143 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.901426D-01
MO Center= 2.0D+00, 1.5D-01, -5.9D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595410 3 S pz 175 0.291611 3 S pz
181 0.285405 3 S pz 32 -0.206227 1 Zn dxz
168 -0.198709 3 S pz 165 -0.104965 3 S pz
141 -0.083914 2 S pz 172 -0.079238 3 S pz
17 0.052047 1 Zn pz 190 -0.048634 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.928830D-01
MO Center= 2.0D+00, 1.5D-01, 1.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.555942 3 S py 180 0.330793 3 S py
174 0.268334 3 S py 167 -0.186979 3 S py
31 -0.179492 1 Zn dxy 164 -0.099166 3 S py
16 0.083675 1 Zn py 171 -0.083120 3 S py
19 0.073434 1 Zn py 140 -0.051255 2 S py
Vector 33 Occ=0.000000D+00 E=-2.622040D-01
MO Center= -5.9D-02, 1.6D-01, 6.2D-11, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.473794 1 Zn s 7 -0.322635 1 Zn s
139 0.323007 2 S px 176 -0.322305 3 S px
30 -0.279508 1 Zn dxx 124 0.228740 2 S s
142 0.227852 2 S px 179 -0.206700 3 S px
161 0.192978 3 S s 173 -0.157665 3 S px
Vector 34 Occ=0.000000D+00 E=-2.107284D-01
MO Center= -2.3D-02, 1.6D-01, 5.1D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.586765 1 Zn pz 17 0.392255 1 Zn pz
20 0.329415 1 Zn pz 178 -0.192621 3 S pz
141 -0.178362 2 S pz 144 -0.162520 2 S pz
181 -0.162607 3 S pz 153 0.160893 2 S dxz
190 -0.130804 3 S dxz 175 -0.091470 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.105094D-01
MO Center= 9.5D-03, 1.6D-01, -5.1D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.588405 1 Zn py 16 0.391314 1 Zn py
19 0.327736 1 Zn py 177 -0.222307 3 S py
180 -0.194265 3 S py 140 -0.177528 2 S py
152 0.169791 2 S dxy 143 -0.167423 2 S py
189 -0.113051 3 S dxy 174 -0.103747 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293240D-01
MO Center= -1.4D+00, 1.6D-01, -1.7D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.405919 2 S s 7 -1.091356 1 Zn s
8 0.799673 1 Zn s 4 0.600817 1 Zn s
133 0.414583 2 S px 169 0.376573 3 S s
142 0.348981 2 S px 5 0.253053 1 Zn s
24 0.228080 1 Zn px 124 -0.212378 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169787D-01
MO Center= 8.9D-01, 1.5D-01, -3.0D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545771 1 Zn px 169 0.501369 3 S s
8 0.404479 1 Zn s 162 -0.371530 3 S s
24 0.322242 1 Zn px 7 -0.273503 1 Zn s
161 -0.229970 3 S s 4 0.221934 1 Zn s
125 0.220215 2 S s 124 0.217739 2 S s
Vector 38 Occ=0.000000D+00 E=-9.026371D-02
MO Center= -8.2D-01, 1.6D-01, 4.7D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.784751 1 Zn py 134 0.515313 2 S py
25 -0.319549 1 Zn py 16 -0.188283 1 Zn py
152 -0.166037 2 S dxy 19 -0.155759 1 Zn py
171 0.150747 3 S py 140 -0.121423 2 S py
55 0.103092 1 Zn dxy 189 0.083605 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.970047D-02
MO Center= -6.2D-01, 1.6D-01, -2.9D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.803453 1 Zn pz 135 0.475448 2 S pz
26 -0.339244 1 Zn pz 17 -0.186505 1 Zn pz
172 0.186220 3 S pz 20 -0.154465 1 Zn pz
153 -0.150965 2 S dxz 141 -0.114760 2 S pz
190 0.098984 3 S dxz 178 -0.071500 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.242527D-02
MO Center= -1.3D+00, 1.6D-01, -3.7D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675992 2 S px 132 1.470300 2 S s
169 -1.362378 3 S s 24 1.174581 1 Zn px
7 0.577503 1 Zn s 8 -0.517491 1 Zn s
179 0.488403 3 S px 59 -0.403254 1 Zn dzz
170 -0.386192 3 S px 57 -0.345896 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.937543D-02
MO Center= 2.3D-01, 1.6D-01, -5.8D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.231505 2 S pz 172 -1.004685 3 S pz
144 -0.306841 2 S pz 181 0.283739 3 S pz
29 -0.267288 1 Zn pz 56 0.196830 1 Zn dxz
141 -0.149921 2 S pz 178 0.144171 3 S pz
153 -0.093958 2 S dxz 190 -0.087016 3 S dxz
Vector 42 Occ=0.000000D+00 E=-5.852683D-02
MO Center= 2.4D-01, 1.6D-01, 1.2D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.275114 2 S py 171 -0.936263 3 S py
28 -0.381506 1 Zn py 143 -0.302142 2 S py
180 0.296391 3 S py 55 0.202835 1 Zn dxy
140 -0.149015 2 S py 177 0.147760 3 S py
152 -0.103711 2 S dxy 137 -0.086864 2 S py
Vector 43 Occ=0.000000D+00 E=-5.648128D-02
MO Center= 1.5D+00, 1.5D-01, -6.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.286191 2 S s 169 -4.838552 3 S s
24 4.204712 1 Zn px 170 2.537883 3 S px
133 1.764354 2 S px 142 0.799340 2 S px
27 0.563501 1 Zn px 8 -0.398260 1 Zn s
15 0.369520 1 Zn px 7 0.318330 1 Zn s
Vector 44 Occ=0.000000D+00 E=-4.272906D-02
MO Center= -1.1D-01, 1.6D-01, 1.6D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663442 1 Zn dyz 155 0.364007 2 S dyz
192 0.204003 3 S dyz 52 -0.166636 1 Zn dyz
40 -0.145887 1 Zn dyz 34 -0.116086 1 Zn dyz
149 0.088324 2 S dyz 116 -0.053922 1 Zn gyyyz
118 -0.053968 1 Zn gyzzz 186 0.053906 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.219851D-02
MO Center= -1.3D-01, 1.6D-01, 6.0D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854110 1 Zn dyy 59 -0.798939 1 Zn dzz
132 -0.750877 2 S s 169 0.545610 3 S s
24 -0.490023 1 Zn px 133 -0.310993 2 S px
170 -0.257860 3 S px 156 -0.186601 2 S dzz
154 0.175574 2 S dyy 27 -0.102099 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475032D-02
MO Center= -6.2D-01, 1.6D-01, -2.3D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.401646 1 Zn s 8 -3.547527 1 Zn s
169 1.855740 3 S s 54 -1.607024 1 Zn dxx
59 -1.144346 1 Zn dzz 57 -1.120755 1 Zn dyy
133 -0.979109 2 S px 132 0.919790 2 S s
142 0.737213 2 S px 179 -0.725278 3 S px
Vector 47 Occ=0.000000D+00 E=-2.128766D-02
MO Center= 5.9D-01, 1.6D-01, -4.6D-08, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.408803 3 S s 27 2.332661 1 Zn px
132 2.129567 2 S s 7 -1.256657 1 Zn s
125 -1.037213 2 S s 162 0.705897 3 S s
170 -0.700082 3 S px 8 0.663848 1 Zn s
54 0.435085 1 Zn dxx 179 0.363911 3 S px
Vector 48 Occ=0.000000D+00 E=-2.002455D-02
MO Center= 2.4D-01, 1.6D-01, 2.8D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.964001 3 S pz 29 -1.631873 1 Zn pz
135 1.555939 2 S pz 181 -0.642118 3 S pz
26 -0.515426 1 Zn pz 144 -0.305064 2 S pz
56 0.204739 1 Zn dxz 153 -0.165389 2 S dxz
178 -0.126859 3 S pz 141 -0.096738 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.895103D-02
MO Center= 3.7D-01, 1.5D-01, -2.2D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.057153 3 S py 28 -1.612145 1 Zn py
134 1.448572 2 S py 180 -0.740448 3 S py
25 -0.502131 1 Zn py 55 0.275948 1 Zn dxy
143 -0.237453 2 S py 152 -0.184957 2 S dxy
177 -0.143099 3 S py 174 -0.092449 3 S py
Vector 50 Occ=0.000000D+00 E=-1.812094D-03
MO Center= 5.5D-02, 1.6D-01, 9.8D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.263548 1 Zn dxy 143 0.851107 2 S py
180 -0.805015 3 S py 134 -0.586244 2 S py
152 -0.482095 2 S dxy 189 -0.323685 3 S dxy
25 0.260137 1 Zn py 31 -0.196569 1 Zn dxy
28 0.173479 1 Zn py 146 -0.154866 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.491068D-03
MO Center= 3.9D-02, 1.6D-01, -9.6D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.270888 1 Zn dxz 144 0.847810 2 S pz
181 -0.822388 3 S pz 135 -0.490285 2 S pz
153 -0.458069 2 S dxz 190 -0.368194 3 S dxz
32 -0.195894 1 Zn dxz 147 -0.149745 2 S dxz
29 0.135552 1 Zn pz 26 0.133415 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.172001D-02
MO Center= -8.4D-02, 1.6D-01, 4.6D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.498406 1 Zn s 169 -9.964616 3 S s
132 -7.192979 2 S s 170 3.948388 3 S px
133 -3.798444 2 S px 8 -1.685502 1 Zn s
24 1.077730 1 Zn px 57 -1.006858 1 Zn dyy
59 -0.987655 1 Zn dzz 179 0.687657 3 S px
Vector 53 Occ=0.000000D+00 E= 3.577433D-02
MO Center= 3.0D-01, 1.6D-01, 2.0D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.300616 2 S s 24 5.129524 1 Zn px
7 -4.012475 1 Zn s 169 -3.900770 3 S s
142 1.883462 2 S px 179 1.705277 3 S px
27 1.455668 1 Zn px 125 1.118323 2 S s
170 -1.056562 3 S px 15 0.992891 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.672779D-02
MO Center= 1.9D-02, 1.5D-01, -2.0D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.681562 1 Zn py 16 -0.911115 1 Zn py
171 -0.760928 3 S py 19 -0.742550 1 Zn py
134 -0.668372 2 S py 28 -0.611625 1 Zn py
13 -0.304359 1 Zn py 88 0.278205 1 Zn fyzz
86 0.275563 1 Zn fyyy 81 0.235870 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.819337D-02
MO Center= 2.6D-02, 1.6D-01, 1.7D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.688154 1 Zn pz 17 -0.909742 1 Zn pz
172 -0.748520 3 S pz 20 -0.741387 1 Zn pz
135 -0.692433 2 S pz 29 -0.601110 1 Zn pz
14 -0.304194 1 Zn pz 89 0.278199 1 Zn fzzz
87 0.275625 1 Zn fyyz 82 0.235351 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.404248D-02
MO Center= -1.7D+00, 1.7D-01, 1.4D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.379708 1 Zn px 169 -14.445731 3 S s
132 14.321458 2 S s 133 5.596631 2 S px
170 4.310588 3 S px 7 2.248957 1 Zn s
162 -1.340732 3 S s 179 1.246375 3 S px
59 -1.021410 1 Zn dzz 57 -0.986673 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.855938D-02
MO Center= 1.8D+00, 1.5D-01, -5.5D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.959955 3 S s 24 6.727977 1 Zn px
132 5.638431 2 S s 170 3.882831 3 S px
7 -2.973991 1 Zn s 162 2.446522 3 S s
125 2.341135 2 S s 57 2.292963 1 Zn dyy
59 2.296643 1 Zn dzz 142 2.096174 2 S px
Vector 58 Occ=0.000000D+00 E= 1.340606D-01
MO Center= -1.6D+00, 1.7D-01, -1.7D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451585 2 S dyz 58 -0.494932 1 Zn dyz
192 -0.439439 3 S dyz 149 0.332719 2 S dyz
84 -0.126978 1 Zn fxyz 186 -0.093559 3 S dyz
52 0.039308 1 Zn dyz 40 0.036241 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.346674D-01
MO Center= -1.7D+00, 1.7D-01, 3.7D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744760 2 S dyy 156 -0.708193 2 S dzz
7 0.541347 1 Zn s 57 -0.418259 1 Zn dyy
142 -0.254040 2 S px 169 -0.245400 3 S s
162 -0.235965 3 S s 193 0.228381 3 S dzz
179 0.221012 3 S px 4 -0.202002 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587132D-01
MO Center= -1.8D+00, 1.6D-01, -5.4D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.759065 2 S py 134 -2.450857 2 S py
140 -0.816140 2 S py 180 -0.810686 3 S py
28 0.482570 1 Zn py 171 0.394218 3 S py
152 -0.389683 2 S dxy 177 0.332356 3 S py
49 0.148142 1 Zn dxy 25 0.133135 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.618521D-01
MO Center= -1.4D+00, 1.6D-01, 5.2D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.641912 2 S pz 135 -2.270515 2 S pz
181 -1.199743 3 S pz 141 -0.791823 2 S pz
172 0.757140 3 S pz 178 0.420763 3 S pz
29 0.356562 1 Zn pz 153 -0.331671 2 S dxz
50 0.149833 1 Zn dxz 138 -0.124855 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755120D-01
MO Center= -4.5D-01, 1.6D-01, 3.3D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.562985 1 Zn s 54 -7.936502 1 Zn dxx
57 -3.908151 1 Zn dyy 59 -3.892614 1 Zn dzz
142 3.716163 2 S px 179 -3.160056 3 S px
162 3.068829 3 S s 8 -3.040162 1 Zn s
125 2.582881 2 S s 132 2.437961 2 S s
Vector 63 Occ=0.000000D+00 E= 1.923662D-01
MO Center= 1.3D+00, 1.5D-01, -8.9D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.579521 3 S pz 172 2.412715 3 S pz
135 1.282999 2 S pz 144 -1.013022 2 S pz
29 -0.854352 1 Zn pz 178 0.730585 3 S pz
190 -0.632198 3 S dxz 153 0.592973 2 S dxz
141 0.275808 2 S pz 56 0.219418 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.987770D-01
MO Center= 1.6D+00, 1.5D-01, 5.5D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.733706 3 S py 171 -2.447362 3 S py
134 -0.937699 2 S py 177 -0.798017 3 S py
28 0.782030 1 Zn py 189 0.614201 3 S dxy
152 -0.588743 2 S dxy 143 0.576967 2 S py
55 -0.370155 1 Zn dxy 25 0.181833 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.235364D-01
MO Center= 1.7D+00, 1.5D-01, 4.3D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483440 3 S dyz 58 -0.667963 1 Zn dyz
155 0.409872 2 S dyz 186 0.328615 3 S dyz
149 0.101436 2 S dyz 84 0.093462 1 Zn fxyz
52 0.073369 1 Zn dyz 40 0.049738 1 Zn dyz
109 0.025998 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.275202D-01
MO Center= 1.8D+00, 1.5D-01, 5.9D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.254168 3 S s 24 -0.969545 1 Zn px
7 -0.939677 1 Zn s 193 -0.756151 3 S dzz
191 0.722404 3 S dyy 132 -0.670391 2 S s
59 0.564365 1 Zn dzz 179 -0.517490 3 S px
142 -0.316574 2 S px 156 -0.195597 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.403016D-01
MO Center= 4.4D-01, 1.6D-01, 1.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.565116 1 Zn px 169 -14.375915 3 S s
132 12.193628 2 S s 179 4.271438 3 S px
142 3.489504 2 S px 162 -1.849805 3 S s
27 1.680688 1 Zn px 170 1.589470 3 S px
133 1.285466 2 S px 54 1.024530 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.576752D-01
MO Center= -1.7D-01, 1.6D-01, -2.8D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.684318 2 S pz 181 1.443989 3 S pz
172 -1.254955 3 S pz 135 -1.246431 2 S pz
153 0.990654 2 S dxz 190 -0.763703 3 S dxz
56 0.493546 1 Zn dxz 17 -0.481411 1 Zn pz
29 0.474277 1 Zn pz 178 -0.455034 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.578244D-01
MO Center= -2.5D-01, 1.6D-01, 2.3D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.771692 2 S py 180 1.371174 3 S py
134 -1.262910 2 S py 171 -1.258876 3 S py
152 1.031773 2 S dxy 55 0.783658 1 Zn dxy
189 -0.677678 3 S dxy 177 -0.486403 3 S py
28 0.481745 1 Zn py 16 -0.466796 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.797086D-01
MO Center= -4.7D-01, 1.6D-01, -6.8D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.262964 1 Zn s 169 -9.779469 3 S s
24 4.884623 1 Zn px 125 4.896660 2 S s
170 3.953254 3 S px 132 -3.913039 2 S s
57 -2.594492 1 Zn dyy 59 -2.591207 1 Zn dzz
124 -1.661560 2 S s 133 -1.569518 2 S px
Vector 71 Occ=0.000000D+00 E= 3.029281D-01
MO Center= 4.9D-01, 1.6D-01, -9.7D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.492450 1 Zn px 132 9.129903 2 S s
7 -8.278199 1 Zn s 162 -6.237695 3 S s
125 5.078000 2 S s 133 3.230523 2 S px
169 -2.349633 3 S s 161 1.960958 3 S s
188 1.599792 3 S dxx 57 1.333335 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.680004D-01
MO Center= 3.5D-01, 1.6D-01, 8.8D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.691967 1 Zn dxz 181 -1.795472 3 S pz
144 1.513203 2 S pz 50 -1.233001 1 Zn dxz
190 1.082076 3 S dxz 153 0.836637 2 S dxz
172 0.602013 3 S pz 32 0.566300 1 Zn dxz
135 -0.451360 2 S pz 38 -0.335785 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.712196D-01
MO Center= 5.5D-01, 1.5D-01, -8.0D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.631121 1 Zn dxy 180 -1.814745 3 S py
143 1.431384 2 S py 49 -1.252709 1 Zn dxy
189 1.147250 3 S dxy 152 0.744204 2 S dxy
171 0.621129 3 S py 31 0.579244 1 Zn dxy
134 -0.409145 2 S py 37 -0.336796 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.907633D-01
MO Center= -1.5D-01, 1.6D-01, -3.1D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.514596 1 Zn dxx 4 2.575350 1 Zn s
5 2.420710 1 Zn s 169 -2.162245 3 S s
132 -1.792304 2 S s 57 1.681255 1 Zn dyy
59 1.658930 1 Zn dzz 133 -1.260209 2 S px
170 1.249621 3 S px 162 -0.997185 3 S s
Vector 75 Occ=0.000000D+00 E= 5.018831D-01
MO Center= 1.7D-02, 1.6D-01, -1.4D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709785 1 Zn dyz 58 -1.547610 1 Zn dyz
34 -1.363292 1 Zn dyz 40 0.659056 1 Zn dyz
109 0.275774 1 Zn gxxyz 116 0.275381 1 Zn gyyyz
118 0.275006 1 Zn gyzzz 46 -0.218608 1 Zn dyz
103 0.025128 1 Zn gyzzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.255224D-01
MO Center= 1.5D+00, 1.5D-01, -8.1D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.637937 3 S s 160 -0.328519 3 S s
162 0.276172 3 S s 30 0.227191 1 Zn dxx
159 -0.202791 3 S s 124 0.191784 2 S s
35 -0.106068 1 Zn dzz 33 -0.104971 1 Zn dyy
123 -0.100866 2 S s 125 0.098437 2 S s
Vector 21 Occ=1.000000D+00 E=-8.952945D-01
MO Center= -1.5D+00, 1.6D-01, -9.5D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632532 2 S s 123 -0.327107 2 S s
125 0.282141 2 S s 161 -0.251859 3 S s
122 -0.208718 2 S s 160 0.127195 3 S s
30 0.123882 1 Zn dxx 121 0.095970 2 S s
162 -0.089404 3 S s 159 0.079071 3 S s
Vector 22 Occ=1.000000D+00 E=-7.705181D-01
MO Center= 2.5D-02, 1.6D-01, 1.3D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631520 1 Zn dxy 49 0.226271 1 Zn dxy
177 0.043609 3 S py 43 0.033909 1 Zn dxy
140 -0.025688 2 S py
Vector 23 Occ=1.000000D+00 E=-7.685813D-01
MO Center= 1.6D-02, 1.6D-01, -1.7D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.869466 1 Zn dyy 35 -0.781748 1 Zn dzz
51 0.109473 1 Zn dyy 53 -0.095251 1 Zn dzz
30 -0.083130 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.685245D-01
MO Center= 1.7D-02, 1.6D-01, 3.4D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658607 1 Zn dyz 52 0.205650 1 Zn dyz
46 0.035548 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.666739D-01
MO Center= 1.7D-02, 1.6D-01, -1.2D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632776 1 Zn dxz 50 0.227015 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033557 3 S pz
141 -0.030390 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.622091D-01
MO Center= -7.9D-03, 1.6D-01, 7.3D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875442 1 Zn dxx 35 -0.534220 1 Zn dzz
33 -0.377955 1 Zn dyy 124 -0.176064 2 S s
161 -0.164286 3 S s 48 0.105457 1 Zn dxx
123 0.086109 2 S s 53 -0.082749 1 Zn dzz
160 0.078384 3 S s 176 -0.066004 3 S px
Vector 27 Occ=1.000000D+00 E=-5.740625D-01
MO Center= -3.0D-01, 1.6D-01, 2.3D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356771 1 Zn s 139 -0.321308 2 S px
176 0.262660 3 S px 3 0.176801 1 Zn s
125 0.170430 2 S s 136 -0.169705 2 S px
35 -0.159259 1 Zn dzz 162 0.157958 3 S s
33 -0.152046 1 Zn dyy 173 0.135604 3 S px
Vector 28 Occ=1.000000D+00 E=-5.297032D-01
MO Center= 2.6D-01, 1.6D-01, -3.5D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418070 3 S px 139 0.367003 2 S px
173 0.209104 3 S px 136 0.190685 2 S px
142 0.152976 2 S px 179 0.148902 3 S px
166 -0.144540 3 S px 162 0.130177 3 S s
15 -0.129487 1 Zn px 129 -0.129441 2 S px
Vector 29 Occ=1.000000D+00 E=-5.271432D-01
MO Center= 2.0D+00, 1.5D-01, 5.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616026 3 S py 174 0.296350 3 S py
180 0.262193 3 S py 167 -0.202982 3 S py
31 -0.188138 1 Zn dxy 164 -0.106804 3 S py
171 -0.079727 3 S py 189 -0.059066 3 S dxy
16 0.051729 1 Zn py 19 0.046576 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.671919D-01
MO Center= 5.1D-01, 1.6D-01, -1.1D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452564 3 S pz 141 0.337102 2 S pz
181 0.242346 3 S pz 175 0.218316 3 S pz
144 0.197566 2 S pz 138 0.164035 2 S pz
168 -0.150954 3 S pz 131 -0.113387 2 S pz
17 0.095975 1 Zn pz 20 0.085051 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.249093D-01
MO Center= -5.5D-01, 1.6D-01, -9.5D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.467167 2 S pz 178 -0.368628 3 S pz
32 0.257701 1 Zn dxz 144 0.256016 2 S pz
138 0.228195 2 S pz 181 -0.183397 3 S pz
175 -0.178704 3 S pz 131 -0.156535 2 S pz
168 0.122626 3 S pz 128 -0.083033 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.100979D-01
MO Center= -2.0D+00, 1.7D-01, 1.0D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563866 2 S py 143 0.334504 2 S py
137 0.274067 2 S py 130 -0.189699 2 S py
31 0.185660 1 Zn dxy 127 -0.100712 2 S py
134 -0.085167 2 S py 16 0.068874 1 Zn py
177 -0.067633 3 S py 19 0.060463 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.588584D-01
MO Center= -4.8D-02, 1.6D-01, 6.2D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.483997 1 Zn s 7 -0.366253 1 Zn s
139 0.326044 2 S px 176 -0.319889 3 S px
30 -0.291006 1 Zn dxx 142 0.240883 2 S px
124 0.214829 2 S s 179 -0.206362 3 S px
161 0.204052 3 S s 136 0.157876 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115237D-01
MO Center= -4.3D-02, 1.6D-01, -5.7D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587824 1 Zn py 16 0.397505 1 Zn py
19 0.332977 1 Zn py 140 -0.212627 2 S py
143 -0.206837 2 S py 177 -0.187688 3 S py
180 -0.164643 3 S py 189 -0.145966 3 S dxy
152 0.127060 2 S dxy 137 -0.099824 2 S py
Vector 35 Occ=0.000000D+00 E=-2.054585D-01
MO Center= -3.2D-02, 1.6D-01, 4.9D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.602021 1 Zn pz 17 0.392567 1 Zn pz
20 0.329164 1 Zn pz 144 -0.213004 2 S pz
141 -0.208958 2 S pz 178 -0.208529 3 S pz
181 -0.189480 3 S pz 153 0.134093 2 S dxz
190 -0.122855 3 S dxz 138 -0.098367 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264332D-01
MO Center= -8.7D-01, 1.6D-01, 3.2D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.104873 2 S s 7 -0.985191 1 Zn s
8 0.889969 1 Zn s 4 0.606991 1 Zn s
169 0.562269 3 S s 133 0.351932 2 S px
142 0.293416 2 S px 5 0.236797 1 Zn s
179 -0.236608 3 S px 170 -0.230773 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164206D-01
MO Center= 4.9D-01, 1.6D-01, 3.1D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572232 1 Zn px 169 0.567813 3 S s
162 -0.348251 3 S s 125 0.268887 2 S s
132 -0.260753 2 S s 8 0.245254 1 Zn s
161 -0.244152 3 S s 24 0.234460 1 Zn px
124 0.216701 2 S s 7 -0.208892 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.923305D-02
MO Center= -1.5D-01, 1.6D-01, 4.2D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.827746 1 Zn py 134 0.371194 2 S py
25 -0.302711 1 Zn py 171 0.253857 3 S py
16 -0.194405 1 Zn py 19 -0.160963 1 Zn py
189 0.122365 3 S dxy 152 -0.109178 2 S dxy
140 -0.102559 2 S py 177 -0.083833 3 S py
Vector 39 Occ=0.000000D+00 E=-8.854983D-02
MO Center= -4.4D-01, 1.6D-01, -6.4D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.840980 1 Zn pz 135 0.422551 2 S pz
26 -0.308581 1 Zn pz 17 -0.191460 1 Zn pz
172 0.186598 3 S pz 20 -0.158714 1 Zn pz
153 -0.118348 2 S dxz 141 -0.106266 2 S pz
190 0.096247 3 S dxz 178 -0.072302 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.147790D-02
MO Center= -9.7D-01, 1.6D-01, 8.4D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.591718 2 S px 132 0.964625 2 S s
169 -0.923894 3 S s 24 0.758363 1 Zn px
170 -0.606609 3 S px 179 0.444128 3 S px
7 0.408693 1 Zn s 8 -0.383868 1 Zn s
59 -0.373518 1 Zn dzz 57 -0.348647 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.815323D-02
MO Center= 4.8D-02, 1.6D-01, 4.4D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.217547 2 S py 171 -1.095082 3 S py
143 -0.374616 2 S py 180 0.281930 3 S py
55 0.201411 1 Zn dxy 140 -0.156788 2 S py
177 0.144333 3 S py 189 -0.102599 3 S dxy
137 -0.088091 2 S py 174 0.081716 3 S py
Vector 42 Occ=0.000000D+00 E=-5.610047D-02
MO Center= 9.5D-02, 1.6D-01, -1.8D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.301744 2 S pz 172 -1.038417 3 S pz
144 -0.397979 2 S pz 181 0.320255 3 S pz
29 -0.220316 1 Zn pz 56 0.187452 1 Zn dxz
141 -0.153001 2 S pz 178 0.140853 3 S pz
138 -0.088522 2 S pz 190 -0.083181 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.508914D-02
MO Center= 1.1D+00, 1.5D-01, 1.3D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.327144 2 S s 169 -5.213031 3 S s
24 4.409968 1 Zn px 170 2.498230 3 S px
133 2.103032 2 S px 142 0.641790 2 S px
27 0.504238 1 Zn px 179 0.425604 3 S px
15 0.364702 1 Zn px 59 0.211535 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.998540D-02
MO Center= 5.2D-02, 1.6D-01, -6.5D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.696624 1 Zn dyz 192 0.261688 3 S dyz
155 0.216099 2 S dyz 52 -0.164046 1 Zn dyz
40 -0.146216 1 Zn dyz 34 -0.121781 1 Zn dyz
186 0.066414 3 S dyz 149 0.054390 2 S dyz
116 -0.053948 1 Zn gyyyz 118 -0.053980 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.960463D-02
MO Center= 5.4D-02, 1.6D-01, -4.6D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.180455 2 S s 59 -0.981669 1 Zn dzz
7 0.901130 1 Zn s 24 0.707664 1 Zn px
8 -0.670193 1 Zn s 57 0.663282 1 Zn dyy
169 -0.622693 3 S s 170 0.524057 3 S px
54 -0.289733 1 Zn dxx 133 0.240371 2 S px
Vector 46 Occ=0.000000D+00 E=-3.315216D-02
MO Center= -3.8D-01, 1.6D-01, 7.3D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.132090 1 Zn s 8 -3.534306 1 Zn s
54 -1.616218 1 Zn dxx 132 1.599536 2 S s
169 1.418073 3 S s 57 -1.246381 1 Zn dyy
59 -0.918234 1 Zn dzz 142 0.797167 2 S px
179 -0.729408 3 S px 133 -0.565981 2 S px
Vector 47 Occ=0.000000D+00 E=-1.946211D-02
MO Center= 7.5D-02, 1.6D-01, -1.5D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.831705 3 S py 134 1.781887 2 S py
28 -1.643562 1 Zn py 25 -0.557768 1 Zn py
180 -0.497306 3 S py 143 -0.493448 2 S py
189 0.127309 3 S dxy 177 -0.117006 3 S py
152 -0.115464 2 S dxy 140 -0.113442 2 S py
Vector 48 Occ=0.000000D+00 E=-1.890088D-02
MO Center= 3.7D-01, 1.6D-01, -6.9D-08, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.371568 1 Zn px 169 -2.367795 3 S s
132 2.058115 2 S s 125 -0.984320 2 S s
162 0.777752 3 S s 170 -0.623060 3 S px
7 -0.517086 1 Zn s 133 -0.393946 2 S px
8 0.358574 1 Zn s 179 0.272963 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794996D-02
MO Center= 2.6D-01, 1.6D-01, 1.9D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.981159 3 S pz 135 1.691772 2 S pz
29 -1.635755 1 Zn pz 181 -0.618594 3 S pz
26 -0.557105 1 Zn pz 144 -0.437678 2 S pz
178 -0.122488 3 S pz 153 -0.120269 2 S dxz
190 0.107500 3 S dxz 141 -0.102629 2 S pz
Vector 50 Occ=0.000000D+00 E= 1.479340D-05
MO Center= 3.3D-02, 1.6D-01, 9.6D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.320429 1 Zn dxy 180 -0.873593 3 S py
143 0.854176 2 S py 189 -0.425756 3 S dxy
152 -0.368152 2 S dxy 171 0.345683 3 S py
134 -0.289796 2 S py 31 -0.202211 1 Zn dxy
183 -0.145386 3 S dxy 146 -0.129599 2 S dxy
Vector 51 Occ=0.000000D+00 E= 1.003615D-02
MO Center= 2.7D-02, 1.6D-01, -1.3D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.371320 1 Zn dxz 181 -0.896431 3 S pz
144 0.881180 2 S pz 153 -0.397356 2 S dxz
135 -0.379760 2 S pz 190 -0.364953 3 S dxz
172 0.252095 3 S pz 32 -0.195901 1 Zn dxz
147 -0.136432 2 S dxz 184 -0.131854 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.201992D-02
MO Center= -2.0D-01, 1.6D-01, 4.4D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.618588 1 Zn s 169 -9.391383 3 S s
132 -7.801643 2 S s 133 -3.976573 2 S px
170 3.807107 3 S px 8 -1.731603 1 Zn s
59 -1.020291 1 Zn dzz 57 -0.996808 1 Zn dyy
179 0.649282 3 S px 24 0.561943 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.912555D-02
MO Center= 3.4D-01, 1.6D-01, 2.3D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.100527 2 S s 24 5.921203 1 Zn px
169 -4.610724 3 S s 7 -3.297657 1 Zn s
142 1.919952 2 S px 179 1.806181 3 S px
27 1.493822 1 Zn px 125 1.047187 2 S s
162 -1.052269 3 S s 15 1.016191 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.637306D-02
MO Center= 5.0D-02, 1.5D-01, -2.0D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.683395 1 Zn py 16 -0.906236 1 Zn py
19 -0.738731 1 Zn py 134 -0.706215 2 S py
171 -0.704842 3 S py 28 -0.622724 1 Zn py
13 -0.303284 1 Zn py 88 0.276447 1 Zn fyzz
86 0.274318 1 Zn fyyy 81 0.233087 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.841535D-02
MO Center= 3.4D-02, 1.6D-01, 1.7D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.683948 1 Zn pz 17 -0.912494 1 Zn pz
20 -0.743857 1 Zn pz 172 -0.728369 3 S pz
135 -0.694162 2 S pz 29 -0.617741 1 Zn pz
14 -0.304927 1 Zn pz 89 0.277249 1 Zn fzzz
87 0.275117 1 Zn fyyz 82 0.235904 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.740262D-02
MO Center= -6.9D-01, 1.6D-01, 5.4D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.318303 1 Zn px 169 -16.008950 3 S s
132 14.444313 2 S s 133 5.391883 2 S px
170 5.307565 3 S px 7 2.466518 1 Zn s
18 -0.971016 1 Zn px 179 0.760166 3 S px
27 0.738923 1 Zn px 162 -0.738864 3 S s
Vector 57 Occ=0.000000D+00 E= 9.752024D-02
MO Center= 7.6D-01, 1.5D-01, 5.0D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.664024 1 Zn s 169 3.619049 3 S s
24 -3.197299 1 Zn px 170 -2.703738 3 S px
162 -2.633631 3 S s 125 -2.585553 2 S s
59 -2.542823 1 Zn dzz 57 -2.488870 1 Zn dyy
132 -2.444216 2 S s 142 -2.303090 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679127D-01
MO Center= 5.7D-01, 1.5D-01, -4.9D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.324380 3 S py 171 -1.901580 3 S py
143 -1.753288 2 S py 134 1.277583 2 S py
177 -0.711288 3 S py 140 0.593627 2 S py
189 0.248205 3 S dxy 49 -0.163901 1 Zn dxy
28 0.145531 1 Zn py 174 -0.111029 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747270D-01
MO Center= -7.7D-01, 1.6D-01, 7.9D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.420113 2 S pz 135 -1.950840 2 S pz
181 -1.645762 3 S pz 172 1.177513 3 S pz
141 -0.776024 2 S pz 178 0.550424 3 S pz
153 -0.230335 2 S dxz 29 0.178681 1 Zn pz
50 0.165578 1 Zn dxz 138 -0.115458 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761084D-01
MO Center= -1.6D-01, 1.6D-01, -7.6D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.786690 1 Zn s 54 -7.381860 1 Zn dxx
59 -3.590749 1 Zn dzz 57 -3.509842 1 Zn dyy
142 3.493041 2 S px 179 -3.073344 3 S px
8 -2.814712 1 Zn s 162 2.794324 3 S s
125 2.695184 2 S s 132 2.556336 2 S s
Vector 61 Occ=0.000000D+00 E= 1.773995D-01
MO Center= 7.9D-01, 1.5D-01, 8.1D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.289283 3 S dyz 155 -0.845383 2 S dyz
186 0.285323 3 S dyz 58 -0.207077 1 Zn dyz
149 -0.182659 2 S dyz 84 0.162138 1 Zn fxyz
52 0.027093 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.794745D-01
MO Center= 5.4D-01, 1.6D-01, -2.9D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.170457 1 Zn s 54 -3.035692 1 Zn dxx
57 -1.864772 1 Zn dyy 59 -1.687084 1 Zn dzz
142 1.363377 2 S px 8 -1.244789 1 Zn s
162 0.964331 3 S s 125 0.954809 2 S s
179 -0.841314 3 S px 3 -0.699834 1 Zn s
Vector 63 Occ=0.000000D+00 E= 1.932381D-01
MO Center= -5.8D-01, 1.6D-01, 1.1D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.283799 2 S py 134 2.211185 2 S py
171 1.775987 3 S py 180 -1.627375 3 S py
28 -0.916252 1 Zn py 140 0.667237 2 S py
152 0.613738 2 S dxy 189 -0.596130 3 S dxy
177 0.449802 3 S py 25 -0.230959 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.023838D-01
MO Center= 7.2D-01, 1.5D-01, -6.1D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.394498 3 S pz 172 2.297740 3 S pz
135 1.715165 2 S pz 144 -1.614495 2 S pz
29 -0.911878 1 Zn pz 178 0.694033 3 S pz
190 -0.580714 3 S dxz 153 0.552340 2 S dxz
141 0.463300 2 S pz 26 -0.231629 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262919D-01
MO Center= -8.5D-01, 1.6D-01, -2.4D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.291826 2 S dyz 192 0.835038 3 S dyz
58 -0.726507 1 Zn dyz 149 0.289383 2 S dyz
186 0.191522 3 S dyz 52 0.072694 1 Zn dyz
40 0.052899 1 Zn dyz 84 -0.030920 1 Zn fxyz
109 0.027815 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271424D-01
MO Center= -8.2D-01, 1.6D-01, 3.3D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.159929 3 S s 7 -0.862180 1 Zn s
24 -0.807342 1 Zn px 156 0.645110 2 S dzz
154 -0.637865 2 S dyy 57 0.520704 1 Zn dyy
132 -0.485073 2 S s 179 -0.454377 3 S px
191 -0.422398 3 S dyy 193 0.410630 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.411806D-01
MO Center= 4.5D-01, 1.6D-01, -3.3D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.540177 1 Zn px 169 -14.261517 3 S s
132 12.239056 2 S s 179 4.251094 3 S px
142 3.503814 2 S px 162 -1.765552 3 S s
27 1.676518 1 Zn px 170 1.548209 3 S px
133 1.315305 2 S px 125 1.010484 2 S s
Vector 68 Occ=0.000000D+00 E= 2.625573D-01
MO Center= 5.4D-02, 1.6D-01, 3.5D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.593560 3 S py 143 1.429149 2 S py
171 -1.220733 3 S py 134 -1.149869 2 S py
189 -0.935480 3 S dxy 152 0.882787 2 S dxy
16 -0.480301 1 Zn py 28 0.448167 1 Zn py
140 -0.420183 2 S py 177 -0.411926 3 S py
Vector 69 Occ=0.000000D+00 E= 2.749224D-01
MO Center= -1.3D-01, 1.6D-01, -8.4D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469700 2 S pz 181 1.357363 3 S pz
172 -1.096264 3 S pz 135 -1.080822 2 S pz
153 1.002918 2 S dxz 190 -0.870707 3 S dxz
17 -0.469782 1 Zn pz 178 -0.409454 3 S pz
29 0.406333 1 Zn pz 141 -0.383024 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.865903D-01
MO Center= -3.0D-01, 1.6D-01, 4.6D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.498676 1 Zn s 169 -8.697914 3 S s
132 -6.302443 2 S s 170 3.552189 3 S px
125 3.449090 2 S s 59 -2.744796 1 Zn dzz
57 -2.719205 1 Zn dyy 133 -2.449236 2 S px
24 2.074539 1 Zn px 124 -1.298021 2 S s
Vector 71 Occ=0.000000D+00 E= 3.019904D-01
MO Center= 2.3D-01, 1.6D-01, 5.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.348457 1 Zn px 132 7.698920 2 S s
162 -6.498169 3 S s 125 5.983590 2 S s
169 -4.737310 3 S s 7 -3.876712 1 Zn s
133 2.763262 2 S px 161 1.934511 3 S s
124 -1.543694 2 S s 188 1.540329 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.681783D-01
MO Center= -9.6D-02, 1.6D-01, -8.9D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.707825 1 Zn dxy 180 -1.682295 3 S py
143 1.627283 2 S py 49 -1.259471 1 Zn dxy
152 1.013637 2 S dxy 189 0.915376 3 S dxy
31 0.579103 1 Zn dxy 171 0.530737 3 S py
134 -0.518129 2 S py 37 -0.341297 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778559D-01
MO Center= 1.9D-01, 1.6D-01, 8.1D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.688075 1 Zn dxz 181 -1.734072 3 S pz
144 1.531170 2 S pz 50 -1.299471 1 Zn dxz
190 1.019518 3 S dxz 153 0.899657 2 S dxz
32 0.600976 1 Zn dxz 172 0.562540 3 S pz
135 -0.462239 2 S pz 38 -0.347355 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.972931D-01
MO Center= 1.6D-02, 1.6D-01, 1.6D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.797120 1 Zn dxx 4 2.613262 1 Zn s
5 2.512793 1 Zn s 169 -2.072735 3 S s
59 1.819428 1 Zn dzz 57 1.806706 1 Zn dyy
132 -1.640372 2 S s 170 1.253744 3 S px
133 -1.070152 2 S px 162 -0.906734 3 S s
Vector 75 Occ=0.000000D+00 E= 5.001497D-01
MO Center= 1.6D-02, 1.6D-01, -2.8D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710143 1 Zn dyz 58 -1.550657 1 Zn dyz
34 -1.364303 1 Zn dyz 40 0.659621 1 Zn dyz
109 0.275816 1 Zn gxxyz 116 0.275318 1 Zn gyyyz
118 0.274997 1 Zn gyzzz 46 -0.218789 1 Zn dyz
103 0.025143 1 Zn gyzzz 94 0.025015 1 Zn gxxyz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032022 0.299270 0.000000 0.001176 -0.000000 0.000000
2 S -4.187677 0.316948 0.000000 0.000023 -0.000002 -0.000000
3 S 4.145655 0.279878 0.000000 -0.001199 0.000002 0.000000
atom: 3 xyz: 2(+) wall time: 72833.5 date: Thu Mar 31 01:19:27 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2575.577854461110
One electron energy = -4088.050460026993
Coulomb energy = 1373.918491970994
Exchange-Corr. energy = -122.281997310532
Nuclear repulsion energy = 260.836110905422
Numeric. integr. density = 60.999999956549
Total iterative time = 96.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.707622D-01
MO Center= -2.0D+00, 1.7D-01, 2.3D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714334 2 S s 123 -0.361418 2 S s
125 0.277057 2 S s 122 -0.220540 2 S s
30 0.136458 1 Zn dxx 121 0.102394 2 S s
154 0.063870 2 S dyy 33 -0.061176 1 Zn dyy
35 -0.061464 1 Zn dzz 139 0.056240 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947325D-01
MO Center= 1.8D+00, 1.5D-01, -6.2D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658242 3 S s 160 -0.341206 3 S s
162 0.296664 3 S s 159 -0.214084 3 S s
30 0.209504 1 Zn dxx 33 -0.101383 1 Zn dyy
124 -0.100794 2 S s 158 0.098786 3 S s
35 -0.098111 1 Zn dzz 188 0.069261 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715689D-01
MO Center= 1.2D-02, 1.6D-01, 2.8D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631395 1 Zn dxz 50 0.221753 1 Zn dxz
141 -0.042661 2 S pz 178 0.034304 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708271D-01
MO Center= 6.0D-03, 1.6D-01, -3.5D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631367 1 Zn dxy 49 0.224349 1 Zn dxy
140 -0.047888 2 S py 43 0.033789 1 Zn dxy
177 0.025419 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689527D-01
MO Center= 1.9D-02, 1.6D-01, 8.0D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884767 1 Zn dyy 35 -0.758512 1 Zn dzz
30 -0.120249 1 Zn dxx 51 0.111257 1 Zn dyy
53 -0.091264 1 Zn dzz 161 0.028220 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688592D-01
MO Center= 1.7D-02, 1.6D-01, -9.4D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658898 1 Zn dyz 52 0.204351 1 Zn dyz
46 0.035394 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641189D-01
MO Center= 1.0D-01, 1.6D-01, -3.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872943 1 Zn dxx 35 -0.565866 1 Zn dzz
33 -0.339033 1 Zn dyy 161 -0.197465 3 S s
124 -0.124021 2 S s 48 0.103821 1 Zn dxx
160 0.096380 3 S s 53 -0.084960 1 Zn dzz
139 0.082633 2 S px 159 0.062277 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842201D-01
MO Center= -1.2D+00, 1.6D-01, -8.3D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437626 2 S px 4 -0.337299 1 Zn s
136 0.217250 2 S px 125 -0.193382 2 S s
3 -0.164023 1 Zn s 35 0.162350 1 Zn dzz
33 0.153422 1 Zn dyy 129 -0.150956 2 S px
176 -0.144987 3 S px 162 -0.141906 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616314D-01
MO Center= -2.1D+00, 1.7D-01, 1.3D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631318 2 S py 137 0.304802 2 S py
143 0.249462 2 S py 130 -0.207473 2 S py
31 0.194438 1 Zn dxy 127 -0.109011 2 S py
134 -0.076908 2 S py 152 0.056020 2 S dxy
16 0.036987 1 Zn py 19 0.033704 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461428D-01
MO Center= -2.1D+00, 1.7D-01, -3.5D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620487 2 S pz 138 0.301327 2 S pz
144 0.259748 2 S pz 131 -0.204761 2 S pz
32 0.169481 1 Zn dxz 128 -0.107765 2 S pz
135 -0.079258 2 S pz 178 0.060612 3 S pz
153 0.053909 2 S dxz 181 0.042911 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.310072D-01
MO Center= 1.1D+00, 1.6D-01, 9.2D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454194 3 S px 139 0.288776 2 S px
173 0.234932 3 S px 179 0.171726 3 S px
166 -0.161502 3 S px 162 0.143719 3 S s
4 0.141952 1 Zn s 136 0.141270 2 S px
161 0.132472 3 S s 15 -0.116265 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900595D-01
MO Center= 2.0D+00, 1.5D-01, 2.8D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595674 3 S pz 175 0.291746 3 S pz
181 0.285726 3 S pz 32 -0.204534 1 Zn dxz
168 -0.198787 3 S pz 165 -0.105006 3 S pz
141 -0.083467 2 S pz 172 -0.079317 3 S pz
17 0.051718 1 Zn pz 190 -0.048459 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926717D-01
MO Center= 2.0D+00, 1.5D-01, -4.5D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556175 3 S py 180 0.331250 3 S py
174 0.268437 3 S py 167 -0.187040 3 S py
31 -0.178035 1 Zn dxy 164 -0.099200 3 S py
16 0.083322 1 Zn py 171 -0.083181 3 S py
19 0.073103 1 Zn py 140 -0.050933 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626868D-01
MO Center= -5.3D-02, 1.6D-01, 1.2D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474380 1 Zn s 139 0.322888 2 S px
176 -0.322954 3 S px 7 -0.320208 1 Zn s
30 -0.279273 1 Zn dxx 124 0.227861 2 S s
142 0.227213 2 S px 179 -0.207340 3 S px
161 0.192316 3 S s 173 -0.157981 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108386D-01
MO Center= -2.3D-02, 1.6D-01, -1.9D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585964 1 Zn pz 17 0.392208 1 Zn pz
20 0.329389 1 Zn pz 178 -0.191854 3 S pz
141 -0.178360 2 S pz 144 -0.162258 2 S pz
181 -0.161563 3 S pz 153 0.160592 2 S dxz
190 -0.130422 3 S dxz 175 -0.091173 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106426D-01
MO Center= 9.7D-03, 1.6D-01, 1.9D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587531 1 Zn py 16 0.391331 1 Zn py
19 0.327767 1 Zn py 177 -0.221580 3 S py
180 -0.193291 3 S py 140 -0.177506 2 S py
152 0.169512 2 S dxy 143 -0.167135 2 S py
189 -0.112680 3 S dxy 174 -0.103470 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293530D-01
MO Center= -1.4D+00, 1.6D-01, 1.6D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.397077 2 S s 7 -1.084443 1 Zn s
8 0.799349 1 Zn s 4 0.599569 1 Zn s
133 0.411340 2 S px 169 0.379516 3 S s
142 0.347175 2 S px 5 0.252423 1 Zn s
24 0.220514 1 Zn px 124 -0.213027 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169990D-01
MO Center= 9.0D-01, 1.6D-01, 5.3D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545857 1 Zn px 169 0.500342 3 S s
8 0.405120 1 Zn s 162 -0.370356 3 S s
24 0.323467 1 Zn px 7 -0.274825 1 Zn s
161 -0.230315 3 S s 4 0.222505 1 Zn s
125 0.221922 2 S s 124 0.217314 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021299D-02
MO Center= -8.2D-01, 1.6D-01, -1.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785672 1 Zn py 134 0.514801 2 S py
25 -0.319651 1 Zn py 16 -0.188256 1 Zn py
152 -0.165956 2 S dxy 19 -0.155735 1 Zn py
171 0.150325 3 S py 140 -0.121316 2 S py
55 0.103018 1 Zn dxy 189 0.083253 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.964883D-02
MO Center= -6.2D-01, 1.6D-01, 6.2D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804443 1 Zn pz 135 0.474763 2 S pz
26 -0.339391 1 Zn pz 17 -0.186463 1 Zn pz
172 0.186006 3 S pz 20 -0.154431 1 Zn pz
153 -0.150857 2 S dxz 141 -0.114618 2 S pz
190 0.098624 3 S dxz 178 -0.071519 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240604D-02
MO Center= -1.3D+00, 1.7D-01, 1.3D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675417 2 S px 132 1.466748 2 S s
169 -1.353981 3 S s 24 1.169249 1 Zn px
7 0.568169 1 Zn s 8 -0.513917 1 Zn s
179 0.488325 3 S px 59 -0.402618 1 Zn dzz
170 -0.389133 3 S px 57 -0.345350 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935327D-02
MO Center= 2.4D-01, 1.6D-01, 2.3D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230789 2 S pz 172 -1.006055 3 S pz
144 -0.307678 2 S pz 181 0.285510 3 S pz
29 -0.266718 1 Zn pz 56 0.194689 1 Zn dxz
141 -0.149991 2 S pz 178 0.144387 3 S pz
153 -0.093363 2 S dxz 138 -0.086215 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849808D-02
MO Center= 2.5D-01, 1.5D-01, -4.6D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274754 2 S py 171 -0.937226 3 S py
28 -0.381291 1 Zn py 143 -0.302922 2 S py
180 0.298234 3 S py 55 0.200601 1 Zn dxy
140 -0.149084 2 S py 177 0.147954 3 S py
152 -0.103146 2 S dxy 137 -0.086894 2 S py
Vector 43 Occ=0.000000D+00 E=-5.648173D-02
MO Center= 1.5D+00, 1.6D-01, 2.1D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.285700 2 S s 169 -4.806136 3 S s
24 4.199028 1 Zn px 170 2.531243 3 S px
133 1.767337 2 S px 142 0.798797 2 S px
27 0.557922 1 Zn px 8 -0.395887 1 Zn s
15 0.370635 1 Zn px 125 0.304882 2 S s
Vector 44 Occ=0.000000D+00 E=-4.261282D-02
MO Center= -1.1D-01, 1.6D-01, 2.3D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663974 1 Zn dyz 155 0.363857 2 S dyz
192 0.203384 3 S dyz 52 -0.166801 1 Zn dyz
40 -0.145953 1 Zn dyz 34 -0.115980 1 Zn dyz
149 0.088283 2 S dyz 116 -0.053950 1 Zn gyyyz
118 -0.053995 1 Zn gyzzz 186 0.053664 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208624D-02
MO Center= -1.3D-01, 1.6D-01, -2.1D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854501 1 Zn dyy 59 -0.799161 1 Zn dzz
132 -0.747030 2 S s 169 0.538600 3 S s
24 -0.485545 1 Zn px 133 -0.310243 2 S px
170 -0.255566 3 S px 156 -0.186582 2 S dzz
154 0.175448 2 S dyy 27 -0.101567 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475239D-02
MO Center= -6.3D-01, 1.5D-01, 7.2D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.404983 1 Zn s 8 -3.547520 1 Zn s
169 1.850059 3 S s 54 -1.608634 1 Zn dxx
59 -1.144654 1 Zn dzz 57 -1.120942 1 Zn dyy
133 -0.976650 2 S px 132 0.921616 2 S s
142 0.735515 2 S px 179 -0.724352 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138410D-02
MO Center= 6.0D-01, 1.5D-01, 1.6D-07, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.399469 3 S s 27 2.327275 1 Zn px
132 2.111743 2 S s 7 -1.262872 1 Zn s
125 -1.038107 2 S s 162 0.716178 3 S s
170 -0.687719 3 S px 8 0.669393 1 Zn s
54 0.434852 1 Zn dxx 179 0.356067 3 S px
Vector 48 Occ=0.000000D+00 E=-2.002083D-02
MO Center= 2.4D-01, 1.6D-01, -1.0D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961576 3 S pz 29 -1.630317 1 Zn pz
135 1.557498 2 S pz 181 -0.642125 3 S pz
26 -0.515216 1 Zn pz 144 -0.305368 2 S pz
56 0.206268 1 Zn dxz 153 -0.165802 2 S dxz
178 -0.126843 3 S pz 141 -0.096670 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894560D-02
MO Center= 3.7D-01, 1.7D-01, 8.0D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054804 3 S py 28 -1.610317 1 Zn py
134 1.449424 2 S py 180 -0.740939 3 S py
25 -0.501755 1 Zn py 55 0.278773 1 Zn dxy
143 -0.237058 2 S py 152 -0.185686 2 S dxy
177 -0.143149 3 S py 174 -0.092521 3 S py
Vector 50 Occ=0.000000D+00 E=-1.938001D-03
MO Center= 6.0D-02, 1.5D-01, -3.6D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.260130 1 Zn dxy 143 0.850142 2 S py
180 -0.797010 3 S py 134 -0.586549 2 S py
152 -0.481039 2 S dxy 189 -0.323842 3 S dxy
25 0.260681 1 Zn py 31 -0.196410 1 Zn dxy
28 0.175622 1 Zn py 146 -0.154588 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.618760D-03
MO Center= 4.3D-02, 1.6D-01, 3.6D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267824 1 Zn dxz 144 0.846790 2 S pz
181 -0.814892 3 S pz 135 -0.490014 2 S pz
153 -0.457012 2 S dxz 190 -0.368504 3 S dxz
32 -0.195705 1 Zn dxz 147 -0.149475 2 S dxz
29 0.136803 1 Zn pz 26 0.134045 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163671D-02
MO Center= -8.6D-02, 1.5D-01, -2.2D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.408790 1 Zn s 169 -9.895265 3 S s
132 -7.167375 2 S s 170 3.924043 3 S px
133 -3.794762 2 S px 8 -1.682915 1 Zn s
24 1.069006 1 Zn px 57 -1.007514 1 Zn dyy
59 -0.988053 1 Zn dzz 179 0.687481 3 S px
Vector 53 Occ=0.000000D+00 E= 3.517567D-02
MO Center= 3.1D-01, 1.6D-01, -6.8D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.330649 2 S s 24 5.118329 1 Zn px
7 -4.064624 1 Zn s 169 -3.871639 3 S s
142 1.872176 2 S px 179 1.699275 3 S px
27 1.463162 1 Zn px 125 1.094992 2 S s
170 -1.065637 3 S px 15 0.987807 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674767D-02
MO Center= 1.6D-02, 1.7D-01, 7.1D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.678012 1 Zn py 16 -0.911354 1 Zn py
171 -0.754053 3 S py 19 -0.742703 1 Zn py
134 -0.665447 2 S py 28 -0.614380 1 Zn py
13 -0.304380 1 Zn py 88 0.278229 1 Zn fyzz
86 0.275593 1 Zn fyyy 81 0.236047 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.821337D-02
MO Center= 2.4D-02, 1.6D-01, -6.1D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684493 1 Zn pz 17 -0.910111 1 Zn pz
20 -0.741636 1 Zn pz 172 -0.741746 3 S pz
135 -0.689471 2 S pz 29 -0.603866 1 Zn pz
14 -0.304253 1 Zn pz 89 0.278256 1 Zn fzzz
87 0.275688 1 Zn fyyz 82 0.235576 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.411846D-02
MO Center= -1.7D+00, 1.7D-01, -3.6D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.284098 1 Zn px 132 14.272576 2 S s
169 -14.285156 3 S s 133 5.593691 2 S px
170 4.268912 3 S px 7 2.173936 1 Zn s
162 -1.328247 3 S s 179 1.243069 3 S px
59 -1.035712 1 Zn dzz 57 -1.000742 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864054D-02
MO Center= 1.8D+00, 1.6D-01, 3.6D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.977606 3 S s 24 6.790110 1 Zn px
132 5.716088 2 S s 170 3.890098 3 S px
7 -2.997955 1 Zn s 162 2.446397 3 S s
125 2.350188 2 S s 57 2.280606 1 Zn dyy
59 2.284224 1 Zn dzz 142 2.104148 2 S px
Vector 58 Occ=0.000000D+00 E= 1.343051D-01
MO Center= -1.6D+00, 1.7D-01, -2.1D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451749 2 S dyz 58 -0.495781 1 Zn dyz
192 -0.439061 3 S dyz 149 0.332727 2 S dyz
84 -0.126815 1 Zn fxyz 186 -0.093464 3 S dyz
52 0.039702 1 Zn dyz 40 0.036346 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.349115D-01
MO Center= -1.7D+00, 1.7D-01, -1.3D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744897 2 S dyy 156 -0.708234 2 S dzz
7 0.539595 1 Zn s 57 -0.417985 1 Zn dyy
142 -0.255077 2 S px 169 -0.244027 3 S s
162 -0.234510 3 S s 193 0.228113 3 S dzz
179 0.220584 3 S px 4 -0.201176 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587709D-01
MO Center= -1.8D+00, 1.7D-01, 2.1D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758379 2 S py 134 -2.449911 2 S py
140 -0.815875 2 S py 180 -0.811565 3 S py
28 0.482545 1 Zn py 171 0.394863 3 S py
152 -0.391126 2 S dxy 177 0.332610 3 S py
49 0.147861 1 Zn dxy 25 0.132343 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619216D-01
MO Center= -1.4D+00, 1.6D-01, -2.0D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.640735 2 S pz 135 -2.268809 2 S pz
181 -1.201887 3 S pz 141 -0.791447 2 S pz
172 0.758821 3 S pz 178 0.421401 3 S pz
29 0.356204 1 Zn pz 153 -0.332907 2 S dxz
50 0.149472 1 Zn dxz 138 -0.124689 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755338D-01
MO Center= -4.4D-01, 1.6D-01, -1.3D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.616300 1 Zn s 54 -7.933544 1 Zn dxx
57 -3.917793 1 Zn dyy 59 -3.902289 1 Zn dzz
142 3.704533 2 S px 179 -3.157517 3 S px
8 -3.042825 1 Zn s 162 3.045995 3 S s
125 2.575263 2 S s 132 2.390070 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924502D-01
MO Center= 1.3D+00, 1.6D-01, 3.3D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575717 3 S pz 172 2.408908 3 S pz
135 1.282721 2 S pz 144 -1.012156 2 S pz
29 -0.852381 1 Zn pz 178 0.729905 3 S pz
190 -0.634399 3 S dxz 153 0.593820 2 S dxz
141 0.275549 2 S pz 56 0.219152 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988961D-01
MO Center= 1.6D+00, 1.5D-01, -2.0D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730390 3 S py 171 -2.443701 3 S py
134 -0.936059 2 S py 177 -0.797580 3 S py
28 0.779751 1 Zn py 189 0.616293 3 S dxy
152 -0.589593 2 S dxy 143 0.574209 2 S py
55 -0.370784 1 Zn dxy 25 0.183146 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234238D-01
MO Center= 1.7D+00, 1.5D-01, 2.5D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483527 3 S dyz 58 -0.664750 1 Zn dyz
155 0.409482 2 S dyz 186 0.328663 3 S dyz
149 0.101297 2 S dyz 84 0.092700 1 Zn fxyz
52 0.071553 1 Zn dyz 40 0.049252 1 Zn dyz
109 0.025739 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274170D-01
MO Center= 1.8D+00, 1.5D-01, 1.8D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.219934 3 S s 7 -0.938096 1 Zn s
24 -0.936464 1 Zn px 193 -0.755678 3 S dzz
191 0.723192 3 S dyy 132 -0.642993 2 S s
59 0.564513 1 Zn dzz 179 -0.508700 3 S px
142 -0.309189 2 S px 156 -0.195885 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400805D-01
MO Center= 4.3D-01, 1.5D-01, -3.8D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.585559 1 Zn px 169 -14.290267 3 S s
132 12.263219 2 S s 179 4.266796 3 S px
142 3.502007 2 S px 162 -1.851548 3 S s
27 1.677782 1 Zn px 170 1.573771 3 S px
133 1.307615 2 S px 54 0.998405 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.573093D-01
MO Center= -1.7D-01, 1.6D-01, 1.0D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683654 2 S pz 181 1.448485 3 S pz
172 -1.256084 3 S pz 135 -1.247736 2 S pz
153 0.987872 2 S dxz 190 -0.764132 3 S dxz
56 0.484314 1 Zn dxz 17 -0.479524 1 Zn pz
29 0.475246 1 Zn pz 178 -0.455947 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574881D-01
MO Center= -2.5D-01, 1.6D-01, -8.2D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770815 2 S py 180 1.376523 3 S py
134 -1.264170 2 S py 171 -1.260532 3 S py
152 1.029238 2 S dxy 55 0.774967 1 Zn dxy
189 -0.677808 3 S dxy 177 -0.487537 3 S py
28 0.482718 1 Zn py 16 -0.465239 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796609D-01
MO Center= -4.6D-01, 1.6D-01, 2.4D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.194639 1 Zn s 169 -9.693095 3 S s
125 4.892771 2 S s 24 4.835518 1 Zn px
132 -3.933033 2 S s 170 3.928613 3 S px
57 -2.593083 1 Zn dyy 59 -2.589685 1 Zn dzz
124 -1.660723 2 S s 133 -1.575456 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025108D-01
MO Center= 5.0D-01, 1.5D-01, 1.0D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.358700 1 Zn px 132 9.020510 2 S s
7 -8.268253 1 Zn s 162 -6.233260 3 S s
125 5.059532 2 S s 133 3.212124 2 S px
169 -2.206199 3 S s 161 1.958816 3 S s
188 1.600175 3 S dxx 57 1.314575 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679680D-01
MO Center= 3.5D-01, 1.6D-01, -3.2D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684693 1 Zn dxz 181 -1.785087 3 S pz
144 1.515281 2 S pz 50 -1.230353 1 Zn dxz
190 1.082469 3 S dxz 153 0.839329 2 S dxz
172 0.597083 3 S pz 32 0.564340 1 Zn dxz
135 -0.453534 2 S pz 38 -0.335478 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711901D-01
MO Center= 5.5D-01, 1.6D-01, 2.9D-07, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624375 1 Zn dxy 180 -1.804562 3 S py
143 1.433399 2 S py 49 -1.250190 1 Zn dxy
189 1.148051 3 S dxy 152 0.746672 2 S dxy
171 0.616056 3 S py 31 0.577295 1 Zn dxy
134 -0.411461 2 S py 37 -0.336569 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.901031D-01
MO Center= -1.5D-01, 1.6D-01, 1.0D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.504288 1 Zn dxx 4 2.559418 1 Zn s
5 2.405531 1 Zn s 169 -2.128547 3 S s
132 -1.789332 2 S s 57 1.670687 1 Zn dyy
59 1.648576 1 Zn dzz 133 -1.258470 2 S px
170 1.237430 3 S px 162 -0.999076 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019505D-01
MO Center= 1.6D-02, 1.6D-01, 7.7D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709837 1 Zn dyz 58 -1.548062 1 Zn dyz
34 -1.363296 1 Zn dyz 40 0.659052 1 Zn dyz
109 0.275762 1 Zn gxxyz 116 0.275374 1 Zn gyyyz
118 0.275002 1 Zn gyzzz 46 -0.218605 1 Zn dyz
103 0.025126 1 Zn gyzzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.250212D-01
MO Center= 1.5D+00, 1.6D-01, 2.0D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638153 3 S s 160 -0.328553 3 S s
162 0.275965 3 S s 30 0.225917 1 Zn dxx
159 -0.202844 3 S s 124 0.192839 2 S s
35 -0.105461 1 Zn dzz 33 -0.104387 1 Zn dyy
123 -0.101405 2 S s 125 0.098793 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951753D-01
MO Center= -1.5D+00, 1.7D-01, 2.6D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632121 2 S s 123 -0.326906 2 S s
125 0.281969 2 S s 161 -0.252738 3 S s
122 -0.208591 2 S s 160 0.127659 3 S s
30 0.124299 1 Zn dxx 121 0.095912 2 S s
162 -0.089957 3 S s 159 0.079354 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703201D-01
MO Center= 2.4D-02, 1.6D-01, -4.8D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631777 1 Zn dxy 49 0.226227 1 Zn dxy
177 0.043118 3 S py 43 0.033912 1 Zn dxy
140 -0.025695 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684932D-01
MO Center= 1.6D-02, 1.6D-01, 5.0D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.869014 1 Zn dyy 35 -0.782437 1 Zn dzz
51 0.109375 1 Zn dyy 53 -0.095385 1 Zn dzz
30 -0.082045 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684377D-01
MO Center= 1.7D-02, 1.6D-01, -1.8D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658633 1 Zn dyz 52 0.205659 1 Zn dyz
46 0.035561 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665261D-01
MO Center= 1.7D-02, 1.6D-01, 4.3D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632941 1 Zn dxz 50 0.226951 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033181 3 S pz
141 -0.030393 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620921D-01
MO Center= -1.0D-02, 1.6D-01, -8.5D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875893 1 Zn dxx 35 -0.533358 1 Zn dzz
33 -0.379224 1 Zn dyy 124 -0.176217 2 S s
161 -0.163033 3 S s 48 0.105987 1 Zn dxx
123 0.086188 2 S s 53 -0.082401 1 Zn dzz
160 0.077826 3 S s 176 -0.065614 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738982D-01
MO Center= -3.1D-01, 1.6D-01, 1.5D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356567 1 Zn s 139 -0.321724 2 S px
176 0.262067 3 S px 3 0.176614 1 Zn s
125 0.170695 2 S s 136 -0.169968 2 S px
35 -0.158909 1 Zn dzz 162 0.157114 3 S s
33 -0.151763 1 Zn dyy 173 0.135229 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294966D-01
MO Center= 2.7D-01, 1.6D-01, 2.5D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418546 3 S px 139 0.366425 2 S px
173 0.209269 3 S px 136 0.190284 2 S px
142 0.152854 2 S px 179 0.149198 3 S px
166 -0.144667 3 S px 15 -0.129544 1 Zn px
162 0.130140 3 S s 129 -0.129189 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269778D-01
MO Center= 2.0D+00, 1.5D-01, -2.7D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616236 3 S py 174 0.296495 3 S py
180 0.262517 3 S py 167 -0.203058 3 S py
31 -0.186338 1 Zn dxy 164 -0.106845 3 S py
171 -0.079781 3 S py 189 -0.058829 3 S dxy
16 0.051403 1 Zn py 19 0.046272 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669152D-01
MO Center= 5.1D-01, 1.6D-01, 7.6D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452084 3 S pz 141 0.337931 2 S pz
181 0.242381 3 S pz 175 0.218087 3 S pz
144 0.198157 2 S pz 138 0.164459 2 S pz
168 -0.150787 3 S pz 131 -0.113671 2 S pz
17 0.095813 1 Zn pz 20 0.084886 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248483D-01
MO Center= -5.4D-01, 1.6D-01, -3.0D-11, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466510 2 S pz 178 -0.369486 3 S pz
32 0.256785 1 Zn dxz 144 0.255591 2 S pz
138 0.227874 2 S pz 181 -0.184055 3 S pz
175 -0.179109 3 S pz 131 -0.156315 2 S pz
168 0.122906 3 S pz 128 -0.082916 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099625D-01
MO Center= -2.0D+00, 1.7D-01, -4.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563797 2 S py 143 0.334580 2 S py
137 0.274030 2 S py 130 -0.189680 2 S py
31 0.185416 1 Zn dxy 127 -0.100702 2 S py
134 -0.085184 2 S py 16 0.069050 1 Zn py
177 -0.067209 3 S py 19 0.060613 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593553D-01
MO Center= -4.3D-02, 1.6D-01, -2.7D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484367 1 Zn s 7 -0.363535 1 Zn s
139 0.325968 2 S px 176 -0.320482 3 S px
30 -0.290683 1 Zn dxx 142 0.240246 2 S px
124 0.214034 2 S s 179 -0.206942 3 S px
161 0.203310 3 S s 136 0.157905 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115975D-01
MO Center= -4.2D-02, 1.6D-01, 2.1D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587122 1 Zn py 16 0.397326 1 Zn py
19 0.332842 1 Zn py 140 -0.212661 2 S py
143 -0.206617 2 S py 177 -0.186910 3 S py
180 -0.163491 3 S py 189 -0.145533 3 S dxy
152 0.126867 2 S dxy 137 -0.099832 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055817D-01
MO Center= -3.2D-02, 1.6D-01, -1.9D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601123 1 Zn pz 17 0.392501 1 Zn pz
20 0.329124 1 Zn pz 144 -0.212706 2 S pz
141 -0.208952 2 S pz 178 -0.207808 3 S pz
181 -0.188440 3 S pz 153 0.133888 2 S dxz
190 -0.122455 3 S dxz 138 -0.098364 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264770D-01
MO Center= -8.7D-01, 1.6D-01, -1.2D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096555 2 S s 7 -0.977181 1 Zn s
8 0.889369 1 Zn s 4 0.605477 1 Zn s
169 0.564007 3 S s 133 0.348595 2 S px
142 0.291942 2 S px 5 0.236100 1 Zn s
179 -0.237129 3 S px 170 -0.230500 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164403D-01
MO Center= 5.0D-01, 1.6D-01, -1.7D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572361 1 Zn px 169 0.566115 3 S s
162 -0.347268 3 S s 125 0.270607 2 S s
132 -0.256402 2 S s 8 0.246294 1 Zn s
161 -0.244446 3 S s 24 0.236655 1 Zn px
124 0.216341 2 S s 7 -0.210804 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917836D-02
MO Center= -1.5D-01, 1.6D-01, -1.0D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828765 1 Zn py 134 0.370759 2 S py
25 -0.303083 1 Zn py 171 0.253594 3 S py
16 -0.194324 1 Zn py 19 -0.160895 1 Zn py
189 0.121869 3 S dxy 152 -0.109201 2 S dxy
140 -0.102428 2 S py 177 -0.083823 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850371D-02
MO Center= -4.4D-01, 1.6D-01, 2.2D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841933 1 Zn pz 135 0.421994 2 S pz
26 -0.308734 1 Zn pz 17 -0.191408 1 Zn pz
172 0.186194 3 S pz 20 -0.158669 1 Zn pz
153 -0.118323 2 S dxz 141 -0.106160 2 S pz
190 0.095839 3 S dxz 178 -0.072310 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.145902D-02
MO Center= -9.7D-01, 1.6D-01, -2.4D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.590313 2 S px 132 0.959757 2 S s
169 -0.917891 3 S s 24 0.752656 1 Zn px
170 -0.609164 3 S px 179 0.444046 3 S px
7 0.403277 1 Zn s 8 -0.380742 1 Zn s
59 -0.372823 1 Zn dzz 57 -0.348172 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813198D-02
MO Center= 5.5D-02, 1.6D-01, -1.7D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216455 2 S py 171 -1.096309 3 S py
143 -0.375157 2 S py 180 0.283652 3 S py
55 0.199413 1 Zn dxy 140 -0.156836 2 S py
177 0.144525 3 S py 189 -0.102145 3 S dxy
137 -0.088099 2 S py 174 0.081832 3 S py
Vector 42 Occ=0.000000D+00 E=-5.607814D-02
MO Center= 1.0D-01, 1.6D-01, 6.5D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.300839 2 S pz 172 -1.039588 3 S pz
144 -0.398483 2 S pz 181 0.321889 3 S pz
29 -0.220160 1 Zn pz 56 0.185764 1 Zn dxz
141 -0.153057 2 S pz 178 0.141042 3 S pz
138 -0.088540 2 S pz 190 -0.082809 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.507688D-02
MO Center= 1.1D+00, 1.6D-01, -4.6D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.327881 2 S s 169 -5.180984 3 S s
24 4.404343 1 Zn px 170 2.492135 3 S px
133 2.105878 2 S px 142 0.641219 2 S px
27 0.499704 1 Zn px 179 0.424167 3 S px
15 0.365498 1 Zn px 59 0.208886 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984895D-02
MO Center= 5.1D-02, 1.6D-01, 2.3D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697281 1 Zn dyz 192 0.260777 3 S dyz
155 0.216207 2 S dyz 52 -0.164281 1 Zn dyz
40 -0.146309 1 Zn dyz 34 -0.121625 1 Zn dyz
186 0.066109 3 S dyz 149 0.054409 2 S dyz
116 -0.053987 1 Zn gyyyz 118 -0.054019 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947665D-02
MO Center= 5.2D-02, 1.6D-01, 1.7D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.174881 2 S s 59 -0.985637 1 Zn dzz
7 0.912320 1 Zn s 24 0.696508 1 Zn px
8 -0.680894 1 Zn s 57 0.659334 1 Zn dyy
169 -0.602225 3 S s 170 0.518483 3 S px
54 -0.295103 1 Zn dxx 133 0.235813 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314864D-02
MO Center= -3.8D-01, 1.5D-01, -2.7D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129684 1 Zn s 8 -3.532379 1 Zn s
54 -1.616967 1 Zn dxx 132 1.594840 2 S s
169 1.421136 3 S s 57 -1.248903 1 Zn dyy
59 -0.915529 1 Zn dzz 142 0.794771 2 S px
179 -0.728091 3 S px 133 -0.565016 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944972D-02
MO Center= 7.4D-02, 1.7D-01, 4.8D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.829878 3 S py 134 1.783292 2 S py
28 -1.641984 1 Zn py 25 -0.557713 1 Zn py
180 -0.497715 3 S py 143 -0.493811 2 S py
189 0.126858 3 S dxy 177 -0.116958 3 S py
152 -0.115718 2 S dxy 140 -0.113447 2 S py
Vector 48 Occ=0.000000D+00 E=-1.899559D-02
MO Center= 3.7D-01, 1.6D-01, 3.2D-07, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366750 1 Zn px 169 -2.355073 3 S s
132 2.038323 2 S s 125 -0.985362 2 S s
162 0.787276 3 S s 170 -0.612917 3 S px
7 -0.522048 1 Zn s 133 -0.391752 2 S px
8 0.362895 1 Zn s 179 0.265185 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794265D-02
MO Center= 2.6D-01, 1.6D-01, -7.0D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979238 3 S pz 135 1.693073 2 S pz
29 -1.634142 1 Zn pz 181 -0.618900 3 S pz
26 -0.556917 1 Zn pz 144 -0.438008 2 S pz
178 -0.122465 3 S pz 153 -0.120523 2 S dxz
190 0.107094 3 S dxz 141 -0.102617 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.242653D-04
MO Center= 3.6D-02, 1.5D-01, -3.5D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317443 1 Zn dxy 180 -0.866186 3 S py
143 0.853205 2 S py 189 -0.426009 3 S dxy
152 -0.367445 2 S dxy 171 0.338361 3 S py
134 -0.289971 2 S py 31 -0.201890 1 Zn dxy
183 -0.145246 3 S dxy 146 -0.129422 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.888671D-03
MO Center= 3.0D-02, 1.6D-01, 4.8D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.368010 1 Zn dxz 181 -0.888819 3 S pz
144 0.879973 2 S pz 153 -0.396653 2 S dxz
135 -0.379585 2 S pz 190 -0.365003 3 S dxz
172 0.245464 3 S pz 32 -0.195710 1 Zn dxz
147 -0.136252 2 S dxz 184 -0.131666 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.193620D-02
MO Center= -1.9D-01, 1.4D-01, -1.6D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.539911 1 Zn s 169 -9.321060 3 S s
132 -7.785103 2 S s 133 -3.972304 2 S px
170 3.786355 3 S px 8 -1.730338 1 Zn s
59 -1.021550 1 Zn dzz 57 -0.998078 1 Zn dyy
179 0.646425 3 S px 24 0.548178 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.852644D-02
MO Center= 3.4D-01, 1.6D-01, -8.7D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.107516 2 S s 24 5.901778 1 Zn px
169 -4.588748 3 S s 7 -3.317788 1 Zn s
142 1.909831 2 S px 179 1.798931 3 S px
27 1.500824 1 Zn px 162 -1.042547 3 S s
125 1.026242 2 S s 15 1.011123 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.640059D-02
MO Center= 4.7D-02, 1.7D-01, 7.4D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679822 1 Zn py 16 -0.906758 1 Zn py
19 -0.739110 1 Zn py 134 -0.702662 2 S py
171 -0.698838 3 S py 28 -0.625478 1 Zn py
13 -0.303393 1 Zn py 88 0.276546 1 Zn fyzz
86 0.274431 1 Zn fyyy 81 0.233395 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.843326D-02
MO Center= 3.1D-02, 1.6D-01, -6.2D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680291 1 Zn pz 17 -0.912860 1 Zn pz
20 -0.744104 1 Zn pz 172 -0.721981 3 S pz
135 -0.690912 2 S pz 29 -0.620481 1 Zn pz
14 -0.304983 1 Zn pz 89 0.277299 1 Zn fzzz
87 0.275182 1 Zn fyyz 82 0.236142 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.752222D-02
MO Center= -7.1D-01, 1.6D-01, -2.0D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.240061 1 Zn px 169 -15.851679 3 S s
132 14.418223 2 S s 133 5.395557 2 S px
170 5.265118 3 S px 7 2.381858 1 Zn s
18 -0.972030 1 Zn px 179 0.758632 3 S px
27 0.733608 1 Zn px 162 -0.727922 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758600D-02
MO Center= 7.8D-01, 1.6D-01, -2.5D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.661146 1 Zn s 169 3.677803 3 S s
24 -3.280780 1 Zn px 170 -2.725320 3 S px
162 -2.631613 3 S s 125 -2.595087 2 S s
59 -2.533143 1 Zn dzz 132 -2.528414 2 S s
57 -2.479329 1 Zn dyy 142 -2.310802 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679761D-01
MO Center= 5.7D-01, 1.6D-01, 1.8D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323622 3 S py 171 -1.899867 3 S py
143 -1.754368 2 S py 134 1.277941 2 S py
177 -0.711299 3 S py 140 0.593785 2 S py
189 0.248858 3 S dxy 49 -0.163214 1 Zn dxy
28 0.144145 1 Zn py 174 -0.110983 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747874D-01
MO Center= -7.7D-01, 1.6D-01, -2.9D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.420649 2 S pz 135 -1.950960 2 S pz
181 -1.645093 3 S pz 172 1.176261 3 S pz
141 -0.775996 2 S pz 178 0.550409 3 S pz
153 -0.231741 2 S dxz 29 0.179584 1 Zn pz
50 0.165036 1 Zn dxz 138 -0.115371 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761450D-01
MO Center= -1.6D-01, 1.7D-01, 2.8D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.880225 1 Zn s 54 -7.409497 1 Zn dxx
59 -3.615756 1 Zn dzz 57 -3.536962 1 Zn dyy
142 3.497239 2 S px 179 -3.077809 3 S px
8 -2.829094 1 Zn s 162 2.781496 3 S s
125 2.698492 2 S s 132 2.522202 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775103D-01
MO Center= 8.0D-01, 1.6D-01, -2.8D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291443 3 S dyz 155 -0.842148 2 S dyz
186 0.285837 3 S dyz 58 -0.206042 1 Zn dyz
149 -0.181942 2 S dyz 84 0.161480 1 Zn fxyz
52 0.025933 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795722D-01
MO Center= 5.6D-01, 1.6D-01, 5.5D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.099329 1 Zn s 54 -2.960903 1 Zn dxx
57 -1.834267 1 Zn dyy 59 -1.656652 1 Zn dzz
142 1.321579 2 S px 8 -1.218659 1 Zn s
162 0.931993 3 S s 125 0.922685 2 S s
179 -0.812722 3 S px 133 -0.698180 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933234D-01
MO Center= -5.8D-01, 1.6D-01, -3.8D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280785 2 S py 134 2.208971 2 S py
171 1.773614 3 S py 180 -1.625545 3 S py
28 -0.914486 1 Zn py 140 0.666244 2 S py
152 0.614903 2 S dxy 189 -0.598358 3 S dxy
177 0.449452 3 S py 25 -0.231478 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.024984D-01
MO Center= 7.2D-01, 1.6D-01, 2.3D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393226 3 S pz 172 2.295453 3 S pz
135 1.713509 2 S pz 144 -1.611866 2 S pz
29 -0.910028 1 Zn pz 178 0.694040 3 S pz
190 -0.582436 3 S dxz 153 0.552811 2 S dxz
141 0.462535 2 S pz 26 -0.232515 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262740D-01
MO Center= -8.6D-01, 1.6D-01, 7.8D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293916 2 S dyz 192 0.831769 3 S dyz
58 -0.724216 1 Zn dyz 149 0.289792 2 S dyz
186 0.190812 3 S dyz 52 0.071600 1 Zn dyz
40 0.052579 1 Zn dyz 84 -0.031790 1 Zn fxyz
109 0.027648 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271300D-01
MO Center= -8.3D-01, 1.6D-01, -1.3D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.130380 3 S s 7 -0.852382 1 Zn s
24 -0.781518 1 Zn px 156 0.645865 2 S dzz
154 -0.639391 2 S dyy 57 0.519022 1 Zn dyy
132 -0.465837 2 S s 179 -0.446624 3 S px
191 -0.420290 3 S dyy 193 0.409581 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409495D-01
MO Center= 4.4D-01, 1.5D-01, 1.2D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561330 1 Zn px 169 -14.172332 3 S s
132 12.312961 2 S s 179 4.246791 3 S px
142 3.515930 2 S px 162 -1.770013 3 S s
27 1.673422 1 Zn px 170 1.531002 3 S px
133 1.339514 2 S px 125 1.031650 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621463D-01
MO Center= 5.9D-02, 1.6D-01, -1.3D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.594938 3 S py 143 1.430139 2 S py
171 -1.220632 3 S py 134 -1.151949 2 S py
189 -0.935182 3 S dxy 152 0.880010 2 S dxy
16 -0.477688 1 Zn py 28 0.449112 1 Zn py
140 -0.421564 2 S py 177 -0.412731 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745350D-01
MO Center= -1.2D-01, 1.6D-01, 3.0D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469025 2 S pz 181 1.359443 3 S pz
172 -1.096012 3 S pz 135 -1.081438 2 S pz
153 1.000598 2 S dxz 190 -0.871130 3 S dxz
17 -0.467593 1 Zn pz 178 -0.410120 3 S pz
29 0.406901 1 Zn pz 141 -0.383951 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864914D-01
MO Center= -2.9D-01, 1.6D-01, -1.6D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.456353 1 Zn s 169 -8.631221 3 S s
132 -6.334501 2 S s 170 3.525511 3 S px
125 3.410554 2 S s 59 -2.742981 1 Zn dzz
57 -2.717173 1 Zn dyy 133 -2.467039 2 S px
24 2.004352 1 Zn px 124 -1.287841 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016118D-01
MO Center= 2.3D-01, 1.5D-01, -1.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.216903 1 Zn px 132 7.543379 2 S s
162 -6.483722 3 S s 125 5.987820 2 S s
169 -4.631149 3 S s 7 -3.762842 1 Zn s
133 2.726624 2 S px 161 1.927708 3 S s
124 -1.548933 2 S s 188 1.536531 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682101D-01
MO Center= -9.8D-02, 1.6D-01, 3.2D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699595 1 Zn dxy 180 -1.672526 3 S py
143 1.628040 2 S py 49 -1.256838 1 Zn dxy
152 1.015471 2 S dxy 189 0.916141 3 S dxy
31 0.577301 1 Zn dxy 171 0.526439 3 S py
134 -0.519667 2 S py 37 -0.340884 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778695D-01
MO Center= 1.9D-01, 1.6D-01, -2.9D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680487 1 Zn dxz 181 -1.723987 3 S pz
144 1.532561 2 S pz 50 -1.297050 1 Zn dxz
190 1.020280 3 S dxz 153 0.901768 2 S dxz
32 0.599204 1 Zn dxz 172 0.557933 3 S pz
135 -0.463948 2 S pz 38 -0.347071 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966253D-01
MO Center= 1.7D-02, 1.6D-01, -5.3D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.782160 1 Zn dxx 4 2.594799 1 Zn s
5 2.494706 1 Zn s 169 -2.037356 3 S s
59 1.805908 1 Zn dzz 57 1.793216 1 Zn dyy
132 -1.640746 2 S s 170 1.240898 3 S px
133 -1.070123 2 S px 162 -0.905709 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002315D-01
MO Center= 1.6D-02, 1.6D-01, 9.3D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710185 1 Zn dyz 58 -1.551063 1 Zn dyz
34 -1.364302 1 Zn dyz 40 0.659606 1 Zn dyz
109 0.275799 1 Zn gxxyz 116 0.275308 1 Zn gyyyz
118 0.274989 1 Zn gyzzz 46 -0.218783 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032022 0.299270 0.000000 0.000000 -0.000037 0.000000
2 S -4.187677 0.316948 0.000000 0.000001 0.000019 -0.000000
3 S 4.155655 0.289878 0.000000 -0.000001 0.000018 0.000000
atom: 3 xyz: 2(-) wall time: 72972.4 date: Thu Mar 31 01:21:45 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2575.577854384607
One electron energy = -4088.044437571212
Coulomb energy = 1373.915435388876
Exchange-Corr. energy = -122.281981483525
Nuclear repulsion energy = 260.833129281253
Numeric. integr. density = 60.999999956590
Total iterative time = 96.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.707602D-01
MO Center= -2.0D+00, 1.7D-01, 1.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714334 2 S s 123 -0.361418 2 S s
125 0.277057 2 S s 122 -0.220540 2 S s
30 0.136457 1 Zn dxx 121 0.102394 2 S s
154 0.063871 2 S dyy 33 -0.061175 1 Zn dyy
35 -0.061464 1 Zn dzz 139 0.056241 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947284D-01
MO Center= 1.8D+00, 1.5D-01, 8.5D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658247 3 S s 160 -0.341208 3 S s
162 0.296663 3 S s 159 -0.214085 3 S s
30 0.209477 1 Zn dxx 33 -0.101362 1 Zn dyy
124 -0.100785 2 S s 158 0.098787 3 S s
35 -0.098105 1 Zn dzz 188 0.069260 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715708D-01
MO Center= 1.2D-02, 1.6D-01, -4.4D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631380 1 Zn dxz 50 0.221750 1 Zn dxz
141 -0.042660 2 S pz 178 0.034300 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708293D-01
MO Center= 6.0D-03, 1.6D-01, 5.3D-09, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631289 1 Zn dxy 49 0.224338 1 Zn dxy
140 -0.047889 2 S py 43 0.033788 1 Zn dxy
177 0.025416 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689556D-01
MO Center= 1.9D-02, 1.6D-01, -1.3D-09, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884755 1 Zn dyy 35 -0.758520 1 Zn dzz
30 -0.120230 1 Zn dxx 51 0.111256 1 Zn dyy
53 -0.091265 1 Zn dzz 161 0.028215 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688621D-01
MO Center= 1.7D-02, 1.6D-01, 8.2D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658881 1 Zn dyz 52 0.204350 1 Zn dyz
46 0.035394 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641214D-01
MO Center= 1.0D-01, 1.6D-01, 4.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872907 1 Zn dxx 35 -0.565855 1 Zn dzz
33 -0.339008 1 Zn dyy 161 -0.197455 3 S s
124 -0.124023 2 S s 48 0.103821 1 Zn dxx
160 0.096376 3 S s 53 -0.084956 1 Zn dzz
139 0.082631 2 S px 159 0.062274 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842192D-01
MO Center= -1.2D+00, 1.6D-01, 9.3D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437623 2 S px 4 -0.337297 1 Zn s
136 0.217249 2 S px 125 -0.193381 2 S s
3 -0.164022 1 Zn s 35 0.162346 1 Zn dzz
33 0.153416 1 Zn dyy 129 -0.150955 2 S px
176 -0.144984 3 S px 162 -0.141897 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616298D-01
MO Center= -2.1D+00, 1.7D-01, -1.6D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631315 2 S py 137 0.304800 2 S py
143 0.249462 2 S py 130 -0.207471 2 S py
31 0.194438 1 Zn dxy 127 -0.109010 2 S py
134 -0.076908 2 S py 152 0.056019 2 S dxy
16 0.036987 1 Zn py 19 0.033704 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461403D-01
MO Center= -2.1D+00, 1.7D-01, 3.8D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620487 2 S pz 138 0.301327 2 S pz
144 0.259749 2 S pz 131 -0.204761 2 S pz
32 0.169482 1 Zn dxz 128 -0.107765 2 S pz
135 -0.079259 2 S pz 178 0.060608 3 S pz
153 0.053909 2 S dxz 181 0.042910 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.310051D-01
MO Center= 1.1D+00, 1.5D-01, -2.1D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454184 3 S px 139 0.288771 2 S px
173 0.234925 3 S px 179 0.171723 3 S px
166 -0.161497 3 S px 162 0.143719 3 S s
4 0.141946 1 Zn s 136 0.141267 2 S px
161 0.132469 3 S s 15 -0.116265 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900588D-01
MO Center= 2.0D+00, 1.4D-01, -3.9D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595676 3 S pz 175 0.291747 3 S pz
181 0.285730 3 S pz 32 -0.204511 1 Zn dxz
168 -0.198788 3 S pz 165 -0.105007 3 S pz
141 -0.083463 2 S pz 172 -0.079318 3 S pz
17 0.051714 1 Zn pz 190 -0.048456 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926697D-01
MO Center= 2.0D+00, 1.4D-01, 6.6D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556161 3 S py 180 0.331243 3 S py
174 0.268431 3 S py 167 -0.187036 3 S py
31 -0.178007 1 Zn dxy 164 -0.099198 3 S py
16 0.083319 1 Zn py 171 -0.083177 3 S py
19 0.073099 1 Zn py 140 -0.050930 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626923D-01
MO Center= -5.3D-02, 1.6D-01, -1.3D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474385 1 Zn s 139 0.322890 2 S px
176 -0.322943 3 S px 7 -0.320173 1 Zn s
30 -0.279265 1 Zn dxx 124 0.227849 2 S s
142 0.227210 2 S px 179 -0.207337 3 S px
161 0.192307 3 S s 173 -0.157976 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108400D-01
MO Center= -2.3D-02, 1.6D-01, 2.8D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585955 1 Zn pz 17 0.392209 1 Zn pz
20 0.329389 1 Zn pz 178 -0.191846 3 S pz
141 -0.178360 2 S pz 144 -0.162256 2 S pz
181 -0.161553 3 S pz 153 0.160589 2 S dxz
190 -0.130415 3 S dxz 175 -0.091170 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106437D-01
MO Center= 9.7D-03, 1.5D-01, -2.8D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587509 1 Zn py 16 0.391323 1 Zn py
19 0.327760 1 Zn py 177 -0.221558 3 S py
180 -0.193278 3 S py 140 -0.177514 2 S py
152 0.169515 2 S dxy 143 -0.167137 2 S py
189 -0.112660 3 S dxy 174 -0.103459 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293534D-01
MO Center= -1.4D+00, 1.7D-01, -5.2D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.396990 2 S s 7 -1.084379 1 Zn s
8 0.799346 1 Zn s 4 0.599557 1 Zn s
133 0.411310 2 S px 169 0.379549 3 S s
142 0.347155 2 S px 5 0.252416 1 Zn s
24 0.220448 1 Zn px 124 -0.213032 2 S s
Vector 37 Occ=0.000000D+00 E=-1.169993D-01
MO Center= 9.0D-01, 1.5D-01, -1.1D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545852 1 Zn px 169 0.500324 3 S s
8 0.405122 1 Zn s 162 -0.370344 3 S s
24 0.323485 1 Zn px 7 -0.274827 1 Zn s
161 -0.230318 3 S s 4 0.222509 1 Zn s
125 0.221941 2 S s 124 0.217311 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021260D-02
MO Center= -8.2D-01, 1.6D-01, 2.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785674 1 Zn py 134 0.514798 2 S py
25 -0.319650 1 Zn py 16 -0.188253 1 Zn py
152 -0.165957 2 S dxy 19 -0.155731 1 Zn py
171 0.150304 3 S py 140 -0.121315 2 S py
55 0.103063 1 Zn dxy 189 0.083239 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.964842D-02
MO Center= -6.2D-01, 1.6D-01, -1.2D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804453 1 Zn pz 135 0.474755 2 S pz
26 -0.339389 1 Zn pz 17 -0.186463 1 Zn pz
172 0.186003 3 S pz 20 -0.154431 1 Zn pz
153 -0.150855 2 S dxz 141 -0.114616 2 S pz
190 0.098618 3 S dxz 178 -0.071519 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240581D-02
MO Center= -1.3D+00, 1.6D-01, -2.0D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675401 2 S px 132 1.466700 2 S s
169 -1.353884 3 S s 24 1.169169 1 Zn px
7 0.568098 1 Zn s 8 -0.513893 1 Zn s
179 0.488312 3 S px 59 -0.402614 1 Zn dzz
170 -0.389168 3 S px 57 -0.345335 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.935308D-02
MO Center= 2.4D-01, 1.5D-01, -3.5D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230785 2 S pz 172 -1.006068 3 S pz
144 -0.307687 2 S pz 181 0.285527 3 S pz
29 -0.266713 1 Zn pz 56 0.194661 1 Zn dxz
141 -0.149992 2 S pz 178 0.144389 3 S pz
153 -0.093358 2 S dxz 138 -0.086215 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849832D-02
MO Center= 2.5D-01, 1.6D-01, 7.0D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274351 2 S py 171 -0.937565 3 S py
28 -0.381315 1 Zn py 143 -0.303005 2 S py
180 0.298175 3 S py 55 0.200612 1 Zn dxy
140 -0.149062 2 S py 177 0.147950 3 S py
132 0.105047 2 S s 152 -0.103064 2 S dxy
Vector 43 Occ=0.000000D+00 E=-5.648116D-02
MO Center= 1.5D+00, 1.3D-01, -3.3D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.285066 2 S s 169 -4.805252 3 S s
24 4.198399 1 Zn px 170 2.530952 3 S px
133 1.766958 2 S px 142 0.798741 2 S px
27 0.557872 1 Zn px 8 -0.395821 1 Zn s
15 0.370596 1 Zn px 125 0.304814 2 S s
Vector 44 Occ=0.000000D+00 E=-4.261205D-02
MO Center= -1.1D-01, 1.6D-01, -2.1D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663959 1 Zn dyz 155 0.363854 2 S dyz
192 0.203373 3 S dyz 52 -0.166800 1 Zn dyz
40 -0.145952 1 Zn dyz 34 -0.115979 1 Zn dyz
149 0.088282 2 S dyz 116 -0.053950 1 Zn gyyyz
118 -0.053995 1 Zn gyzzz 186 0.053660 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208549D-02
MO Center= -1.3D-01, 1.6D-01, 3.3D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854484 1 Zn dyy 59 -0.799152 1 Zn dzz
132 -0.746983 2 S s 169 0.538561 3 S s
24 -0.485484 1 Zn px 133 -0.310259 2 S px
170 -0.255610 3 S px 156 -0.186580 2 S dzz
154 0.175449 2 S dyy 27 -0.101537 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475253D-02
MO Center= -6.3D-01, 1.7D-01, -1.2D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.404987 1 Zn s 8 -3.547502 1 Zn s
169 1.849993 3 S s 54 -1.608620 1 Zn dxx
59 -1.144657 1 Zn dzz 57 -1.120944 1 Zn dyy
133 -0.976594 2 S px 132 0.921628 2 S s
142 0.735489 2 S px 179 -0.724331 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138550D-02
MO Center= 6.0D-01, 1.6D-01, -2.4D-07, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.399114 3 S s 27 2.327207 1 Zn px
132 2.111376 2 S s 7 -1.262830 1 Zn s
125 -1.038106 2 S s 162 0.716251 3 S s
170 -0.687752 3 S px 8 0.669372 1 Zn s
54 0.434718 1 Zn dxx 179 0.356030 3 S px
Vector 48 Occ=0.000000D+00 E=-2.002077D-02
MO Center= 2.4D-01, 1.6D-01, 1.6D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961546 3 S pz 29 -1.630298 1 Zn pz
135 1.557506 2 S pz 181 -0.642122 3 S pz
26 -0.515212 1 Zn pz 144 -0.305367 2 S pz
56 0.206327 1 Zn dxz 153 -0.165800 2 S dxz
178 -0.126842 3 S pz 141 -0.096668 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894536D-02
MO Center= 3.7D-01, 1.4D-01, -1.2D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054734 3 S py 28 -1.610400 1 Zn py
134 1.449395 2 S py 180 -0.740942 3 S py
25 -0.501793 1 Zn py 55 0.278764 1 Zn dxy
143 -0.237050 2 S py 152 -0.185689 2 S dxy
177 -0.143134 3 S py 174 -0.092518 3 S py
Vector 50 Occ=0.000000D+00 E=-1.940470D-03
MO Center= 6.0D-02, 1.7D-01, 5.5D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.259908 1 Zn dxy 143 0.849999 2 S py
180 -0.796991 3 S py 134 -0.586530 2 S py
152 -0.481004 2 S dxy 189 -0.323822 3 S dxy
25 0.260150 1 Zn py 31 -0.196399 1 Zn dxy
28 0.175466 1 Zn py 146 -0.154574 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.620252D-03
MO Center= 4.3D-02, 1.6D-01, -5.5D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267767 1 Zn dxz 144 0.846779 2 S pz
181 -0.814819 3 S pz 135 -0.490011 2 S pz
153 -0.457008 2 S dxz 190 -0.368493 3 S dxz
32 -0.195702 1 Zn dxz 147 -0.149474 2 S dxz
29 0.136817 1 Zn pz 26 0.134050 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163537D-02
MO Center= -8.6D-02, 1.8D-01, 3.0D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.408150 1 Zn s 169 -9.893670 3 S s
132 -7.168038 2 S s 170 3.923750 3 S px
133 -3.794687 2 S px 8 -1.682964 1 Zn s
24 1.068043 1 Zn px 57 -1.007495 1 Zn dyy
59 -0.988122 1 Zn dzz 179 0.687174 3 S px
Vector 53 Occ=0.000000D+00 E= 3.517098D-02
MO Center= 3.0D-01, 1.5D-01, 1.0D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.329269 2 S s 24 5.117909 1 Zn px
7 -4.061490 1 Zn s 169 -3.872774 3 S s
142 1.871941 2 S px 179 1.699353 3 S px
27 1.463240 1 Zn px 125 1.094813 2 S s
170 -1.065102 3 S px 15 0.987804 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674837D-02
MO Center= 1.6D-02, 1.4D-01, -1.1D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677890 1 Zn py 16 -0.911344 1 Zn py
171 -0.753627 3 S py 19 -0.742706 1 Zn py
134 -0.665652 2 S py 28 -0.614397 1 Zn py
13 -0.304379 1 Zn py 88 0.278227 1 Zn fyzz
86 0.275591 1 Zn fyyy 81 0.236054 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.821331D-02
MO Center= 2.4D-02, 1.6D-01, 9.4D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684458 1 Zn pz 17 -0.910113 1 Zn pz
20 -0.741637 1 Zn pz 172 -0.741681 3 S pz
135 -0.689441 2 S pz 29 -0.603894 1 Zn pz
14 -0.304253 1 Zn pz 89 0.278256 1 Zn fzzz
87 0.275687 1 Zn fyyz 82 0.235579 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.411926D-02
MO Center= -1.7D+00, 1.6D-01, 6.4D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.283012 1 Zn px 132 14.272067 2 S s
169 -14.283661 3 S s 133 5.593709 2 S px
170 4.268358 3 S px 7 2.173291 1 Zn s
162 -1.328156 3 S s 179 1.243069 3 S px
59 -1.035848 1 Zn dzz 57 -1.000750 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864123D-02
MO Center= 1.8D+00, 1.4D-01, -4.8D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.977741 3 S s 24 6.790651 1 Zn px
132 5.716854 2 S s 170 3.889998 3 S px
7 -2.998272 1 Zn s 162 2.446369 3 S s
125 2.350270 2 S s 57 2.280497 1 Zn dyy
59 2.284113 1 Zn dzz 142 2.104213 2 S px
Vector 58 Occ=0.000000D+00 E= 1.343075D-01
MO Center= -1.6D+00, 1.6D-01, -9.6D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451756 2 S dyz 58 -0.495779 1 Zn dyz
192 -0.439034 3 S dyz 149 0.332728 2 S dyz
84 -0.126810 1 Zn fxyz 186 -0.093458 3 S dyz
52 0.039699 1 Zn dyz 40 0.036346 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.349138D-01
MO Center= -1.7D+00, 1.6D-01, 2.0D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744901 2 S dyy 156 -0.708236 2 S dzz
7 0.539545 1 Zn s 57 -0.417958 1 Zn dyy
142 -0.255110 2 S px 169 -0.243958 3 S s
162 -0.234519 3 S s 193 0.228114 3 S dzz
179 0.220587 3 S px 4 -0.201167 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587716D-01
MO Center= -1.8D+00, 1.6D-01, -3.1D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758330 2 S py 134 -2.449963 2 S py
140 -0.815879 2 S py 180 -0.811457 3 S py
28 0.482545 1 Zn py 171 0.394728 3 S py
152 -0.391141 2 S dxy 177 0.332599 3 S py
49 0.147843 1 Zn dxy 25 0.132149 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619223D-01
MO Center= -1.4D+00, 1.6D-01, 3.0D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.640723 2 S pz 135 -2.268792 2 S pz
181 -1.201905 3 S pz 141 -0.791444 2 S pz
172 0.758836 3 S pz 178 0.421406 3 S pz
29 0.356201 1 Zn pz 153 -0.332912 2 S dxz
50 0.149468 1 Zn dxz 138 -0.124687 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755341D-01
MO Center= -4.4D-01, 1.5D-01, 2.0D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.616700 1 Zn s 54 -7.933426 1 Zn dxx
57 -3.917935 1 Zn dyy 59 -3.902362 1 Zn dzz
142 3.704399 2 S px 179 -3.157304 3 S px
8 -3.042840 1 Zn s 162 3.045756 3 S s
125 2.575193 2 S s 132 2.389630 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924509D-01
MO Center= 1.3D+00, 1.5D-01, -5.0D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575679 3 S pz 172 2.408868 3 S pz
135 1.282713 2 S pz 144 -1.012144 2 S pz
29 -0.852360 1 Zn pz 178 0.729898 3 S pz
190 -0.634382 3 S dxz 153 0.593833 2 S dxz
141 0.275546 2 S pz 56 0.219151 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988967D-01
MO Center= 1.6D+00, 1.5D-01, 3.0D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730244 3 S py 171 -2.443490 3 S py
134 -0.936044 2 S py 177 -0.797530 3 S py
28 0.779715 1 Zn py 189 0.616227 3 S dxy
152 -0.589606 2 S dxy 143 0.574213 2 S py
55 -0.370628 1 Zn dxy 25 0.183270 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234226D-01
MO Center= 1.7D+00, 1.5D-01, -1.7D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483491 3 S dyz 58 -0.664732 1 Zn dyz
155 0.409455 2 S dyz 186 0.328656 3 S dyz
149 0.101291 2 S dyz 84 0.092681 1 Zn fxyz
52 0.071541 1 Zn dyz 40 0.049248 1 Zn dyz
109 0.025736 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274159D-01
MO Center= 1.8D+00, 1.5D-01, -6.0D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.219437 3 S s 7 -0.937836 1 Zn s
24 -0.935996 1 Zn px 193 -0.755667 3 S dzz
191 0.723171 3 S dyy 132 -0.642686 2 S s
59 0.564468 1 Zn dzz 179 -0.508516 3 S px
142 -0.309000 2 S px 156 -0.195889 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400763D-01
MO Center= 4.3D-01, 1.6D-01, 5.8D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.585478 1 Zn px 169 -14.289413 3 S s
132 12.263470 2 S s 179 4.266675 3 S px
142 3.502183 2 S px 162 -1.851747 3 S s
27 1.677691 1 Zn px 170 1.573534 3 S px
133 1.307712 2 S px 54 0.998156 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.573060D-01
MO Center= -1.7D-01, 1.6D-01, -1.5D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683639 2 S pz 181 1.448518 3 S pz
172 -1.256081 3 S pz 135 -1.247737 2 S pz
153 0.987832 2 S dxz 190 -0.764163 3 S dxz
56 0.484254 1 Zn dxz 17 -0.479503 1 Zn pz
29 0.475250 1 Zn pz 178 -0.455952 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574836D-01
MO Center= -2.5D-01, 1.6D-01, 1.3D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770819 2 S py 180 1.376737 3 S py
134 -1.263856 2 S py 171 -1.260720 3 S py
152 1.029182 2 S dxy 55 0.774140 1 Zn dxy
189 -0.677763 3 S dxy 177 -0.487618 3 S py
28 0.482805 1 Zn py 16 -0.465185 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796613D-01
MO Center= -4.6D-01, 1.6D-01, -3.8D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.192990 1 Zn s 169 -9.691946 3 S s
125 4.892960 2 S s 24 4.835066 1 Zn px
132 -3.932760 2 S s 170 3.928255 3 S px
57 -2.592830 1 Zn dyy 59 -2.589528 1 Zn dzz
124 -1.660739 2 S s 133 -1.575188 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025048D-01
MO Center= 5.0D-01, 1.6D-01, -2.7D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.356189 1 Zn px 132 9.018796 2 S s
7 -8.268830 1 Zn s 162 -6.233000 3 S s
125 5.059010 2 S s 133 3.211836 2 S px
169 -2.203575 3 S s 161 1.958757 3 S s
188 1.600164 3 S dxx 57 1.314337 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679668D-01
MO Center= 3.5D-01, 1.6D-01, 4.9D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684572 1 Zn dxz 181 -1.784985 3 S pz
144 1.515294 2 S pz 50 -1.230310 1 Zn dxz
190 1.082430 3 S dxz 153 0.839362 2 S dxz
172 0.597035 3 S pz 32 0.564313 1 Zn dxz
135 -0.453552 2 S pz 38 -0.335470 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711924D-01
MO Center= 5.5D-01, 1.5D-01, -4.5D-07, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624409 1 Zn dxy 180 -1.804193 3 S py
143 1.433596 2 S py 49 -1.250067 1 Zn dxy
189 1.148043 3 S dxy 152 0.746724 2 S dxy
171 0.616309 3 S py 31 0.577204 1 Zn dxy
134 -0.411320 2 S py 37 -0.336546 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.900973D-01
MO Center= -1.5D-01, 1.6D-01, -1.6D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.504161 1 Zn dxx 4 2.559257 1 Zn s
5 2.405372 1 Zn s 169 -2.127976 3 S s
132 -1.789587 2 S s 57 1.670515 1 Zn dyy
59 1.648454 1 Zn dzz 133 -1.258502 2 S px
170 1.237282 3 S px 162 -0.998938 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019506D-01
MO Center= 1.6D-02, 1.6D-01, -1.0D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709803 1 Zn dyz 58 -1.548047 1 Zn dyz
34 -1.363278 1 Zn dyz 40 0.659042 1 Zn dyz
109 0.275758 1 Zn gxxyz 116 0.275371 1 Zn gyyyz
118 0.274998 1 Zn gyzzz 46 -0.218602 1 Zn dyz
103 0.025126 1 Zn gyzzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.250167D-01
MO Center= 1.5D+00, 1.5D-01, -3.8D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638154 3 S s 160 -0.328553 3 S s
162 0.275962 3 S s 30 0.225898 1 Zn dxx
159 -0.202844 3 S s 124 0.192851 2 S s
35 -0.105458 1 Zn dzz 33 -0.104373 1 Zn dyy
123 -0.101411 2 S s 125 0.098797 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951743D-01
MO Center= -1.5D+00, 1.6D-01, -4.6D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632115 2 S s 123 -0.326903 2 S s
125 0.281966 2 S s 161 -0.252749 3 S s
122 -0.208590 2 S s 160 0.127665 3 S s
30 0.124310 1 Zn dxx 121 0.095911 2 S s
162 -0.089964 3 S s 159 0.079357 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703218D-01
MO Center= 2.4D-02, 1.6D-01, 7.4D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631665 1 Zn dxy 49 0.226212 1 Zn dxy
177 0.043110 3 S py 43 0.033910 1 Zn dxy
140 -0.025696 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684960D-01
MO Center= 1.6D-02, 1.6D-01, -8.1D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.868957 1 Zn dyy 35 -0.782445 1 Zn dzz
51 0.109367 1 Zn dyy 53 -0.095387 1 Zn dzz
30 -0.081981 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684405D-01
MO Center= 1.7D-02, 1.6D-01, 2.6D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658620 1 Zn dyz 52 0.205658 1 Zn dyz
46 0.035561 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665283D-01
MO Center= 1.7D-02, 1.6D-01, -6.6D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632930 1 Zn dxz 50 0.226949 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033178 3 S pz
141 -0.030393 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620942D-01
MO Center= -1.0D-02, 1.6D-01, 2.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875864 1 Zn dxx 35 -0.533345 1 Zn dzz
33 -0.379208 1 Zn dyy 124 -0.176221 2 S s
161 -0.163023 3 S s 48 0.105988 1 Zn dxx
123 0.086190 2 S s 53 -0.082397 1 Zn dzz
160 0.077821 3 S s 176 -0.065607 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738971D-01
MO Center= -3.1D-01, 1.6D-01, -1.0D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356565 1 Zn s 139 -0.321728 2 S px
176 0.262059 3 S px 3 0.176612 1 Zn s
125 0.170697 2 S s 136 -0.169971 2 S px
35 -0.158904 1 Zn dzz 162 0.157105 3 S s
33 -0.151752 1 Zn dyy 173 0.135224 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294947D-01
MO Center= 2.7D-01, 1.5D-01, -3.3D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418495 3 S px 139 0.366415 2 S px
173 0.209244 3 S px 136 0.190277 2 S px
142 0.152851 2 S px 179 0.149179 3 S px
166 -0.144650 3 S px 15 -0.129544 1 Zn px
162 0.130140 3 S s 129 -0.129184 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269762D-01
MO Center= 2.0D+00, 1.4D-01, 3.8D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616188 3 S py 174 0.296473 3 S py
180 0.262500 3 S py 167 -0.203042 3 S py
31 -0.186302 1 Zn dxy 164 -0.106837 3 S py
171 -0.079777 3 S py 189 -0.058812 3 S dxy
16 0.051406 1 Zn py 19 0.046275 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669127D-01
MO Center= 5.1D-01, 1.5D-01, -9.9D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452079 3 S pz 141 0.337939 2 S pz
181 0.242381 3 S pz 175 0.218085 3 S pz
144 0.198163 2 S pz 138 0.164463 2 S pz
168 -0.150785 3 S pz 131 -0.113674 2 S pz
17 0.095812 1 Zn pz 20 0.084884 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248478D-01
MO Center= -5.4D-01, 1.6D-01, -1.7D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466504 2 S pz 178 -0.369494 3 S pz
32 0.256775 1 Zn dxz 144 0.255587 2 S pz
138 0.227871 2 S pz 181 -0.184061 3 S pz
175 -0.179113 3 S pz 131 -0.156313 2 S pz
168 0.122908 3 S pz 128 -0.082915 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099613D-01
MO Center= -2.0D+00, 1.7D-01, 6.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563798 2 S py 143 0.334581 2 S py
137 0.274031 2 S py 130 -0.189681 2 S py
31 0.185413 1 Zn dxy 127 -0.100702 2 S py
134 -0.085185 2 S py 16 0.069050 1 Zn py
177 -0.067203 3 S py 19 0.060613 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593610D-01
MO Center= -4.3D-02, 1.6D-01, 3.9D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484370 1 Zn s 7 -0.363495 1 Zn s
139 0.325973 2 S px 176 -0.320472 3 S px
30 -0.290673 1 Zn dxx 142 0.240246 2 S px
124 0.214023 2 S s 179 -0.206939 3 S px
161 0.203300 3 S s 136 0.157908 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115979D-01
MO Center= -4.2D-02, 1.5D-01, -3.2D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587104 1 Zn py 16 0.397317 1 Zn py
19 0.332834 1 Zn py 140 -0.212670 2 S py
143 -0.206620 2 S py 177 -0.186886 3 S py
180 -0.163475 3 S py 189 -0.145507 3 S dxy
152 0.126870 2 S dxy 137 -0.099837 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055832D-01
MO Center= -3.2D-02, 1.6D-01, 2.8D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601113 1 Zn pz 17 0.392501 1 Zn pz
20 0.329124 1 Zn pz 144 -0.212703 2 S pz
141 -0.208952 2 S pz 178 -0.207801 3 S pz
181 -0.188430 3 S pz 153 0.133886 2 S dxz
190 -0.122448 3 S dxz 138 -0.098364 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264776D-01
MO Center= -8.7D-01, 1.6D-01, 1.9D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096474 2 S s 7 -0.977101 1 Zn s
8 0.889361 1 Zn s 4 0.605462 1 Zn s
169 0.564024 3 S s 133 0.348563 2 S px
142 0.291926 2 S px 5 0.236092 1 Zn s
179 -0.237129 3 S px 170 -0.230495 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164406D-01
MO Center= 5.0D-01, 1.6D-01, 2.4D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572356 1 Zn px 169 0.566096 3 S s
162 -0.347259 3 S s 125 0.270624 2 S s
132 -0.256357 2 S s 8 0.246302 1 Zn s
161 -0.244448 3 S s 24 0.236679 1 Zn px
124 0.216338 2 S s 7 -0.210822 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.917797D-02
MO Center= -1.5D-01, 1.6D-01, 1.9D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828766 1 Zn py 134 0.370762 2 S py
25 -0.303082 1 Zn py 171 0.253569 3 S py
16 -0.194320 1 Zn py 19 -0.160892 1 Zn py
189 0.121849 3 S dxy 152 -0.109204 2 S dxy
140 -0.102427 2 S py 177 -0.083820 3 S py
Vector 39 Occ=0.000000D+00 E=-8.850335D-02
MO Center= -4.4D-01, 1.6D-01, -3.6D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.841942 1 Zn pz 135 0.421988 2 S pz
26 -0.308733 1 Zn pz 17 -0.191408 1 Zn pz
172 0.186189 3 S pz 20 -0.158669 1 Zn pz
153 -0.118323 2 S dxz 141 -0.106159 2 S pz
190 0.095833 3 S dxz 178 -0.072310 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.145878D-02
MO Center= -9.7D-01, 1.6D-01, 3.7D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.590302 2 S px 132 0.959716 2 S s
169 -0.917846 3 S s 24 0.752599 1 Zn px
170 -0.609180 3 S px 179 0.444034 3 S px
7 0.403256 1 Zn s 8 -0.380723 1 Zn s
59 -0.372819 1 Zn dzz 57 -0.348158 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813206D-02
MO Center= 5.5D-02, 1.6D-01, 2.5D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216212 2 S py 171 -1.096539 3 S py
143 -0.375205 2 S py 180 0.283613 3 S py
55 0.199362 1 Zn dxy 140 -0.156824 2 S py
177 0.144528 3 S py 189 -0.102190 3 S dxy
137 -0.088094 2 S py 174 0.081830 3 S py
Vector 42 Occ=0.000000D+00 E=-5.607793D-02
MO Center= 1.0D-01, 1.5D-01, -9.9D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.300833 2 S pz 172 -1.039597 3 S pz
144 -0.398490 2 S pz 181 0.321904 3 S pz
29 -0.220160 1 Zn pz 56 0.185740 1 Zn dxz
141 -0.153058 2 S pz 178 0.141043 3 S pz
138 -0.088540 2 S pz 190 -0.082805 3 S dxz
Vector 43 Occ=0.000000D+00 E=-5.507630D-02
MO Center= 1.1D+00, 1.4D-01, 7.1D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.327615 2 S s 169 -5.180399 3 S s
24 4.403982 1 Zn px 170 2.491991 3 S px
133 2.105696 2 S px 142 0.641209 2 S px
27 0.499638 1 Zn px 179 0.424100 3 S px
15 0.365486 1 Zn px 59 0.208856 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984800D-02
MO Center= 5.1D-02, 1.6D-01, -3.7D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697262 1 Zn dyz 192 0.260761 3 S dyz
155 0.216207 2 S dyz 52 -0.164280 1 Zn dyz
40 -0.146307 1 Zn dyz 34 -0.121623 1 Zn dyz
186 0.066104 3 S dyz 149 0.054410 2 S dyz
116 -0.053987 1 Zn gyyyz 118 -0.054018 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947575D-02
MO Center= 5.2D-02, 1.5D-01, -2.7D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.174849 2 S s 59 -0.985652 1 Zn dzz
7 0.912290 1 Zn s 24 0.696420 1 Zn px
8 -0.680942 1 Zn s 57 0.659308 1 Zn dyy
169 -0.602041 3 S s 170 0.518371 3 S px
54 -0.295116 1 Zn dxx 133 0.235754 2 S px
Vector 46 Occ=0.000000D+00 E=-3.314878D-02
MO Center= -3.8D-01, 1.8D-01, 4.1D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129639 1 Zn s 8 -3.532346 1 Zn s
54 -1.616947 1 Zn dxx 132 1.594805 2 S s
169 1.421135 3 S s 57 -1.248914 1 Zn dyy
59 -0.915516 1 Zn dzz 142 0.794730 2 S px
179 -0.728073 3 S px 133 -0.564937 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944948D-02
MO Center= 7.4D-02, 1.5D-01, -7.5D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.829738 3 S py 134 1.783130 2 S py
28 -1.641675 1 Zn py 25 -0.557701 1 Zn py
180 -0.497716 3 S py 143 -0.493738 2 S py
189 0.126817 3 S dxy 177 -0.116966 3 S py
152 -0.115711 2 S dxy 140 -0.113443 2 S py
Vector 48 Occ=0.000000D+00 E=-1.899684D-02
MO Center= 3.7D-01, 1.5D-01, -4.8D-07, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366406 1 Zn px 169 -2.354742 3 S s
132 2.037851 2 S s 125 -0.985325 2 S s
162 0.787350 3 S s 170 -0.612688 3 S px
7 -0.522208 1 Zn s 133 -0.391536 2 S px
8 0.363020 1 Zn s 179 0.265078 3 S px
Vector 49 Occ=0.000000D+00 E=-1.794253D-02
MO Center= 2.6D-01, 1.6D-01, 1.1D-06, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979212 3 S pz 135 1.693077 2 S pz
29 -1.634122 1 Zn pz 181 -0.618899 3 S pz
26 -0.556912 1 Zn pz 144 -0.438006 2 S pz
178 -0.122464 3 S pz 153 -0.120521 2 S dxz
190 0.107096 3 S dxz 141 -0.102616 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.268651D-04
MO Center= 3.6D-02, 1.7D-01, 5.4D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317206 1 Zn dxy 180 -0.866188 3 S py
143 0.853062 2 S py 189 -0.425974 3 S dxy
152 -0.367415 2 S dxy 171 0.338188 3 S py
134 -0.289979 2 S py 31 -0.201877 1 Zn dxy
183 -0.145235 3 S dxy 146 -0.129410 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.886964D-03
MO Center= 3.0D-02, 1.6D-01, -7.4D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367948 1 Zn dxz 181 -0.888745 3 S pz
144 0.879961 2 S pz 153 -0.396650 2 S dxz
135 -0.379584 2 S pz 190 -0.364988 3 S dxz
172 0.245399 3 S pz 32 -0.195706 1 Zn dxz
147 -0.136251 2 S dxz 184 -0.131660 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.193472D-02
MO Center= -1.9D-01, 1.8D-01, 2.4D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.538739 1 Zn s 169 -9.319988 3 S s
132 -7.784914 2 S s 133 -3.972184 2 S px
170 3.785957 3 S px 8 -1.730311 1 Zn s
59 -1.021558 1 Zn dzz 57 -0.998048 1 Zn dyy
179 0.646302 3 S px 24 0.547924 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.852197D-02
MO Center= 3.4D-01, 1.5D-01, 1.3D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.107029 2 S s 24 5.901200 1 Zn px
169 -4.588407 3 S s 7 -3.317464 1 Zn s
142 1.909640 2 S px 179 1.798887 3 S px
27 1.500836 1 Zn px 162 -1.042447 3 S s
125 1.026067 2 S s 15 1.011067 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.640131D-02
MO Center= 4.7D-02, 1.4D-01, -1.1D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679783 1 Zn py 16 -0.906718 1 Zn py
19 -0.739091 1 Zn py 134 -0.702920 2 S py
171 -0.698451 3 S py 28 -0.625461 1 Zn py
13 -0.303382 1 Zn py 88 0.276536 1 Zn fyzz
86 0.274420 1 Zn fyyy 81 0.233392 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.843318D-02
MO Center= 3.1D-02, 1.6D-01, 9.5D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680257 1 Zn pz 17 -0.912862 1 Zn pz
20 -0.744105 1 Zn pz 172 -0.721920 3 S pz
135 -0.690881 2 S pz 29 -0.620507 1 Zn pz
14 -0.304983 1 Zn pz 89 0.277299 1 Zn fzzz
87 0.275181 1 Zn fyyz 82 0.236144 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.752348D-02
MO Center= -7.1D-01, 1.6D-01, 3.0D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.239125 1 Zn px 169 -15.850192 3 S s
132 14.417955 2 S s 133 5.395640 2 S px
170 5.264503 3 S px 7 2.381109 1 Zn s
18 -0.972015 1 Zn px 179 0.758678 3 S px
27 0.733553 1 Zn px 162 -0.727849 3 S s
Vector 57 Occ=0.000000D+00 E= 9.758663D-02
MO Center= 7.8D-01, 1.5D-01, 3.8D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.661207 1 Zn s 169 3.678378 3 S s
24 -3.281619 1 Zn px 170 -2.725419 3 S px
162 -2.631574 3 S s 125 -2.595164 2 S s
59 -2.533058 1 Zn dzz 132 -2.529296 2 S s
57 -2.479215 1 Zn dyy 142 -2.310876 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679770D-01
MO Center= 5.7D-01, 1.5D-01, -2.7D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323612 3 S py 171 -1.899745 3 S py
143 -1.754411 2 S py 134 1.278001 2 S py
177 -0.711278 3 S py 140 0.593787 2 S py
189 0.248809 3 S dxy 49 -0.163209 1 Zn dxy
28 0.144133 1 Zn py 174 -0.110979 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747879D-01
MO Center= -7.7D-01, 1.6D-01, 4.4D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.420621 2 S pz 135 -1.950933 2 S pz
181 -1.645066 3 S pz 172 1.176232 3 S pz
141 -0.775986 2 S pz 178 0.550402 3 S pz
153 -0.231786 2 S dxz 29 0.179590 1 Zn pz
50 0.165024 1 Zn dxz 138 -0.115369 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761453D-01
MO Center= -1.6D-01, 1.5D-01, -4.2D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.880990 1 Zn s 54 -7.409667 1 Zn dxx
59 -3.615967 1 Zn dzz 57 -3.537276 1 Zn dyy
142 3.497363 2 S px 179 -3.077739 3 S px
8 -2.829220 1 Zn s 162 2.781376 3 S s
125 2.698523 2 S s 132 2.521939 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775114D-01
MO Center= 8.0D-01, 1.5D-01, 4.4D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291402 3 S dyz 155 -0.842130 2 S dyz
186 0.285827 3 S dyz 58 -0.206035 1 Zn dyz
149 -0.181939 2 S dyz 84 0.161460 1 Zn fxyz
52 0.025938 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795731D-01
MO Center= 5.6D-01, 1.5D-01, -9.9D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.098531 1 Zn s 54 -2.960108 1 Zn dxx
57 -1.833982 1 Zn dyy 59 -1.656329 1 Zn dzz
142 1.321173 2 S px 8 -1.218389 1 Zn s
162 0.931685 3 S s 125 0.922362 2 S s
179 -0.812362 3 S px 133 -0.698144 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933237D-01
MO Center= -5.8D-01, 1.7D-01, 5.9D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280836 2 S py 134 2.208994 2 S py
171 1.773445 3 S py 180 -1.625403 3 S py
28 -0.914461 1 Zn py 140 0.666255 2 S py
152 0.614919 2 S dxy 189 -0.598306 3 S dxy
177 0.449407 3 S py 25 -0.231549 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.024994D-01
MO Center= 7.2D-01, 1.5D-01, -3.5D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393214 3 S pz 172 2.295430 3 S pz
135 1.713487 2 S pz 144 -1.611835 2 S pz
29 -0.910008 1 Zn pz 178 0.694040 3 S pz
190 -0.582436 3 S dxz 153 0.552831 2 S dxz
141 0.462526 2 S pz 26 -0.232522 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262737D-01
MO Center= -8.6D-01, 1.6D-01, -1.2D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293926 2 S dyz 192 0.831730 3 S dyz
58 -0.724181 1 Zn dyz 149 0.289794 2 S dyz
186 0.190803 3 S dyz 52 0.071585 1 Zn dyz
40 0.052575 1 Zn dyz 84 -0.031804 1 Zn fxyz
109 0.027645 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271297D-01
MO Center= -8.3D-01, 1.6D-01, 1.9D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.130294 3 S s 7 -0.852524 1 Zn s
24 -0.781421 1 Zn px 156 0.645871 2 S dzz
154 -0.639388 2 S dyy 57 0.519017 1 Zn dyy
132 -0.465715 2 S s 179 -0.446621 3 S px
191 -0.420271 3 S dyy 193 0.409566 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409455D-01
MO Center= 4.4D-01, 1.6D-01, -1.8D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561336 1 Zn px 169 -14.171392 3 S s
132 12.313514 2 S s 179 4.246648 3 S px
142 3.516036 2 S px 162 -1.770220 3 S s
27 1.673326 1 Zn px 170 1.530749 3 S px
133 1.339776 2 S px 125 1.032004 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621405D-01
MO Center= 5.9D-02, 1.6D-01, 1.9D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.594935 3 S py 143 1.430111 2 S py
171 -1.220869 3 S py 134 -1.151687 2 S py
189 -0.935051 3 S dxy 152 0.879932 2 S dxy
16 -0.477646 1 Zn py 28 0.449114 1 Zn py
140 -0.421529 2 S py 177 -0.412797 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745315D-01
MO Center= -1.2D-01, 1.6D-01, -4.6D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.469015 2 S pz 181 1.359456 3 S pz
172 -1.096002 3 S pz 135 -1.081437 2 S pz
153 1.000559 2 S dxz 190 -0.871133 3 S dxz
17 -0.467569 1 Zn pz 178 -0.410125 3 S pz
29 0.406903 1 Zn pz 141 -0.383958 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864914D-01
MO Center= -2.9D-01, 1.6D-01, 2.5D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.455193 1 Zn s 169 -8.630433 3 S s
132 -6.334357 2 S s 170 3.525225 3 S px
125 3.410589 2 S s 59 -2.742857 1 Zn dzz
57 -2.717019 1 Zn dyy 133 -2.466903 2 S px
24 2.003900 1 Zn px 124 -1.287823 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016060D-01
MO Center= 2.3D-01, 1.6D-01, 2.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.214383 1 Zn px 132 7.541283 2 S s
162 -6.483464 3 S s 125 5.987463 2 S s
169 -4.628785 3 S s 7 -3.762635 1 Zn s
133 2.726192 2 S px 161 1.927631 3 S s
124 -1.548873 2 S s 188 1.536493 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682134D-01
MO Center= -9.8D-02, 1.5D-01, -5.0D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699255 1 Zn dxy 180 -1.672190 3 S py
143 1.628183 2 S py 49 -1.256720 1 Zn dxy
152 1.015414 2 S dxy 189 0.916099 3 S dxy
31 0.577238 1 Zn dxy 171 0.526709 3 S py
134 -0.519463 2 S py 37 -0.340853 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778687D-01
MO Center= 1.9D-01, 1.6D-01, 4.5D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680363 1 Zn dxz 181 -1.723888 3 S pz
144 1.532568 2 S pz 50 -1.297009 1 Zn dxz
190 1.020249 3 S dxz 153 0.901799 2 S dxz
32 0.599179 1 Zn dxz 172 0.557888 3 S pz
135 -0.463961 2 S pz 38 -0.347063 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966193D-01
MO Center= 1.7D-02, 1.6D-01, 8.3D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.781886 1 Zn dxx 4 2.594620 1 Zn s
5 2.494528 1 Zn s 169 -2.037141 3 S s
59 1.805771 1 Zn dzz 57 1.793179 1 Zn dyy
132 -1.640677 2 S s 170 1.240809 3 S px
133 -1.070068 2 S px 162 -0.905712 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002317D-01
MO Center= 1.6D-02, 1.6D-01, -1.5D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710152 1 Zn dyz 58 -1.551049 1 Zn dyz
34 -1.364285 1 Zn dyz 40 0.659596 1 Zn dyz
109 0.275795 1 Zn gxxyz 116 0.275304 1 Zn gyyyz
118 0.274985 1 Zn gyzzz 46 -0.218780 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032022 0.299270 0.000000 -0.000010 0.000048 -0.000000
2 S -4.187677 0.316948 0.000000 0.000000 -0.000024 -0.000000
3 S 4.155655 0.269878 0.000000 0.000010 -0.000025 0.000000
atom: 3 xyz: 3(+) wall time: 73110.4 date: Thu Mar 31 01:24:03 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2575.577854413257
One electron energy = -4088.047455660955
Coulomb energy = 1373.916970991418
Exchange-Corr. energy = -122.281989813046
Nuclear repulsion energy = 260.834620069326
Numeric. integr. density = 60.999999960682
Total iterative time = 82.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.707613D-01
MO Center= -2.0D+00, 1.7D-01, 2.5D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714334 2 S s 123 -0.361418 2 S s
125 0.277057 2 S s 122 -0.220540 2 S s
30 0.136458 1 Zn dxx 121 0.102394 2 S s
154 0.063870 2 S dyy 33 -0.061175 1 Zn dyy
35 -0.061464 1 Zn dzz 139 0.056241 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947303D-01
MO Center= 1.8D+00, 1.5D-01, 4.5D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658245 3 S s 160 -0.341207 3 S s
162 0.296664 3 S s 159 -0.214084 3 S s
30 0.209490 1 Zn dxx 33 -0.101374 1 Zn dyy
124 -0.100789 2 S s 158 0.098787 3 S s
35 -0.098106 1 Zn dzz 188 0.069261 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715697D-01
MO Center= 1.2D-02, 1.6D-01, -3.9D-05, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631378 1 Zn dxz 50 0.221750 1 Zn dxz
141 -0.042660 2 S pz 178 0.034302 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708280D-01
MO Center= 6.0D-03, 1.6D-01, 1.9D-05, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631336 1 Zn dxy 49 0.224344 1 Zn dxy
140 -0.047889 2 S py 43 0.033789 1 Zn dxy
177 0.025418 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689540D-01
MO Center= 1.9D-02, 1.6D-01, 7.0D-06, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884759 1 Zn dyy 35 -0.758519 1 Zn dzz
30 -0.120235 1 Zn dxx 51 0.111256 1 Zn dyy
53 -0.091265 1 Zn dzz 161 0.028218 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688605D-01
MO Center= 1.7D-02, 1.6D-01, 5.8D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658891 1 Zn dyz 52 0.204351 1 Zn dyz
46 0.035394 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641200D-01
MO Center= 1.0D-01, 1.6D-01, 5.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872924 1 Zn dxx 35 -0.565853 1 Zn dzz
33 -0.339027 1 Zn dyy 161 -0.197460 3 S s
124 -0.124022 2 S s 48 0.103821 1 Zn dxx
160 0.096378 3 S s 53 -0.084957 1 Zn dzz
139 0.082632 2 S px 159 0.062276 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842197D-01
MO Center= -1.2D+00, 1.6D-01, 5.5D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437625 2 S px 4 -0.337299 1 Zn s
136 0.217250 2 S px 125 -0.193381 2 S s
3 -0.164022 1 Zn s 35 0.162348 1 Zn dzz
33 0.153420 1 Zn dyy 129 -0.150956 2 S px
176 -0.144986 3 S px 162 -0.141902 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616306D-01
MO Center= -2.1D+00, 1.7D-01, 5.2D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631317 2 S py 137 0.304802 2 S py
143 0.249462 2 S py 130 -0.207472 2 S py
31 0.194439 1 Zn dxy 127 -0.109011 2 S py
134 -0.076909 2 S py 152 0.056019 2 S dxy
16 0.036987 1 Zn py 19 0.033704 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461417D-01
MO Center= -2.1D+00, 1.7D-01, 1.2D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620487 2 S pz 138 0.301327 2 S pz
144 0.259747 2 S pz 131 -0.204761 2 S pz
32 0.169481 1 Zn dxz 128 -0.107765 2 S pz
135 -0.079258 2 S pz 178 0.060607 3 S pz
153 0.053908 2 S dxz 181 0.042909 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.310061D-01
MO Center= 1.1D+00, 1.5D-01, 3.5D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454188 3 S px 139 0.288773 2 S px
173 0.234928 3 S px 179 0.171721 3 S px
166 -0.161499 3 S px 162 0.143721 3 S s
4 0.141952 1 Zn s 136 0.141269 2 S px
161 0.132469 3 S s 15 -0.116265 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900589D-01
MO Center= 2.0D+00, 1.5D-01, 4.8D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595672 3 S pz 175 0.291745 3 S pz
181 0.285724 3 S pz 32 -0.204521 1 Zn dxz
168 -0.198786 3 S pz 165 -0.105006 3 S pz
141 -0.083465 2 S pz 172 -0.079314 3 S pz
17 0.051717 1 Zn pz 190 -0.048457 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926707D-01
MO Center= 2.0D+00, 1.5D-01, 4.8D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556170 3 S py 180 0.331249 3 S py
174 0.268435 3 S py 167 -0.187039 3 S py
31 -0.178022 1 Zn dxy 164 -0.099199 3 S py
16 0.083320 1 Zn py 171 -0.083180 3 S py
19 0.073101 1 Zn py 140 -0.050931 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626896D-01
MO Center= -5.3D-02, 1.6D-01, -3.0D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474387 1 Zn s 139 0.322888 2 S px
176 -0.322949 3 S px 7 -0.320233 1 Zn s
30 -0.279269 1 Zn dxx 124 0.227857 2 S s
142 0.227209 2 S px 179 -0.207328 3 S px
161 0.192314 3 S s 173 -0.157979 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108388D-01
MO Center= -2.3D-02, 1.6D-01, 4.2D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585968 1 Zn pz 17 0.392201 1 Zn pz
20 0.329382 1 Zn pz 178 -0.191848 3 S pz
141 -0.178358 2 S pz 144 -0.162259 2 S pz
181 -0.161551 3 S pz 153 0.160589 2 S dxz
190 -0.130416 3 S dxz 175 -0.091169 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106441D-01
MO Center= 9.7D-03, 1.6D-01, 1.7D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587525 1 Zn py 16 0.391327 1 Zn py
19 0.327764 1 Zn py 177 -0.221572 3 S py
180 -0.193287 3 S py 140 -0.177510 2 S py
152 0.169514 2 S dxy 143 -0.167128 2 S py
189 -0.112672 3 S dxy 174 -0.103467 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293542D-01
MO Center= -1.4D+00, 1.6D-01, -1.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.396882 2 S s 7 -1.084052 1 Zn s
8 0.799346 1 Zn s 4 0.599542 1 Zn s
133 0.411298 2 S px 169 0.379441 3 S s
142 0.347163 2 S px 5 0.252382 1 Zn s
24 0.220519 1 Zn px 124 -0.213023 2 S s
Vector 37 Occ=0.000000D+00 E=-1.170020D-01
MO Center= 9.0D-01, 1.5D-01, 1.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545819 1 Zn px 169 0.500457 3 S s
8 0.404968 1 Zn s 162 -0.370202 3 S s
24 0.323192 1 Zn px 7 -0.274169 1 Zn s
161 -0.230344 3 S s 4 0.222488 1 Zn s
125 0.222024 2 S s 124 0.217302 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021446D-02
MO Center= -8.2D-01, 1.6D-01, 4.8D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785691 1 Zn py 134 0.514734 2 S py
25 -0.319607 1 Zn py 16 -0.188268 1 Zn py
152 -0.165952 2 S dxy 19 -0.155745 1 Zn py
171 0.150305 3 S py 140 -0.121303 2 S py
55 0.103037 1 Zn dxy 189 0.083247 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.965082D-02
MO Center= -6.2D-01, 1.6D-01, 3.0D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804321 1 Zn pz 135 0.474802 2 S pz
26 -0.339460 1 Zn pz 17 -0.186450 1 Zn pz
172 0.186313 3 S pz 20 -0.154419 1 Zn pz
153 -0.150850 2 S dxz 141 -0.114599 2 S pz
190 0.098630 3 S dxz 178 -0.071521 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240991D-02
MO Center= -1.3D+00, 1.6D-01, 2.0D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675148 2 S px 132 1.466118 2 S s
169 -1.353729 3 S s 24 1.169070 1 Zn px
7 0.568168 1 Zn s 8 -0.513722 1 Zn s
179 0.488531 3 S px 59 -0.402620 1 Zn dzz
170 -0.389632 3 S px 57 -0.345371 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.936190D-02
MO Center= 2.4D-01, 1.6D-01, -1.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230265 2 S pz 172 -1.006689 3 S pz
144 -0.307551 2 S pz 181 0.285791 3 S pz
29 -0.266198 1 Zn pz 56 0.194628 1 Zn dxz
141 -0.149963 2 S pz 178 0.144355 3 S pz
153 -0.093343 2 S dxz 138 -0.086194 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849754D-02
MO Center= 2.5D-01, 1.6D-01, 2.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274710 2 S py 171 -0.937373 3 S py
28 -0.381301 1 Zn py 143 -0.302982 2 S py
180 0.298240 3 S py 55 0.200655 1 Zn dxy
140 -0.149102 2 S py 177 0.147967 3 S py
152 -0.103119 2 S dxy 137 -0.086902 2 S py
Vector 43 Occ=0.000000D+00 E=-5.648382D-02
MO Center= 1.5D+00, 1.5D-01, 1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.285740 2 S s 169 -4.805028 3 S s
24 4.198267 1 Zn px 170 2.530839 3 S px
133 1.767605 2 S px 142 0.798725 2 S px
27 0.557904 1 Zn px 8 -0.395957 1 Zn s
15 0.370642 1 Zn px 125 0.304697 2 S s
Vector 44 Occ=0.000000D+00 E=-4.261243D-02
MO Center= -1.1D-01, 1.6D-01, 7.6D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663966 1 Zn dyz 155 0.363856 2 S dyz
192 0.203378 3 S dyz 52 -0.166801 1 Zn dyz
40 -0.145953 1 Zn dyz 34 -0.115979 1 Zn dyz
149 0.088283 2 S dyz 116 -0.053950 1 Zn gyyyz
118 -0.053995 1 Zn gyzzz 186 0.053662 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208599D-02
MO Center= -1.3D-01, 1.6D-01, 1.1D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854468 1 Zn dyy 59 -0.799187 1 Zn dzz
132 -0.746891 2 S s 169 0.538228 3 S s
24 -0.485306 1 Zn px 133 -0.310241 2 S px
170 -0.255438 3 S px 156 -0.186587 2 S dzz
154 0.175444 2 S dyy 27 -0.101526 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475216D-02
MO Center= -6.3D-01, 1.6D-01, -1.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.403428 1 Zn s 8 -3.547151 1 Zn s
169 1.849637 3 S s 54 -1.608351 1 Zn dxx
59 -1.144430 1 Zn dzz 57 -1.120724 1 Zn dyy
133 -0.976584 2 S px 132 0.922610 2 S s
142 0.735496 2 S px 179 -0.724168 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138118D-02
MO Center= 6.0D-01, 1.6D-01, -6.8D-03, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.399906 3 S s 27 2.326958 1 Zn px
132 2.110065 2 S s 7 -1.262617 1 Zn s
125 -1.038099 2 S s 162 0.716216 3 S s
170 -0.687457 3 S px 8 0.670277 1 Zn s
54 0.435134 1 Zn dxx 179 0.356128 3 S px
Vector 48 Occ=0.000000D+00 E=-2.002737D-02
MO Center= 2.4D-01, 1.6D-01, 2.0D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961417 3 S pz 29 -1.630333 1 Zn pz
135 1.557831 2 S pz 181 -0.642165 3 S pz
26 -0.515549 1 Zn pz 144 -0.305459 2 S pz
56 0.206203 1 Zn dxz 153 -0.165762 2 S dxz
178 -0.126730 3 S pz 141 -0.096716 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894551D-02
MO Center= 3.7D-01, 1.5D-01, -7.0D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054806 3 S py 28 -1.610321 1 Zn py
134 1.449406 2 S py 180 -0.740927 3 S py
25 -0.501832 1 Zn py 55 0.278795 1 Zn dxy
143 -0.237016 2 S py 152 -0.185695 2 S dxy
177 -0.143161 3 S py 174 -0.092524 3 S py
Vector 50 Occ=0.000000D+00 E=-1.938097D-03
MO Center= 6.0D-02, 1.6D-01, 6.9D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.260150 1 Zn dxy 143 0.850107 2 S py
180 -0.797051 3 S py 134 -0.586572 2 S py
152 -0.481044 2 S dxy 189 -0.323839 3 S dxy
25 0.260518 1 Zn py 31 -0.196410 1 Zn dxy
28 0.175520 1 Zn py 146 -0.154588 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.620607D-03
MO Center= 4.3D-02, 1.6D-01, -7.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267670 1 Zn dxz 144 0.846734 2 S pz
181 -0.814824 3 S pz 135 -0.489960 2 S pz
153 -0.457000 2 S dxz 190 -0.368480 3 S dxz
32 -0.195699 1 Zn dxz 147 -0.149470 2 S dxz
29 0.136758 1 Zn pz 26 0.134027 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163552D-02
MO Center= -8.7D-02, 1.6D-01, -1.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.405501 1 Zn s 169 -9.897296 3 S s
132 -7.162564 2 S s 170 3.922672 3 S px
133 -3.794793 2 S px 8 -1.682666 1 Zn s
24 1.072553 1 Zn px 57 -1.007445 1 Zn dyy
59 -0.987943 1 Zn dzz 179 0.689044 3 S px
Vector 53 Occ=0.000000D+00 E= 3.517244D-02
MO Center= 3.1D-01, 1.6D-01, 3.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.338023 2 S s 24 5.118639 1 Zn px
7 -4.081962 1 Zn s 169 -3.864617 3 S s
142 1.872078 2 S px 179 1.699006 3 S px
27 1.463137 1 Zn px 125 1.094374 2 S s
170 -1.068725 3 S px 15 0.987590 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674729D-02
MO Center= 1.6D-02, 1.5D-01, 8.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677920 1 Zn py 16 -0.911374 1 Zn py
171 -0.753858 3 S py 19 -0.742710 1 Zn py
134 -0.665530 2 S py 28 -0.614474 1 Zn py
13 -0.304385 1 Zn py 88 0.278234 1 Zn fyzz
86 0.275598 1 Zn fyyy 81 0.236054 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.820965D-02
MO Center= 2.4D-02, 1.6D-01, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684448 1 Zn pz 17 -0.910101 1 Zn pz
20 -0.741639 1 Zn pz 172 -0.741510 3 S pz
135 -0.689355 2 S pz 29 -0.603996 1 Zn pz
14 -0.304253 1 Zn pz 89 0.278259 1 Zn fzzz
87 0.275691 1 Zn fyyz 82 0.235575 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.411883D-02
MO Center= -1.7D+00, 1.7D-01, 9.6D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.281128 1 Zn px 132 14.269911 2 S s
169 -14.282272 3 S s 133 5.593422 2 S px
170 4.267420 3 S px 7 2.175527 1 Zn s
162 -1.329283 3 S s 179 1.243950 3 S px
59 -1.036649 1 Zn dzz 57 -1.001641 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864113D-02
MO Center= 1.8D+00, 1.5D-01, 6.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.983225 3 S s 24 6.795796 1 Zn px
132 5.721258 2 S s 170 3.891749 3 S px
7 -2.996491 1 Zn s 162 2.445866 3 S s
125 2.349699 2 S s 57 2.280211 1 Zn dyy
59 2.283817 1 Zn dzz 142 2.103860 2 S px
Vector 58 Occ=0.000000D+00 E= 1.343063D-01
MO Center= -1.6D+00, 1.7D-01, 7.3D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451752 2 S dyz 58 -0.495781 1 Zn dyz
192 -0.439047 3 S dyz 149 0.332728 2 S dyz
84 -0.126812 1 Zn fxyz 186 -0.093461 3 S dyz
52 0.039701 1 Zn dyz 40 0.036346 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.349126D-01
MO Center= -1.7D+00, 1.7D-01, 7.3D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744899 2 S dyy 156 -0.708235 2 S dzz
7 0.539639 1 Zn s 57 -0.417987 1 Zn dyy
142 -0.255052 2 S px 169 -0.244120 3 S s
162 -0.234437 3 S s 193 0.228098 3 S dzz
179 0.220563 3 S px 4 -0.201163 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587723D-01
MO Center= -1.8D+00, 1.6D-01, 4.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758341 2 S py 134 -2.449919 2 S py
140 -0.815872 2 S py 180 -0.811603 3 S py
28 0.482550 1 Zn py 171 0.394897 3 S py
152 -0.391127 2 S dxy 177 0.332623 3 S py
49 0.147852 1 Zn dxy 25 0.132212 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619202D-01
MO Center= -1.4D+00, 1.6D-01, 5.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.640553 2 S pz 135 -2.268633 2 S pz
181 -1.202236 3 S pz 141 -0.791394 2 S pz
172 0.759061 3 S pz 178 0.421524 3 S pz
29 0.356116 1 Zn pz 153 -0.332843 2 S dxz
50 0.149484 1 Zn dxz 138 -0.124681 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755321D-01
MO Center= -4.4D-01, 1.6D-01, 7.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.616652 1 Zn s 54 -7.933593 1 Zn dxx
57 -3.917948 1 Zn dyy 59 -3.902423 1 Zn dzz
142 3.704293 2 S px 179 -3.157594 3 S px
8 -3.042913 1 Zn s 162 3.045962 3 S s
125 2.575215 2 S s 132 2.389550 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924385D-01
MO Center= 1.3D+00, 1.5D-01, -2.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575572 3 S pz 172 2.408657 3 S pz
135 1.283067 2 S pz 144 -1.012660 2 S pz
29 -0.852434 1 Zn pz 178 0.729886 3 S pz
190 -0.634320 3 S dxz 153 0.593788 2 S dxz
141 0.275696 2 S pz 56 0.219097 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988977D-01
MO Center= 1.6D+00, 1.5D-01, 4.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730330 3 S py 171 -2.443651 3 S py
134 -0.936113 2 S py 177 -0.797558 3 S py
28 0.779757 1 Zn py 189 0.616269 3 S dxy
152 -0.589616 2 S dxy 143 0.574259 2 S py
55 -0.370740 1 Zn dxy 25 0.183207 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234233D-01
MO Center= 1.7D+00, 1.5D-01, 3.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483506 3 S dyz 58 -0.664741 1 Zn dyz
155 0.409468 2 S dyz 186 0.328659 3 S dyz
149 0.101294 2 S dyz 84 0.092691 1 Zn fxyz
52 0.071547 1 Zn dyz 40 0.049250 1 Zn dyz
109 0.025737 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274162D-01
MO Center= 1.8D+00, 1.5D-01, 3.8D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.221919 3 S s 7 -0.938920 1 Zn s
24 -0.938317 1 Zn px 193 -0.755693 3 S dzz
191 0.723141 3 S dyy 132 -0.644326 2 S s
59 0.564604 1 Zn dzz 179 -0.509149 3 S px
142 -0.309681 2 S px 156 -0.195838 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400686D-01
MO Center= 4.3D-01, 1.6D-01, -2.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.585662 1 Zn px 169 -14.290257 3 S s
132 12.262979 2 S s 179 4.266420 3 S px
142 3.502345 2 S px 162 -1.851460 3 S s
27 1.677698 1 Zn px 170 1.574088 3 S px
133 1.307407 2 S px 54 0.997957 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.573029D-01
MO Center= -1.7D-01, 1.6D-01, 6.3D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683500 2 S pz 181 1.448200 3 S pz
172 -1.255771 3 S pz 135 -1.247585 2 S pz
153 0.987799 2 S dxz 190 -0.764126 3 S dxz
56 0.484179 1 Zn dxz 17 -0.479477 1 Zn pz
29 0.475155 1 Zn pz 178 -0.455887 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574881D-01
MO Center= -2.5D-01, 1.6D-01, 2.3D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770895 2 S py 180 1.376624 3 S py
134 -1.264055 2 S py 171 -1.260648 3 S py
152 1.029264 2 S dxy 55 0.774661 1 Zn dxy
189 -0.677820 3 S dxy 177 -0.487561 3 S py
28 0.482781 1 Zn py 16 -0.465222 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796580D-01
MO Center= -4.6D-01, 1.6D-01, -1.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.194077 1 Zn s 169 -9.691224 3 S s
125 4.892703 2 S s 24 4.833755 1 Zn px
132 -3.934246 2 S s 170 3.928394 3 S px
57 -2.593069 1 Zn dyy 59 -2.589742 1 Zn dzz
124 -1.660690 2 S s 133 -1.575517 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025076D-01
MO Center= 5.0D-01, 1.6D-01, -4.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.357645 1 Zn px 132 9.019506 2 S s
7 -8.267783 1 Zn s 162 -6.233190 3 S s
125 5.059387 2 S s 133 3.211892 2 S px
169 -2.205309 3 S s 161 1.958789 3 S s
188 1.600174 3 S dxx 57 1.314381 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679723D-01
MO Center= 3.5D-01, 1.6D-01, 8.1D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684687 1 Zn dxz 181 -1.784966 3 S pz
144 1.515294 2 S pz 50 -1.230295 1 Zn dxz
190 1.082446 3 S dxz 153 0.839349 2 S dxz
172 0.597156 3 S pz 32 0.564300 1 Zn dxz
135 -0.453592 2 S pz 38 -0.335466 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711870D-01
MO Center= 5.5D-01, 1.5D-01, 1.3D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624320 1 Zn dxy 180 -1.804463 3 S py
143 1.433477 2 S py 49 -1.250169 1 Zn dxy
189 1.148060 3 S dxy 152 0.746679 2 S dxy
171 0.616092 3 S py 31 0.577279 1 Zn dxy
134 -0.411333 2 S py 37 -0.336566 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.901003D-01
MO Center= -1.5D-01, 1.6D-01, 2.1D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.504325 1 Zn dxx 4 2.559341 1 Zn s
5 2.405457 1 Zn s 169 -2.128905 3 S s
132 -1.789165 2 S s 57 1.670603 1 Zn dyy
59 1.648486 1 Zn dzz 133 -1.258437 2 S px
170 1.237523 3 S px 162 -0.999207 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019507D-01
MO Center= 1.6D-02, 1.6D-01, 1.9D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709815 1 Zn dyz 58 -1.548052 1 Zn dyz
34 -1.363284 1 Zn dyz 40 0.659046 1 Zn dyz
109 0.275759 1 Zn gxxyz 116 0.275372 1 Zn gyyyz
118 0.274999 1 Zn gyzzz 46 -0.218603 1 Zn dyz
103 0.025126 1 Zn gyzzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.250190D-01
MO Center= 1.5D+00, 1.5D-01, 4.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638154 3 S s 160 -0.328553 3 S s
162 0.275964 3 S s 30 0.225907 1 Zn dxx
159 -0.202844 3 S s 124 0.192845 2 S s
35 -0.105458 1 Zn dzz 33 -0.104381 1 Zn dyy
123 -0.101407 2 S s 125 0.098795 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951748D-01
MO Center= -1.5D+00, 1.6D-01, 6.5D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632118 2 S s 123 -0.326904 2 S s
125 0.281967 2 S s 161 -0.252743 3 S s
122 -0.208591 2 S s 160 0.127662 3 S s
30 0.124305 1 Zn dxx 121 0.095911 2 S s
162 -0.089961 3 S s 159 0.079355 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703208D-01
MO Center= 2.4D-02, 1.6D-01, 3.6D-05, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631727 1 Zn dxy 49 0.226220 1 Zn dxy
177 0.043114 3 S py 43 0.033911 1 Zn dxy
140 -0.025696 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684944D-01
MO Center= 1.6D-02, 1.6D-01, 1.5D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.868991 1 Zn dyy 35 -0.782444 1 Zn dzz
51 0.109372 1 Zn dyy 53 -0.095387 1 Zn dzz
30 -0.082016 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684389D-01
MO Center= 1.7D-02, 1.6D-01, 5.7D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658619 1 Zn dyz 52 0.205657 1 Zn dyz
46 0.035561 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665270D-01
MO Center= 1.7D-02, 1.6D-01, -7.2D-05, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632932 1 Zn dxz 50 0.226950 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033179 3 S pz
141 -0.030393 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620930D-01
MO Center= -1.0D-02, 1.6D-01, 4.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875880 1 Zn dxx 35 -0.533348 1 Zn dzz
33 -0.379221 1 Zn dyy 124 -0.176220 2 S s
161 -0.163027 3 S s 48 0.105987 1 Zn dxx
123 0.086190 2 S s 53 -0.082399 1 Zn dzz
160 0.077823 3 S s 176 -0.065610 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738976D-01
MO Center= -3.1D-01, 1.6D-01, 1.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356565 1 Zn s 139 -0.321726 2 S px
176 0.262062 3 S px 3 0.176613 1 Zn s
125 0.170695 2 S s 136 -0.169969 2 S px
35 -0.158905 1 Zn dzz 162 0.157106 3 S s
33 -0.151758 1 Zn dyy 173 0.135227 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294955D-01
MO Center= 2.7D-01, 1.6D-01, 2.7D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418538 3 S px 139 0.366428 2 S px
173 0.209265 3 S px 136 0.190286 2 S px
142 0.152854 2 S px 179 0.149199 3 S px
166 -0.144664 3 S px 15 -0.129546 1 Zn px
162 0.130135 3 S s 129 -0.129190 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269771D-01
MO Center= 2.0D+00, 1.5D-01, 5.0D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616233 3 S py 174 0.296494 3 S py
180 0.262518 3 S py 167 -0.203057 3 S py
31 -0.186320 1 Zn dxy 164 -0.106845 3 S py
171 -0.079782 3 S py 189 -0.058825 3 S dxy
16 0.051405 1 Zn py 19 0.046274 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669140D-01
MO Center= 5.1D-01, 1.6D-01, 2.8D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452080 3 S pz 141 0.337934 2 S pz
181 0.242383 3 S pz 175 0.218086 3 S pz
144 0.198158 2 S pz 138 0.164460 2 S pz
168 -0.150786 3 S pz 131 -0.113672 2 S pz
17 0.095811 1 Zn pz 20 0.084884 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248480D-01
MO Center= -5.4D-01, 1.6D-01, 1.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466508 2 S pz 178 -0.369486 3 S pz
32 0.256779 1 Zn dxz 144 0.255590 2 S pz
138 0.227873 2 S pz 181 -0.184061 3 S pz
175 -0.179110 3 S pz 131 -0.156314 2 S pz
168 0.122906 3 S pz 128 -0.082916 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099619D-01
MO Center= -2.0D+00, 1.7D-01, 3.6D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563797 2 S py 143 0.334582 2 S py
137 0.274031 2 S py 130 -0.189680 2 S py
31 0.185414 1 Zn dxy 127 -0.100702 2 S py
134 -0.085186 2 S py 16 0.069050 1 Zn py
177 -0.067207 3 S py 19 0.060613 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593580D-01
MO Center= -4.3D-02, 1.6D-01, -2.9D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484374 1 Zn s 7 -0.363459 1 Zn s
139 0.325972 2 S px 176 -0.320477 3 S px
30 -0.290681 1 Zn dxx 142 0.240260 2 S px
124 0.214026 2 S s 179 -0.206969 3 S px
161 0.203300 3 S s 136 0.157906 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115982D-01
MO Center= -4.2D-02, 1.6D-01, 8.5D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587110 1 Zn py 16 0.397328 1 Zn py
19 0.332843 1 Zn py 140 -0.212667 2 S py
143 -0.206625 2 S py 177 -0.186905 3 S py
180 -0.163470 3 S py 189 -0.145525 3 S dxy
152 0.126869 2 S dxy 137 -0.099836 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055817D-01
MO Center= -3.2D-02, 1.6D-01, 4.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601107 1 Zn pz 17 0.392500 1 Zn pz
20 0.329122 1 Zn pz 144 -0.212701 2 S pz
141 -0.208951 2 S pz 178 -0.207799 3 S pz
181 -0.188449 3 S pz 153 0.133886 2 S dxz
190 -0.122448 3 S dxz 138 -0.098363 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264776D-01
MO Center= -8.7D-01, 1.6D-01, -4.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096780 2 S s 7 -0.977553 1 Zn s
8 0.889503 1 Zn s 4 0.605440 1 Zn s
169 0.563558 3 S s 133 0.348768 2 S px
142 0.291848 2 S px 5 0.236127 1 Zn s
179 -0.236998 3 S px 170 -0.230431 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164348D-01
MO Center= 5.0D-01, 1.6D-01, 1.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572450 1 Zn px 169 0.565320 3 S s
162 -0.347385 3 S s 125 0.270562 2 S s
132 -0.255788 2 S s 8 0.246462 1 Zn s
161 -0.244432 3 S s 24 0.237370 1 Zn px
124 0.216322 2 S s 7 -0.210614 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.918365D-02
MO Center= -1.5D-01, 1.6D-01, 1.1D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828878 1 Zn py 134 0.370950 2 S py
25 -0.303179 1 Zn py 171 0.253275 3 S py
16 -0.194270 1 Zn py 19 -0.160853 1 Zn py
189 0.121836 3 S dxy 152 -0.109202 2 S dxy
140 -0.102433 2 S py 177 -0.083807 3 S py
Vector 39 Occ=0.000000D+00 E=-8.849920D-02
MO Center= -4.4D-01, 1.6D-01, 3.9D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.842197 1 Zn pz 135 0.421788 2 S pz
26 -0.308493 1 Zn pz 17 -0.191466 1 Zn pz
172 0.185524 3 S pz 20 -0.158715 1 Zn pz
153 -0.118329 2 S dxz 141 -0.106181 2 S pz
190 0.095815 3 S dxz 178 -0.072299 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.144685D-02
MO Center= -9.7D-01, 1.6D-01, 2.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.589698 2 S px 132 0.958758 2 S s
169 -0.917503 3 S s 24 0.751684 1 Zn px
170 -0.608897 3 S px 179 0.443608 3 S px
7 0.405113 1 Zn s 8 -0.381232 1 Zn s
59 -0.373030 1 Zn dzz 57 -0.348380 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813250D-02
MO Center= 5.6D-02, 1.6D-01, 2.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216268 2 S py 171 -1.096559 3 S py
143 -0.375210 2 S py 180 0.283686 3 S py
55 0.199403 1 Zn dxy 140 -0.156799 2 S py
177 0.144557 3 S py 189 -0.102187 3 S dxy
137 -0.088091 2 S py 174 0.081846 3 S py
Vector 42 Occ=0.000000D+00 E=-5.606104D-02
MO Center= 1.0D-01, 1.6D-01, -1.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.300719 2 S pz 172 -1.038102 3 S pz
144 -0.398377 2 S pz 181 0.321157 3 S pz
29 -0.220834 1 Zn pz 56 0.185600 1 Zn dxz
132 -0.185333 2 S s 169 0.180112 3 S s
24 -0.154836 1 Zn px 141 -0.153005 2 S pz
Vector 43 Occ=0.000000D+00 E=-5.506855D-02
MO Center= 1.1D+00, 1.5D-01, 2.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.324736 2 S s 169 -5.178048 3 S s
24 4.401655 1 Zn px 170 2.490432 3 S px
133 2.104208 2 S px 142 0.641061 2 S px
27 0.499714 1 Zn px 179 0.424150 3 S px
15 0.365399 1 Zn px 59 0.208879 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984846D-02
MO Center= 5.1D-02, 1.6D-01, 9.2D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697271 1 Zn dyz 192 0.260769 3 S dyz
155 0.216207 2 S dyz 52 -0.164280 1 Zn dyz
40 -0.146308 1 Zn dyz 34 -0.121624 1 Zn dyz
186 0.066106 3 S dyz 149 0.054409 2 S dyz
116 -0.053987 1 Zn gyyyz 118 -0.054018 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947648D-02
MO Center= 5.2D-02, 1.6D-01, -1.0D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.175738 2 S s 59 -0.985946 1 Zn dzz
7 0.914093 1 Zn s 24 0.696719 1 Zn px
8 -0.682104 1 Zn s 57 0.658884 1 Zn dyy
169 -0.601998 3 S s 170 0.518669 3 S px
54 -0.295664 1 Zn dxx 133 0.235680 2 S px
Vector 46 Occ=0.000000D+00 E=-3.315809D-02
MO Center= -3.8D-01, 1.6D-01, -7.0D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129552 1 Zn s 8 -3.532161 1 Zn s
54 -1.616916 1 Zn dxx 132 1.594385 2 S s
169 1.421547 3 S s 57 -1.249268 1 Zn dyy
59 -0.915289 1 Zn dzz 142 0.794605 2 S px
179 -0.728027 3 S px 133 -0.565097 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944954D-02
MO Center= 7.4D-02, 1.6D-01, -1.3D-03, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.829772 3 S py 134 1.783317 2 S py
28 -1.641918 1 Zn py 25 -0.557577 1 Zn py
180 -0.497696 3 S py 143 -0.493776 2 S py
189 0.126864 3 S dxy 177 -0.116958 3 S py
152 -0.115735 2 S dxy 140 -0.113488 2 S py
Vector 48 Occ=0.000000D+00 E=-1.900652D-02
MO Center= 3.7D-01, 1.6D-01, -1.6D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366892 1 Zn px 169 -2.356404 3 S s
132 2.038851 2 S s 125 -0.985432 2 S s
162 0.787375 3 S s 170 -0.612604 3 S px
7 -0.521353 1 Zn s 133 -0.391808 2 S px
8 0.362860 1 Zn s 179 0.265364 3 S px
Vector 49 Occ=0.000000D+00 E=-1.793433D-02
MO Center= 2.7D-01, 1.6D-01, 1.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979269 3 S pz 135 1.692446 2 S pz
29 -1.633945 1 Zn pz 181 -0.618724 3 S pz
26 -0.556416 1 Zn pz 144 -0.437865 2 S pz
178 -0.122610 3 S pz 153 -0.120526 2 S dxz
190 0.107186 3 S dxz 141 -0.102561 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.243911D-04
MO Center= 3.6D-02, 1.6D-01, 5.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317458 1 Zn dxy 180 -0.866200 3 S py
143 0.853206 2 S py 189 -0.426007 3 S dxy
152 -0.367442 2 S dxy 171 0.338307 3 S py
134 -0.290067 2 S py 31 -0.201889 1 Zn dxy
183 -0.145246 3 S dxy 146 -0.129421 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.885513D-03
MO Center= 3.0D-02, 1.6D-01, -1.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367786 1 Zn dxz 181 -0.888764 3 S pz
144 0.879882 2 S pz 153 -0.396625 2 S dxz
135 -0.379476 2 S pz 190 -0.364981 3 S dxz
172 0.245381 3 S pz 32 -0.195700 1 Zn dxz
147 -0.136242 2 S dxz 184 -0.131658 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.194705D-02
MO Center= -1.9D-01, 1.6D-01, -1.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.540405 1 Zn s 169 -9.316579 3 S s
132 -7.789649 2 S s 133 -3.972528 2 S px
170 3.786012 3 S px 8 -1.730487 1 Zn s
59 -1.021687 1 Zn dzz 57 -0.998232 1 Zn dyy
179 0.645586 3 S px 24 0.543713 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.853071D-02
MO Center= 3.4D-01, 1.6D-01, 6.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.102631 2 S s 24 5.900951 1 Zn px
169 -4.592035 3 S s 7 -3.307863 1 Zn s
142 1.909525 2 S px 179 1.798809 3 S px
27 1.500582 1 Zn px 162 -1.042192 3 S s
125 1.026416 2 S s 15 1.011122 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.639628D-02
MO Center= 4.7D-02, 1.5D-01, 9.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679795 1 Zn py 16 -0.906785 1 Zn py
19 -0.739124 1 Zn py 134 -0.702911 2 S py
171 -0.698837 3 S py 28 -0.625355 1 Zn py
13 -0.303400 1 Zn py 88 0.276554 1 Zn fyzz
86 0.274438 1 Zn fyyy 81 0.233403 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.844294D-02
MO Center= 3.1D-02, 1.6D-01, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680395 1 Zn pz 17 -0.912808 1 Zn pz
20 -0.744076 1 Zn pz 172 -0.722111 3 S pz
135 -0.691040 2 S pz 29 -0.620293 1 Zn pz
14 -0.304967 1 Zn pz 89 0.277281 1 Zn fzzz
87 0.275163 1 Zn fyyz 82 0.236139 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.753887D-02
MO Center= -7.1D-01, 1.6D-01, 2.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.239958 1 Zn px 169 -15.851453 3 S s
132 14.418434 2 S s 133 5.395263 2 S px
170 5.265832 3 S px 7 2.381473 1 Zn s
18 -0.972048 1 Zn px 179 0.757508 3 S px
27 0.733490 1 Zn px 162 -0.726455 3 S s
Vector 57 Occ=0.000000D+00 E= 9.759106D-02
MO Center= 7.8D-01, 1.5D-01, 5.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.660766 1 Zn s 169 3.673696 3 S s
24 -3.275804 1 Zn px 170 -2.724003 3 S px
162 -2.631621 3 S s 125 -2.594973 2 S s
59 -2.533509 1 Zn dzz 132 -2.523155 2 S s
57 -2.479692 1 Zn dyy 142 -2.310548 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679732D-01
MO Center= 5.7D-01, 1.5D-01, 3.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323336 3 S py 171 -1.899523 3 S py
143 -1.754782 2 S py 134 1.278337 2 S py
177 -0.711217 3 S py 140 0.593903 2 S py
189 0.248760 3 S dxy 49 -0.163208 1 Zn dxy
28 0.143950 1 Zn py 174 -0.110972 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747986D-01
MO Center= -7.7D-01, 1.6D-01, 9.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.421146 2 S pz 135 -1.951436 2 S pz
181 -1.644234 3 S pz 172 1.175611 3 S pz
141 -0.776126 2 S pz 178 0.550146 3 S pz
153 -0.231912 2 S dxz 29 0.179844 1 Zn pz
50 0.164995 1 Zn dxz 138 -0.115388 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761539D-01
MO Center= -1.6D-01, 1.6D-01, 2.0D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.875567 1 Zn s 54 -7.406523 1 Zn dxx
59 -3.613998 1 Zn dzz 57 -3.535097 1 Zn dyy
142 3.496400 2 S px 179 -3.076844 3 S px
8 -2.827850 1 Zn s 162 2.780399 3 S s
125 2.697710 2 S s 132 2.521186 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775108D-01
MO Center= 8.0D-01, 1.5D-01, 3.2D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291442 3 S dyz 155 -0.842153 2 S dyz
186 0.285837 3 S dyz 58 -0.206044 1 Zn dyz
149 -0.181943 2 S dyz 84 0.161472 1 Zn fxyz
52 0.025936 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795736D-01
MO Center= 5.6D-01, 1.6D-01, 4.0D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.107197 1 Zn s 54 -2.966785 1 Zn dxx
57 -1.837027 1 Zn dyy 59 -1.659464 1 Zn dzz
142 1.324441 2 S px 8 -1.220885 1 Zn s
162 0.934192 3 S s 125 0.924843 2 S s
179 -0.815207 3 S px 133 -0.699323 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933254D-01
MO Center= -5.8D-01, 1.6D-01, 2.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280567 2 S py 134 2.208810 2 S py
171 1.773873 3 S py 180 -1.625840 3 S py
28 -0.914537 1 Zn py 140 0.666166 2 S py
152 0.614902 2 S dxy 189 -0.598395 3 S dxy
177 0.449537 3 S py 25 -0.231484 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.025153D-01
MO Center= 7.3D-01, 1.5D-01, -1.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393602 3 S pz 172 2.295890 3 S pz
135 1.712900 2 S pz 144 -1.610962 2 S pz
29 -0.909930 1 Zn pz 178 0.694121 3 S pz
190 -0.582533 3 S dxz 153 0.552859 2 S dxz
141 0.462243 2 S pz 26 -0.232762 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262738D-01
MO Center= -8.6D-01, 1.6D-01, 7.6D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293920 2 S dyz 192 0.831748 3 S dyz
58 -0.724195 1 Zn dyz 149 0.289792 2 S dyz
186 0.190807 3 S dyz 52 0.071592 1 Zn dyz
40 0.052577 1 Zn dyz 84 -0.031798 1 Zn fxyz
109 0.027646 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271302D-01
MO Center= -8.3D-01, 1.6D-01, 1.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.128059 3 S s 7 -0.851731 1 Zn s
24 -0.779266 1 Zn px 156 0.645838 2 S dzz
154 -0.639436 2 S dyy 57 0.518942 1 Zn dyy
132 -0.464054 2 S s 179 -0.446029 3 S px
191 -0.420256 3 S dyy 193 0.409613 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409676D-01
MO Center= 4.4D-01, 1.6D-01, -2.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561923 1 Zn px 169 -14.171872 3 S s
132 12.314474 2 S s 179 4.247125 3 S px
142 3.515778 2 S px 162 -1.770523 3 S s
27 1.673450 1 Zn px 170 1.530534 3 S px
133 1.340129 2 S px 125 1.031177 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621463D-01
MO Center= 5.9D-02, 1.6D-01, 2.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.595047 3 S py 143 1.430170 2 S py
171 -1.220797 3 S py 134 -1.151853 2 S py
189 -0.935174 3 S dxy 152 0.880032 2 S dxy
16 -0.477674 1 Zn py 28 0.449158 1 Zn py
140 -0.421546 2 S py 177 -0.412769 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745316D-01
MO Center= -1.2D-01, 1.6D-01, -4.4D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.468879 2 S pz 181 1.359560 3 S pz
172 -1.096308 3 S pz 135 -1.081422 2 S pz
153 1.000324 2 S dxz 190 -0.870878 3 S dxz
17 -0.467540 1 Zn pz 178 -0.410178 3 S pz
29 0.406927 1 Zn pz 141 -0.383937 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864988D-01
MO Center= -2.9D-01, 1.6D-01, 4.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.454391 1 Zn s 169 -8.632420 3 S s
132 -6.331678 2 S s 170 3.525349 3 S px
125 3.410346 2 S s 59 -2.742720 1 Zn dzz
57 -2.716836 1 Zn dyy 133 -2.466501 2 S px
24 2.006286 1 Zn px 124 -1.287677 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016080D-01
MO Center= 2.3D-01, 1.6D-01, -5.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.216049 1 Zn px 132 7.542323 2 S s
162 -6.483619 3 S s 125 5.987895 2 S s
169 -4.630708 3 S s 7 -3.761968 1 Zn s
133 2.726430 2 S px 161 1.927656 3 S s
124 -1.548990 2 S s 188 1.536492 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682069D-01
MO Center= -9.8D-02, 1.6D-01, 4.7D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699393 1 Zn dxy 180 -1.672406 3 S py
143 1.628104 2 S py 49 -1.256815 1 Zn dxy
152 1.015460 2 S dxy 189 0.916114 3 S dxy
31 0.577294 1 Zn dxy 171 0.526461 3 S py
134 -0.519508 2 S py 37 -0.340877 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778729D-01
MO Center= 1.9D-01, 1.6D-01, 7.4D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680490 1 Zn dxz 181 -1.723849 3 S pz
144 1.532592 2 S pz 50 -1.296998 1 Zn dxz
190 1.020264 3 S dxz 153 0.901796 2 S dxz
32 0.599169 1 Zn dxz 172 0.557986 3 S pz
135 -0.464020 2 S pz 38 -0.347061 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966234D-01
MO Center= 1.7D-02, 1.6D-01, 2.3D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.782001 1 Zn dxx 4 2.594733 1 Zn s
5 2.494618 1 Zn s 169 -2.037303 3 S s
59 1.805764 1 Zn dzz 57 1.793142 1 Zn dyy
132 -1.641045 2 S s 170 1.240923 3 S px
133 -1.070247 2 S px 162 -0.905535 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002317D-01
MO Center= 1.6D-02, 1.6D-01, 2.0D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710165 1 Zn dyz 58 -1.551054 1 Zn dyz
34 -1.364291 1 Zn dyz 40 0.659600 1 Zn dyz
109 0.275797 1 Zn gxxyz 116 0.275306 1 Zn gyyyz
118 0.274987 1 Zn gyzzz 46 -0.218781 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032022 0.299270 0.000000 -0.000006 0.000005 -0.000048
2 S -4.187677 0.316948 0.000000 0.000001 -0.000002 0.000024
3 S 4.155655 0.279878 0.010000 0.000005 -0.000003 0.000024
atom: 3 xyz: 3(-) wall time: 73234.4 date: Thu Mar 31 01:26:07 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2575.577854413266
One electron energy = -4088.047455662188
Coulomb energy = 1373.916970992677
Exchange-Corr. energy = -122.281989813081
Nuclear repulsion energy = 260.834620069326
Numeric. integr. density = 60.999999960682
Total iterative time = 82.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.707613D-01
MO Center= -2.0D+00, 1.7D-01, -2.5D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.714334 2 S s 123 -0.361418 2 S s
125 0.277057 2 S s 122 -0.220540 2 S s
30 0.136458 1 Zn dxx 121 0.102394 2 S s
154 0.063870 2 S dyy 33 -0.061175 1 Zn dyy
35 -0.061464 1 Zn dzz 139 0.056241 2 S px
Vector 21 Occ=1.000000D+00 E=-8.947303D-01
MO Center= 1.8D+00, 1.5D-01, -4.5D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.658245 3 S s 160 -0.341207 3 S s
162 0.296664 3 S s 159 -0.214084 3 S s
30 0.209490 1 Zn dxx 33 -0.101374 1 Zn dyy
124 -0.100789 2 S s 158 0.098787 3 S s
35 -0.098106 1 Zn dzz 188 0.069261 3 S dxx
Vector 22 Occ=1.000000D+00 E=-7.715697D-01
MO Center= 1.2D-02, 1.6D-01, 3.9D-05, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.631378 1 Zn dxz 50 0.221750 1 Zn dxz
141 -0.042660 2 S pz 178 0.034302 3 S pz
44 0.033415 1 Zn dxz
Vector 23 Occ=1.000000D+00 E=-7.708280D-01
MO Center= 6.0D-03, 1.6D-01, -1.9D-05, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631336 1 Zn dxy 49 0.224344 1 Zn dxy
140 -0.047889 2 S py 43 0.033789 1 Zn dxy
177 0.025418 3 S py
Vector 24 Occ=1.000000D+00 E=-7.689540D-01
MO Center= 1.9D-02, 1.6D-01, -7.0D-06, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.884759 1 Zn dyy 35 -0.758519 1 Zn dzz
30 -0.120235 1 Zn dxx 51 0.111256 1 Zn dyy
53 -0.091265 1 Zn dzz 161 0.028218 3 S s
Vector 25 Occ=1.000000D+00 E=-7.688605D-01
MO Center= 1.7D-02, 1.6D-01, -5.8D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658891 1 Zn dyz 52 0.204351 1 Zn dyz
46 0.035394 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-7.641200D-01
MO Center= 1.0D-01, 1.6D-01, -5.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.872924 1 Zn dxx 35 -0.565853 1 Zn dzz
33 -0.339027 1 Zn dyy 161 -0.197460 3 S s
124 -0.124022 2 S s 48 0.103821 1 Zn dxx
160 0.096378 3 S s 53 -0.084957 1 Zn dzz
139 0.082632 2 S px 159 0.062276 3 S s
Vector 27 Occ=1.000000D+00 E=-5.842197D-01
MO Center= -1.2D+00, 1.6D-01, -5.5D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.437625 2 S px 4 -0.337299 1 Zn s
136 0.217250 2 S px 125 -0.193381 2 S s
3 -0.164022 1 Zn s 35 0.162348 1 Zn dzz
33 0.153420 1 Zn dyy 129 -0.150956 2 S px
176 -0.144986 3 S px 162 -0.141902 3 S s
Vector 28 Occ=1.000000D+00 E=-5.616306D-01
MO Center= -2.1D+00, 1.7D-01, -5.2D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.631317 2 S py 137 0.304802 2 S py
143 0.249462 2 S py 130 -0.207472 2 S py
31 0.194439 1 Zn dxy 127 -0.109011 2 S py
134 -0.076909 2 S py 152 0.056019 2 S dxy
16 0.036987 1 Zn py 19 0.033704 1 Zn py
Vector 29 Occ=1.000000D+00 E=-5.461417D-01
MO Center= -2.1D+00, 1.7D-01, -1.2D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.620487 2 S pz 138 0.301327 2 S pz
144 0.259747 2 S pz 131 -0.204761 2 S pz
32 0.169481 1 Zn dxz 128 -0.107765 2 S pz
135 -0.079258 2 S pz 178 0.060607 3 S pz
153 0.053908 2 S dxz 181 0.042909 3 S pz
Vector 30 Occ=1.000000D+00 E=-5.310061D-01
MO Center= 1.1D+00, 1.5D-01, -3.5D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.454188 3 S px 139 0.288773 2 S px
173 0.234928 3 S px 179 0.171721 3 S px
166 -0.161499 3 S px 162 0.143721 3 S s
4 0.141952 1 Zn s 136 0.141269 2 S px
161 0.132469 3 S s 15 -0.116265 1 Zn px
Vector 31 Occ=1.000000D+00 E=-4.900589D-01
MO Center= 2.0D+00, 1.5D-01, -4.8D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.595672 3 S pz 175 0.291745 3 S pz
181 0.285724 3 S pz 32 -0.204521 1 Zn dxz
168 -0.198786 3 S pz 165 -0.105006 3 S pz
141 -0.083465 2 S pz 172 -0.079314 3 S pz
17 0.051717 1 Zn pz 190 -0.048457 3 S dxz
Vector 32 Occ=0.000000D+00 E=-3.926707D-01
MO Center= 2.0D+00, 1.5D-01, -4.8D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.556170 3 S py 180 0.331249 3 S py
174 0.268435 3 S py 167 -0.187039 3 S py
31 -0.178022 1 Zn dxy 164 -0.099199 3 S py
16 0.083320 1 Zn py 171 -0.083180 3 S py
19 0.073101 1 Zn py 140 -0.050931 2 S py
Vector 33 Occ=0.000000D+00 E=-2.626896D-01
MO Center= -5.3D-02, 1.6D-01, 3.0D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.474387 1 Zn s 139 0.322888 2 S px
176 -0.322949 3 S px 7 -0.320233 1 Zn s
30 -0.279269 1 Zn dxx 124 0.227857 2 S s
142 0.227209 2 S px 179 -0.207328 3 S px
161 0.192314 3 S s 173 -0.157979 3 S px
Vector 34 Occ=0.000000D+00 E=-2.108388D-01
MO Center= -2.3D-02, 1.6D-01, -4.2D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.585968 1 Zn pz 17 0.392201 1 Zn pz
20 0.329382 1 Zn pz 178 -0.191848 3 S pz
141 -0.178358 2 S pz 144 -0.162259 2 S pz
181 -0.161550 3 S pz 153 0.160589 2 S dxz
190 -0.130416 3 S dxz 175 -0.091169 3 S pz
Vector 35 Occ=0.000000D+00 E=-2.106441D-01
MO Center= 9.7D-03, 1.6D-01, -1.7D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587525 1 Zn py 16 0.391327 1 Zn py
19 0.327764 1 Zn py 177 -0.221572 3 S py
180 -0.193287 3 S py 140 -0.177510 2 S py
152 0.169514 2 S dxy 143 -0.167128 2 S py
189 -0.112672 3 S dxy 174 -0.103467 3 S py
Vector 36 Occ=0.000000D+00 E=-1.293542D-01
MO Center= -1.4D+00, 1.6D-01, 1.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.396882 2 S s 7 -1.084052 1 Zn s
8 0.799346 1 Zn s 4 0.599542 1 Zn s
133 0.411298 2 S px 169 0.379441 3 S s
142 0.347163 2 S px 5 0.252382 1 Zn s
24 0.220519 1 Zn px 124 -0.213023 2 S s
Vector 37 Occ=0.000000D+00 E=-1.170020D-01
MO Center= 9.0D-01, 1.5D-01, -1.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.545819 1 Zn px 169 0.500458 3 S s
8 0.404968 1 Zn s 162 -0.370202 3 S s
24 0.323192 1 Zn px 7 -0.274168 1 Zn s
161 -0.230344 3 S s 4 0.222488 1 Zn s
125 0.222024 2 S s 124 0.217302 2 S s
Vector 38 Occ=0.000000D+00 E=-9.021446D-02
MO Center= -8.2D-01, 1.6D-01, -4.8D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.785691 1 Zn py 134 0.514734 2 S py
25 -0.319607 1 Zn py 16 -0.188268 1 Zn py
152 -0.165953 2 S dxy 19 -0.155745 1 Zn py
171 0.150305 3 S py 140 -0.121303 2 S py
55 0.103037 1 Zn dxy 189 0.083247 3 S dxy
Vector 39 Occ=0.000000D+00 E=-8.965082D-02
MO Center= -6.2D-01, 1.6D-01, -3.0D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.804321 1 Zn pz 135 0.474802 2 S pz
26 -0.339461 1 Zn pz 17 -0.186450 1 Zn pz
172 0.186314 3 S pz 20 -0.154419 1 Zn pz
153 -0.150850 2 S dxz 141 -0.114599 2 S pz
190 0.098630 3 S dxz 178 -0.071521 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.240991D-02
MO Center= -1.3D+00, 1.6D-01, -2.0D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.675148 2 S px 132 1.466117 2 S s
169 -1.353729 3 S s 24 1.169069 1 Zn px
7 0.568168 1 Zn s 8 -0.513721 1 Zn s
179 0.488531 3 S px 59 -0.402620 1 Zn dzz
170 -0.389632 3 S px 57 -0.345371 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.936191D-02
MO Center= 2.4D-01, 1.6D-01, 1.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.230264 2 S pz 172 -1.006689 3 S pz
144 -0.307551 2 S pz 181 0.285791 3 S pz
29 -0.266197 1 Zn pz 56 0.194628 1 Zn dxz
141 -0.149963 2 S pz 178 0.144355 3 S pz
153 -0.093342 2 S dxz 138 -0.086194 2 S pz
Vector 42 Occ=0.000000D+00 E=-5.849754D-02
MO Center= 2.5D-01, 1.6D-01, -2.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.274709 2 S py 171 -0.937372 3 S py
28 -0.381301 1 Zn py 143 -0.302982 2 S py
180 0.298240 3 S py 55 0.200655 1 Zn dxy
140 -0.149102 2 S py 177 0.147967 3 S py
152 -0.103119 2 S dxy 137 -0.086902 2 S py
Vector 43 Occ=0.000000D+00 E=-5.648382D-02
MO Center= 1.5D+00, 1.5D-01, -1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.285740 2 S s 169 -4.805028 3 S s
24 4.198267 1 Zn px 170 2.530839 3 S px
133 1.767605 2 S px 142 0.798725 2 S px
27 0.557904 1 Zn px 8 -0.395957 1 Zn s
15 0.370642 1 Zn px 125 0.304697 2 S s
Vector 44 Occ=0.000000D+00 E=-4.261243D-02
MO Center= -1.1D-01, 1.6D-01, -7.6D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.663966 1 Zn dyz 155 0.363856 2 S dyz
192 0.203378 3 S dyz 52 -0.166801 1 Zn dyz
40 -0.145953 1 Zn dyz 34 -0.115979 1 Zn dyz
149 0.088283 2 S dyz 116 -0.053950 1 Zn gyyyz
118 -0.053995 1 Zn gyzzz 186 0.053662 3 S dyz
Vector 45 Occ=0.000000D+00 E=-4.208599D-02
MO Center= -1.3D-01, 1.6D-01, -1.1D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.854468 1 Zn dyy 59 -0.799187 1 Zn dzz
132 -0.746891 2 S s 169 0.538228 3 S s
24 -0.485305 1 Zn px 133 -0.310241 2 S px
170 -0.255438 3 S px 156 -0.186587 2 S dzz
154 0.175444 2 S dyy 27 -0.101526 1 Zn px
Vector 46 Occ=0.000000D+00 E=-3.475216D-02
MO Center= -6.3D-01, 1.6D-01, 1.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.403427 1 Zn s 8 -3.547151 1 Zn s
169 1.849636 3 S s 54 -1.608350 1 Zn dxx
59 -1.144429 1 Zn dzz 57 -1.120724 1 Zn dyy
133 -0.976584 2 S px 132 0.922610 2 S s
142 0.735496 2 S px 179 -0.724168 3 S px
Vector 47 Occ=0.000000D+00 E=-2.138117D-02
MO Center= 6.0D-01, 1.6D-01, 6.8D-03, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.399906 3 S s 27 2.326957 1 Zn px
132 2.110064 2 S s 7 -1.262618 1 Zn s
125 -1.038099 2 S s 162 0.716216 3 S s
170 -0.687457 3 S px 8 0.670279 1 Zn s
54 0.435134 1 Zn dxx 179 0.356128 3 S px
Vector 48 Occ=0.000000D+00 E=-2.002738D-02
MO Center= 2.4D-01, 1.6D-01, -2.0D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.961415 3 S pz 29 -1.630332 1 Zn pz
135 1.557831 2 S pz 181 -0.642164 3 S pz
26 -0.515549 1 Zn pz 144 -0.305459 2 S pz
56 0.206203 1 Zn dxz 153 -0.165762 2 S dxz
178 -0.126730 3 S pz 141 -0.096716 2 S pz
Vector 49 Occ=0.000000D+00 E=-1.894551D-02
MO Center= 3.7D-01, 1.5D-01, 7.0D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.054805 3 S py 28 -1.610320 1 Zn py
134 1.449405 2 S py 180 -0.740927 3 S py
25 -0.501832 1 Zn py 55 0.278795 1 Zn dxy
143 -0.237016 2 S py 152 -0.185695 2 S dxy
177 -0.143161 3 S py 174 -0.092524 3 S py
Vector 50 Occ=0.000000D+00 E=-1.938097D-03
MO Center= 6.0D-02, 1.6D-01, -6.9D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.260150 1 Zn dxy 143 0.850107 2 S py
180 -0.797051 3 S py 134 -0.586572 2 S py
152 -0.481044 2 S dxy 189 -0.323839 3 S dxy
25 0.260518 1 Zn py 31 -0.196410 1 Zn dxy
28 0.175520 1 Zn py 146 -0.154588 2 S dxy
Vector 51 Occ=0.000000D+00 E=-1.620607D-03
MO Center= 4.3D-02, 1.6D-01, 7.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.267670 1 Zn dxz 144 0.846734 2 S pz
181 -0.814824 3 S pz 135 -0.489960 2 S pz
153 -0.457000 2 S dxz 190 -0.368480 3 S dxz
32 -0.195699 1 Zn dxz 147 -0.149470 2 S dxz
29 0.136758 1 Zn pz 26 0.134027 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 3.163552D-02
MO Center= -8.7D-02, 1.6D-01, 1.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.405501 1 Zn s 169 -9.897297 3 S s
132 -7.162564 2 S s 170 3.922672 3 S px
133 -3.794794 2 S px 8 -1.682666 1 Zn s
24 1.072553 1 Zn px 57 -1.007445 1 Zn dyy
59 -0.987943 1 Zn dzz 179 0.689044 3 S px
Vector 53 Occ=0.000000D+00 E= 3.517243D-02
MO Center= 3.1D-01, 1.6D-01, -3.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.338024 2 S s 24 5.118640 1 Zn px
7 -4.081964 1 Zn s 169 -3.864617 3 S s
142 1.872078 2 S px 179 1.699006 3 S px
27 1.463137 1 Zn px 125 1.094374 2 S s
170 -1.068725 3 S px 15 0.987590 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.674729D-02
MO Center= 1.6D-02, 1.5D-01, -8.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.677921 1 Zn py 16 -0.911374 1 Zn py
171 -0.753858 3 S py 19 -0.742711 1 Zn py
134 -0.665530 2 S py 28 -0.614474 1 Zn py
13 -0.304385 1 Zn py 88 0.278234 1 Zn fyzz
86 0.275598 1 Zn fyyy 81 0.236054 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.820964D-02
MO Center= 2.4D-02, 1.6D-01, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.684448 1 Zn pz 17 -0.910101 1 Zn pz
20 -0.741639 1 Zn pz 172 -0.741510 3 S pz
135 -0.689355 2 S pz 29 -0.603997 1 Zn pz
14 -0.304253 1 Zn pz 89 0.278259 1 Zn fzzz
87 0.275691 1 Zn fyyz 82 0.235575 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.411883D-02
MO Center= -1.7D+00, 1.7D-01, -9.6D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.281128 1 Zn px 132 14.269910 2 S s
169 -14.282271 3 S s 133 5.593422 2 S px
170 4.267419 3 S px 7 2.175527 1 Zn s
162 -1.329284 3 S s 179 1.243951 3 S px
59 -1.036649 1 Zn dzz 57 -1.001641 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 9.864113D-02
MO Center= 1.8D+00, 1.5D-01, -6.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.983227 3 S s 24 6.795797 1 Zn px
132 5.721260 2 S s 170 3.891749 3 S px
7 -2.996491 1 Zn s 162 2.445866 3 S s
125 2.349698 2 S s 57 2.280211 1 Zn dyy
59 2.283817 1 Zn dzz 142 2.103860 2 S px
Vector 58 Occ=0.000000D+00 E= 1.343063D-01
MO Center= -1.6D+00, 1.7D-01, -7.3D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.451752 2 S dyz 58 -0.495781 1 Zn dyz
192 -0.439047 3 S dyz 149 0.332728 2 S dyz
84 -0.126812 1 Zn fxyz 186 -0.093461 3 S dyz
52 0.039701 1 Zn dyz 40 0.036346 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 1.349126D-01
MO Center= -1.7D+00, 1.7D-01, -7.3D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744899 2 S dyy 156 -0.708235 2 S dzz
7 0.539639 1 Zn s 57 -0.417987 1 Zn dyy
142 -0.255052 2 S px 169 -0.244120 3 S s
162 -0.234437 3 S s 193 0.228098 3 S dzz
179 0.220563 3 S px 4 -0.201163 1 Zn s
Vector 60 Occ=0.000000D+00 E= 1.587723D-01
MO Center= -1.8D+00, 1.6D-01, -4.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.758342 2 S py 134 -2.449919 2 S py
140 -0.815872 2 S py 180 -0.811603 3 S py
28 0.482550 1 Zn py 171 0.394897 3 S py
152 -0.391127 2 S dxy 177 0.332623 3 S py
49 0.147852 1 Zn dxy 25 0.132212 1 Zn py
Vector 61 Occ=0.000000D+00 E= 1.619202D-01
MO Center= -1.4D+00, 1.6D-01, -5.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.640553 2 S pz 135 -2.268632 2 S pz
181 -1.202237 3 S pz 141 -0.791394 2 S pz
172 0.759062 3 S pz 178 0.421524 3 S pz
29 0.356116 1 Zn pz 153 -0.332843 2 S dxz
50 0.149484 1 Zn dxz 138 -0.124681 2 S pz
Vector 62 Occ=0.000000D+00 E= 1.755321D-01
MO Center= -4.4D-01, 1.6D-01, -7.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.616652 1 Zn s 54 -7.933593 1 Zn dxx
57 -3.917949 1 Zn dyy 59 -3.902423 1 Zn dzz
142 3.704292 2 S px 179 -3.157595 3 S px
8 -3.042913 1 Zn s 162 3.045962 3 S s
125 2.575215 2 S s 132 2.389550 2 S s
Vector 63 Occ=0.000000D+00 E= 1.924385D-01
MO Center= 1.3D+00, 1.5D-01, 2.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.575572 3 S pz 172 2.408657 3 S pz
135 1.283067 2 S pz 144 -1.012661 2 S pz
29 -0.852434 1 Zn pz 178 0.729886 3 S pz
190 -0.634319 3 S dxz 153 0.593788 2 S dxz
141 0.275696 2 S pz 56 0.219097 1 Zn dxz
Vector 64 Occ=0.000000D+00 E= 1.988977D-01
MO Center= 1.6D+00, 1.5D-01, -4.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730329 3 S py 171 -2.443650 3 S py
134 -0.936113 2 S py 177 -0.797558 3 S py
28 0.779757 1 Zn py 189 0.616269 3 S dxy
152 -0.589616 2 S dxy 143 0.574258 2 S py
55 -0.370740 1 Zn dxy 25 0.183207 1 Zn py
Vector 65 Occ=0.000000D+00 E= 2.234233D-01
MO Center= 1.7D+00, 1.5D-01, -3.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.483506 3 S dyz 58 -0.664741 1 Zn dyz
155 0.409468 2 S dyz 186 0.328659 3 S dyz
149 0.101294 2 S dyz 84 0.092691 1 Zn fxyz
52 0.071547 1 Zn dyz 40 0.049250 1 Zn dyz
109 0.025737 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.274162D-01
MO Center= 1.8D+00, 1.5D-01, -3.8D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.221920 3 S s 7 -0.938920 1 Zn s
24 -0.938318 1 Zn px 193 -0.755693 3 S dzz
191 0.723141 3 S dyy 132 -0.644327 2 S s
59 0.564604 1 Zn dzz 179 -0.509150 3 S px
142 -0.309681 2 S px 156 -0.195838 2 S dzz
Vector 67 Occ=0.000000D+00 E= 2.400686D-01
MO Center= 4.3D-01, 1.6D-01, 2.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.585662 1 Zn px 169 -14.290257 3 S s
132 12.262978 2 S s 179 4.266420 3 S px
142 3.502346 2 S px 162 -1.851460 3 S s
27 1.677698 1 Zn px 170 1.574088 3 S px
133 1.307407 2 S px 54 0.997956 1 Zn dxx
Vector 68 Occ=0.000000D+00 E= 2.573029D-01
MO Center= -1.7D-01, 1.6D-01, -6.3D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.683498 2 S pz 181 1.448199 3 S pz
172 -1.255769 3 S pz 135 -1.247583 2 S pz
153 0.987798 2 S dxz 190 -0.764126 3 S dxz
56 0.484179 1 Zn dxz 17 -0.479477 1 Zn pz
29 0.475155 1 Zn pz 178 -0.455886 3 S pz
Vector 69 Occ=0.000000D+00 E= 2.574881D-01
MO Center= -2.5D-01, 1.6D-01, -2.3D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.770894 2 S py 180 1.376623 3 S py
134 -1.264054 2 S py 171 -1.260647 3 S py
152 1.029263 2 S dxy 55 0.774661 1 Zn dxy
189 -0.677820 3 S dxy 177 -0.487560 3 S py
28 0.482780 1 Zn py 16 -0.465221 1 Zn py
Vector 70 Occ=0.000000D+00 E= 2.796580D-01
MO Center= -4.6D-01, 1.6D-01, 1.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 17.194078 1 Zn s 169 -9.691224 3 S s
125 4.892703 2 S s 24 4.833754 1 Zn px
132 -3.934247 2 S s 170 3.928394 3 S px
57 -2.593069 1 Zn dyy 59 -2.589742 1 Zn dzz
124 -1.660690 2 S s 133 -1.575517 2 S px
Vector 71 Occ=0.000000D+00 E= 3.025076D-01
MO Center= 5.0D-01, 1.6D-01, 4.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 9.357645 1 Zn px 132 9.019506 2 S s
7 -8.267783 1 Zn s 162 -6.233190 3 S s
125 5.059387 2 S s 133 3.211892 2 S px
169 -2.205310 3 S s 161 1.958789 3 S s
188 1.600174 3 S dxx 57 1.314381 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 3.679723D-01
MO Center= 3.5D-01, 1.6D-01, -8.1D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.684687 1 Zn dxz 181 -1.784966 3 S pz
144 1.515294 2 S pz 50 -1.230295 1 Zn dxz
190 1.082446 3 S dxz 153 0.839349 2 S dxz
172 0.597156 3 S pz 32 0.564300 1 Zn dxz
135 -0.453592 2 S pz 38 -0.335466 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 3.711870D-01
MO Center= 5.5D-01, 1.5D-01, -1.3D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.624320 1 Zn dxy 180 -1.804463 3 S py
143 1.433477 2 S py 49 -1.250169 1 Zn dxy
189 1.148060 3 S dxy 152 0.746679 2 S dxy
171 0.616092 3 S py 31 0.577279 1 Zn dxy
134 -0.411332 2 S py 37 -0.336566 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 3.901003D-01
MO Center= -1.5D-01, 1.6D-01, -2.1D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.504325 1 Zn dxx 4 2.559341 1 Zn s
5 2.405457 1 Zn s 169 -2.128905 3 S s
132 -1.789165 2 S s 57 1.670603 1 Zn dyy
59 1.648486 1 Zn dzz 133 -1.258437 2 S px
170 1.237523 3 S px 162 -0.999207 3 S s
Vector 75 Occ=0.000000D+00 E= 5.019507D-01
MO Center= 1.6D-02, 1.6D-01, -1.9D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.709816 1 Zn dyz 58 -1.548052 1 Zn dyz
34 -1.363285 1 Zn dyz 40 0.659046 1 Zn dyz
109 0.275759 1 Zn gxxyz 116 0.275372 1 Zn gyyyz
118 0.274999 1 Zn gyzzz 46 -0.218603 1 Zn dyz
103 0.025126 1 Zn gyzzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 20 Occ=1.000000D+00 E=-9.250190D-01
MO Center= 1.5D+00, 1.5D-01, -4.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.638154 3 S s 160 -0.328553 3 S s
162 0.275964 3 S s 30 0.225907 1 Zn dxx
159 -0.202844 3 S s 124 0.192845 2 S s
35 -0.105458 1 Zn dzz 33 -0.104381 1 Zn dyy
123 -0.101407 2 S s 125 0.098795 2 S s
Vector 21 Occ=1.000000D+00 E=-8.951748D-01
MO Center= -1.5D+00, 1.6D-01, -6.5D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.632118 2 S s 123 -0.326904 2 S s
125 0.281967 2 S s 161 -0.252743 3 S s
122 -0.208591 2 S s 160 0.127662 3 S s
30 0.124305 1 Zn dxx 121 0.095911 2 S s
162 -0.089961 3 S s 159 0.079355 3 S s
Vector 22 Occ=1.000000D+00 E=-7.703208D-01
MO Center= 2.4D-02, 1.6D-01, -3.6D-05, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631727 1 Zn dxy 49 0.226220 1 Zn dxy
177 0.043114 3 S py 43 0.033911 1 Zn dxy
140 -0.025696 2 S py
Vector 23 Occ=1.000000D+00 E=-7.684944D-01
MO Center= 1.6D-02, 1.6D-01, -1.5D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.868991 1 Zn dyy 35 -0.782444 1 Zn dzz
51 0.109372 1 Zn dyy 53 -0.095387 1 Zn dzz
30 -0.082016 1 Zn dxx
Vector 24 Occ=1.000000D+00 E=-7.684389D-01
MO Center= 1.7D-02, 1.6D-01, -5.7D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.658619 1 Zn dyz 52 0.205657 1 Zn dyz
46 0.035561 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-7.665270D-01
MO Center= 1.7D-02, 1.6D-01, 7.2D-05, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.632932 1 Zn dxz 50 0.226950 1 Zn dxz
44 0.034022 1 Zn dxz 178 0.033179 3 S pz
141 -0.030393 2 S pz
Vector 26 Occ=1.000000D+00 E=-7.620930D-01
MO Center= -1.0D-02, 1.6D-01, -4.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875880 1 Zn dxx 35 -0.533348 1 Zn dzz
33 -0.379221 1 Zn dyy 124 -0.176220 2 S s
161 -0.163027 3 S s 48 0.105987 1 Zn dxx
123 0.086190 2 S s 53 -0.082399 1 Zn dzz
160 0.077823 3 S s 176 -0.065610 3 S px
Vector 27 Occ=1.000000D+00 E=-5.738976D-01
MO Center= -3.1D-01, 1.6D-01, -1.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.356565 1 Zn s 139 -0.321726 2 S px
176 0.262062 3 S px 3 0.176613 1 Zn s
125 0.170695 2 S s 136 -0.169969 2 S px
35 -0.158905 1 Zn dzz 162 0.157106 3 S s
33 -0.151758 1 Zn dyy 173 0.135227 3 S px
Vector 28 Occ=1.000000D+00 E=-5.294955D-01
MO Center= 2.7D-01, 1.6D-01, -2.7D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.418538 3 S px 139 0.366428 2 S px
173 0.209265 3 S px 136 0.190286 2 S px
142 0.152854 2 S px 179 0.149199 3 S px
166 -0.144664 3 S px 15 -0.129546 1 Zn px
162 0.130135 3 S s 129 -0.129190 2 S px
Vector 29 Occ=1.000000D+00 E=-5.269771D-01
MO Center= 2.0D+00, 1.5D-01, -5.0D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.616233 3 S py 174 0.296494 3 S py
180 0.262518 3 S py 167 -0.203057 3 S py
31 -0.186320 1 Zn dxy 164 -0.106845 3 S py
171 -0.079782 3 S py 189 -0.058825 3 S dxy
16 0.051405 1 Zn py 19 0.046274 1 Zn py
Vector 30 Occ=1.000000D+00 E=-4.669140D-01
MO Center= 5.1D-01, 1.6D-01, -2.8D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.452080 3 S pz 141 0.337934 2 S pz
181 0.242383 3 S pz 175 0.218086 3 S pz
144 0.198158 2 S pz 138 0.164460 2 S pz
168 -0.150786 3 S pz 131 -0.113672 2 S pz
17 0.095811 1 Zn pz 20 0.084884 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-4.248480D-01
MO Center= -5.4D-01, 1.6D-01, -1.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.466508 2 S pz 178 -0.369486 3 S pz
32 0.256779 1 Zn dxz 144 0.255590 2 S pz
138 0.227873 2 S pz 181 -0.184061 3 S pz
175 -0.179110 3 S pz 131 -0.156314 2 S pz
168 0.122906 3 S pz 128 -0.082916 2 S pz
Vector 32 Occ=0.000000D+00 E=-4.099619D-01
MO Center= -2.0D+00, 1.7D-01, -3.6D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.563797 2 S py 143 0.334582 2 S py
137 0.274031 2 S py 130 -0.189680 2 S py
31 0.185414 1 Zn dxy 127 -0.100702 2 S py
134 -0.085186 2 S py 16 0.069050 1 Zn py
177 -0.067207 3 S py 19 0.060613 1 Zn py
Vector 33 Occ=0.000000D+00 E=-2.593580D-01
MO Center= -4.3D-02, 1.6D-01, 2.9D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.484374 1 Zn s 7 -0.363460 1 Zn s
139 0.325972 2 S px 176 -0.320477 3 S px
30 -0.290681 1 Zn dxx 142 0.240260 2 S px
124 0.214026 2 S s 179 -0.206969 3 S px
161 0.203300 3 S s 136 0.157906 2 S px
Vector 34 Occ=0.000000D+00 E=-2.115982D-01
MO Center= -4.2D-02, 1.6D-01, -8.5D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.587110 1 Zn py 16 0.397328 1 Zn py
19 0.332843 1 Zn py 140 -0.212667 2 S py
143 -0.206625 2 S py 177 -0.186905 3 S py
180 -0.163470 3 S py 189 -0.145525 3 S dxy
152 0.126869 2 S dxy 137 -0.099836 2 S py
Vector 35 Occ=0.000000D+00 E=-2.055817D-01
MO Center= -3.2D-02, 1.6D-01, -4.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.601107 1 Zn pz 17 0.392500 1 Zn pz
20 0.329122 1 Zn pz 144 -0.212701 2 S pz
141 -0.208951 2 S pz 178 -0.207799 3 S pz
181 -0.188449 3 S pz 153 0.133886 2 S dxz
190 -0.122448 3 S dxz 138 -0.098363 2 S pz
Vector 36 Occ=0.000000D+00 E=-1.264776D-01
MO Center= -8.7D-01, 1.6D-01, 4.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.096780 2 S s 7 -0.977552 1 Zn s
8 0.889503 1 Zn s 4 0.605440 1 Zn s
169 0.563557 3 S s 133 0.348768 2 S px
142 0.291849 2 S px 5 0.236127 1 Zn s
179 -0.236998 3 S px 170 -0.230431 3 S px
Vector 37 Occ=0.000000D+00 E=-1.164348D-01
MO Center= 5.0D-01, 1.6D-01, -1.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.572450 1 Zn px 169 0.565317 3 S s
162 -0.347386 3 S s 125 0.270561 2 S s
132 -0.255785 2 S s 8 0.246462 1 Zn s
161 -0.244432 3 S s 24 0.237373 1 Zn px
124 0.216322 2 S s 7 -0.210615 1 Zn s
Vector 38 Occ=0.000000D+00 E=-8.918365D-02
MO Center= -1.5D-01, 1.6D-01, -1.1D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.828878 1 Zn py 134 0.370950 2 S py
25 -0.303179 1 Zn py 171 0.253275 3 S py
16 -0.194270 1 Zn py 19 -0.160853 1 Zn py
189 0.121836 3 S dxy 152 -0.109202 2 S dxy
140 -0.102433 2 S py 177 -0.083807 3 S py
Vector 39 Occ=0.000000D+00 E=-8.849919D-02
MO Center= -4.4D-01, 1.6D-01, -3.9D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.842197 1 Zn pz 135 0.421788 2 S pz
26 -0.308493 1 Zn pz 17 -0.191466 1 Zn pz
172 0.185523 3 S pz 20 -0.158715 1 Zn pz
153 -0.118329 2 S dxz 141 -0.106181 2 S pz
190 0.095815 3 S dxz 178 -0.072299 3 S pz
Vector 40 Occ=0.000000D+00 E=-7.144685D-02
MO Center= -9.7D-01, 1.6D-01, -2.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.589700 2 S px 132 0.958761 2 S s
169 -0.917504 3 S s 24 0.751685 1 Zn px
170 -0.608896 3 S px 179 0.443608 3 S px
7 0.405112 1 Zn s 8 -0.381232 1 Zn s
59 -0.373030 1 Zn dzz 57 -0.348380 1 Zn dyy
Vector 41 Occ=0.000000D+00 E=-5.813249D-02
MO Center= 5.6D-02, 1.6D-01, -2.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.216269 2 S py 171 -1.096558 3 S py
143 -0.375210 2 S py 180 0.283685 3 S py
55 0.199403 1 Zn dxy 140 -0.156799 2 S py
177 0.144558 3 S py 189 -0.102187 3 S dxy
137 -0.088091 2 S py 174 0.081846 3 S py
Vector 42 Occ=0.000000D+00 E=-5.606102D-02
MO Center= 1.0D-01, 1.6D-01, 1.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.300720 2 S pz 172 -1.038100 3 S pz
144 -0.398377 2 S pz 181 0.321157 3 S pz
29 -0.220835 1 Zn pz 56 0.185600 1 Zn dxz
132 0.185347 2 S s 169 -0.180126 3 S s
24 0.154847 1 Zn px 141 -0.153006 2 S pz
Vector 43 Occ=0.000000D+00 E=-5.506855D-02
MO Center= 1.1D+00, 1.5D-01, -2.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.324736 2 S s 169 -5.178046 3 S s
24 4.401654 1 Zn px 170 2.490432 3 S px
133 2.104207 2 S px 142 0.641061 2 S px
27 0.499715 1 Zn px 179 0.424150 3 S px
15 0.365399 1 Zn px 59 0.208880 1 Zn dzz
Vector 44 Occ=0.000000D+00 E=-3.984846D-02
MO Center= 5.1D-02, 1.6D-01, -9.2D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.697271 1 Zn dyz 192 0.260769 3 S dyz
155 0.216207 2 S dyz 52 -0.164280 1 Zn dyz
40 -0.146308 1 Zn dyz 34 -0.121624 1 Zn dyz
186 0.066106 3 S dyz 149 0.054409 2 S dyz
116 -0.053987 1 Zn gyyyz 118 -0.054018 1 Zn gyzzz
Vector 45 Occ=0.000000D+00 E=-3.947648D-02
MO Center= 5.2D-02, 1.6D-01, 1.0D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.175738 2 S s 59 -0.985946 1 Zn dzz
7 0.914093 1 Zn s 24 0.696719 1 Zn px
8 -0.682105 1 Zn s 57 0.658884 1 Zn dyy
169 -0.601997 3 S s 170 0.518669 3 S px
54 -0.295664 1 Zn dxx 133 0.235681 2 S px
Vector 46 Occ=0.000000D+00 E=-3.315810D-02
MO Center= -3.8D-01, 1.6D-01, 7.0D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.129553 1 Zn s 8 -3.532161 1 Zn s
54 -1.616917 1 Zn dxx 132 1.594383 2 S s
169 1.421549 3 S s 57 -1.249269 1 Zn dyy
59 -0.915290 1 Zn dzz 142 0.794605 2 S px
179 -0.728027 3 S px 133 -0.565096 2 S px
Vector 47 Occ=0.000000D+00 E=-1.944954D-02
MO Center= 7.4D-02, 1.6D-01, 1.3D-03, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.829772 3 S py 134 1.783316 2 S py
28 -1.641918 1 Zn py 25 -0.557576 1 Zn py
180 -0.497695 3 S py 143 -0.493776 2 S py
189 0.126864 3 S dxy 177 -0.116958 3 S py
152 -0.115735 2 S dxy 140 -0.113488 2 S py
Vector 48 Occ=0.000000D+00 E=-1.900654D-02
MO Center= 3.7D-01, 1.6D-01, 1.6D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.366892 1 Zn px 169 -2.356404 3 S s
132 2.038856 2 S s 125 -0.985433 2 S s
162 0.787375 3 S s 170 -0.612604 3 S px
7 -0.521352 1 Zn s 133 -0.391808 2 S px
8 0.362857 1 Zn s 179 0.265363 3 S px
Vector 49 Occ=0.000000D+00 E=-1.793432D-02
MO Center= 2.7D-01, 1.6D-01, -1.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.979269 3 S pz 135 1.692445 2 S pz
29 -1.633944 1 Zn pz 181 -0.618724 3 S pz
26 -0.556415 1 Zn pz 144 -0.437865 2 S pz
178 -0.122610 3 S pz 153 -0.120526 2 S dxz
190 0.107186 3 S dxz 141 -0.102561 2 S pz
Vector 50 Occ=0.000000D+00 E=-1.243913D-04
MO Center= 3.6D-02, 1.6D-01, -5.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.317458 1 Zn dxy 180 -0.866200 3 S py
143 0.853206 2 S py 189 -0.426007 3 S dxy
152 -0.367442 2 S dxy 171 0.338307 3 S py
134 -0.290067 2 S py 31 -0.201889 1 Zn dxy
183 -0.145246 3 S dxy 146 -0.129421 2 S dxy
Vector 51 Occ=0.000000D+00 E= 9.885512D-03
MO Center= 3.0D-02, 1.6D-01, 1.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.367786 1 Zn dxz 181 -0.888764 3 S pz
144 0.879882 2 S pz 153 -0.396625 2 S dxz
135 -0.379476 2 S pz 190 -0.364981 3 S dxz
172 0.245381 3 S pz 32 -0.195700 1 Zn dxz
147 -0.136242 2 S dxz 184 -0.131658 3 S dxz
Vector 52 Occ=0.000000D+00 E= 3.194706D-02
MO Center= -1.9D-01, 1.6D-01, 1.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.540406 1 Zn s 169 -9.316575 3 S s
132 -7.789652 2 S s 133 -3.972529 2 S px
170 3.786011 3 S px 8 -1.730488 1 Zn s
59 -1.021688 1 Zn dzz 57 -0.998232 1 Zn dyy
179 0.645586 3 S px 24 0.543710 1 Zn px
Vector 53 Occ=0.000000D+00 E= 3.853071D-02
MO Center= 3.4D-01, 1.6D-01, -6.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.102629 2 S s 24 5.900949 1 Zn px
169 -4.592032 3 S s 7 -3.307865 1 Zn s
142 1.909526 2 S px 179 1.798808 3 S px
27 1.500581 1 Zn px 162 -1.042191 3 S s
125 1.026417 2 S s 15 1.011122 1 Zn px
Vector 54 Occ=0.000000D+00 E= 4.639628D-02
MO Center= 4.7D-02, 1.5D-01, -9.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.679795 1 Zn py 16 -0.906785 1 Zn py
19 -0.739124 1 Zn py 134 -0.702911 2 S py
171 -0.698837 3 S py 28 -0.625354 1 Zn py
13 -0.303400 1 Zn py 88 0.276554 1 Zn fyzz
86 0.274438 1 Zn fyyy 81 0.233403 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 4.844294D-02
MO Center= 3.1D-02, 1.6D-01, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.680395 1 Zn pz 17 -0.912808 1 Zn pz
20 -0.744075 1 Zn pz 172 -0.722111 3 S pz
135 -0.691040 2 S pz 29 -0.620293 1 Zn pz
14 -0.304967 1 Zn pz 89 0.277281 1 Zn fzzz
87 0.275163 1 Zn fyyz 82 0.236139 1 Zn fxxz
Vector 56 Occ=0.000000D+00 E= 8.753889D-02
MO Center= -7.1D-01, 1.6D-01, -2.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.239952 1 Zn px 169 -15.851449 3 S s
132 14.418428 2 S s 133 5.395263 2 S px
170 5.265829 3 S px 7 2.381483 1 Zn s
18 -0.972048 1 Zn px 179 0.757510 3 S px
27 0.733489 1 Zn px 162 -0.726458 3 S s
Vector 57 Occ=0.000000D+00 E= 9.759105D-02
MO Center= 7.8D-01, 1.5D-01, -5.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.660762 1 Zn s 169 3.673716 3 S s
24 -3.275825 1 Zn px 170 -2.724010 3 S px
162 -2.631620 3 S s 125 -2.594972 2 S s
59 -2.533508 1 Zn dzz 132 -2.523173 2 S s
57 -2.479692 1 Zn dyy 142 -2.310548 2 S px
Vector 58 Occ=0.000000D+00 E= 1.679732D-01
MO Center= 5.7D-01, 1.5D-01, -3.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.323335 3 S py 171 -1.899522 3 S py
143 -1.754784 2 S py 134 1.278338 2 S py
177 -0.711217 3 S py 140 0.593904 2 S py
189 0.248759 3 S dxy 49 -0.163208 1 Zn dxy
28 0.143950 1 Zn py 174 -0.110972 3 S py
Vector 59 Occ=0.000000D+00 E= 1.747986D-01
MO Center= -7.7D-01, 1.6D-01, -9.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.421147 2 S pz 135 -1.951436 2 S pz
181 -1.644233 3 S pz 172 1.175610 3 S pz
141 -0.776127 2 S pz 178 0.550146 3 S pz
153 -0.231912 2 S dxz 29 0.179844 1 Zn pz
50 0.164995 1 Zn dxz 138 -0.115388 2 S pz
Vector 60 Occ=0.000000D+00 E= 1.761539D-01
MO Center= -1.6D-01, 1.6D-01, -2.0D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.875565 1 Zn s 54 -7.406522 1 Zn dxx
59 -3.613997 1 Zn dzz 57 -3.535097 1 Zn dyy
142 3.496401 2 S px 179 -3.076842 3 S px
8 -2.827849 1 Zn s 162 2.780398 3 S s
125 2.697711 2 S s 132 2.521189 2 S s
Vector 61 Occ=0.000000D+00 E= 1.775108D-01
MO Center= 8.0D-01, 1.5D-01, -3.2D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.291442 3 S dyz 155 -0.842153 2 S dyz
186 0.285837 3 S dyz 58 -0.206044 1 Zn dyz
149 -0.181943 2 S dyz 84 0.161472 1 Zn fxyz
52 0.025936 1 Zn dyz
Vector 62 Occ=0.000000D+00 E= 1.795736D-01
MO Center= 5.6D-01, 1.6D-01, -4.0D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.107199 1 Zn s 54 -2.966786 1 Zn dxx
57 -1.837028 1 Zn dyy 59 -1.659465 1 Zn dzz
142 1.324442 2 S px 8 -1.220886 1 Zn s
162 0.934193 3 S s 125 0.924844 2 S s
179 -0.815207 3 S px 133 -0.699323 2 S px
Vector 63 Occ=0.000000D+00 E= 1.933254D-01
MO Center= -5.8D-01, 1.6D-01, -2.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.280566 2 S py 134 2.208809 2 S py
171 1.773874 3 S py 180 -1.625842 3 S py
28 -0.914537 1 Zn py 140 0.666166 2 S py
152 0.614902 2 S dxy 189 -0.598395 3 S dxy
177 0.449537 3 S py 25 -0.231484 1 Zn py
Vector 64 Occ=0.000000D+00 E= 2.025153D-01
MO Center= 7.3D-01, 1.5D-01, 1.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.393603 3 S pz 172 2.295891 3 S pz
135 1.712899 2 S pz 144 -1.610961 2 S pz
29 -0.909930 1 Zn pz 178 0.694121 3 S pz
190 -0.582533 3 S dxz 153 0.552859 2 S dxz
141 0.462243 2 S pz 26 -0.232763 1 Zn pz
Vector 65 Occ=0.000000D+00 E= 2.262738D-01
MO Center= -8.6D-01, 1.6D-01, -7.6D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.293920 2 S dyz 192 0.831748 3 S dyz
58 -0.724195 1 Zn dyz 149 0.289792 2 S dyz
186 0.190807 3 S dyz 52 0.071592 1 Zn dyz
40 0.052577 1 Zn dyz 84 -0.031798 1 Zn fxyz
109 0.027646 1 Zn gxxyz
Vector 66 Occ=0.000000D+00 E= 2.271302D-01
MO Center= -8.3D-01, 1.6D-01, -1.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.128058 3 S s 7 -0.851731 1 Zn s
24 -0.779265 1 Zn px 156 0.645838 2 S dzz
154 -0.639436 2 S dyy 57 0.518941 1 Zn dyy
132 -0.464053 2 S s 179 -0.446028 3 S px
191 -0.420256 3 S dyy 193 0.409613 3 S dzz
Vector 67 Occ=0.000000D+00 E= 2.409676D-01
MO Center= 4.4D-01, 1.6D-01, 2.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.561925 1 Zn px 169 -14.171873 3 S s
132 12.314476 2 S s 179 4.247126 3 S px
142 3.515777 2 S px 162 -1.770524 3 S s
27 1.673450 1 Zn px 170 1.530534 3 S px
133 1.340131 2 S px 125 1.031175 2 S s
Vector 68 Occ=0.000000D+00 E= 2.621463D-01
MO Center= 5.9D-02, 1.6D-01, -2.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.595047 3 S py 143 1.430170 2 S py
171 -1.220797 3 S py 134 -1.151853 2 S py
189 -0.935174 3 S dxy 152 0.880032 2 S dxy
16 -0.477674 1 Zn py 28 0.449158 1 Zn py
140 -0.421546 2 S py 177 -0.412769 3 S py
Vector 69 Occ=0.000000D+00 E= 2.745316D-01
MO Center= -1.2D-01, 1.6D-01, 4.4D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.468879 2 S pz 181 1.359560 3 S pz
172 -1.096309 3 S pz 135 -1.081422 2 S pz
153 1.000324 2 S dxz 190 -0.870878 3 S dxz
17 -0.467540 1 Zn pz 178 -0.410178 3 S pz
29 0.406927 1 Zn pz 141 -0.383937 2 S pz
Vector 70 Occ=0.000000D+00 E= 2.864988D-01
MO Center= -2.9D-01, 1.6D-01, -4.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.454391 1 Zn s 169 -8.632423 3 S s
132 -6.331675 2 S s 170 3.525350 3 S px
125 3.410347 2 S s 59 -2.742720 1 Zn dzz
57 -2.716836 1 Zn dyy 133 -2.466500 2 S px
24 2.006290 1 Zn px 124 -1.287677 2 S s
Vector 71 Occ=0.000000D+00 E= 3.016080D-01
MO Center= 2.3D-01, 1.6D-01, 5.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.216049 1 Zn px 132 7.542324 2 S s
162 -6.483619 3 S s 125 5.987895 2 S s
169 -4.630707 3 S s 7 -3.761971 1 Zn s
133 2.726430 2 S px 161 1.927656 3 S s
124 -1.548990 2 S s 188 1.536492 3 S dxx
Vector 72 Occ=0.000000D+00 E= 3.682069D-01
MO Center= -9.8D-02, 1.6D-01, -4.7D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.699393 1 Zn dxy 180 -1.672406 3 S py
143 1.628104 2 S py 49 -1.256815 1 Zn dxy
152 1.015460 2 S dxy 189 0.916114 3 S dxy
31 0.577294 1 Zn dxy 171 0.526461 3 S py
134 -0.519508 2 S py 37 -0.340877 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 3.778729D-01
MO Center= 1.9D-01, 1.6D-01, -7.4D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.680490 1 Zn dxz 181 -1.723849 3 S pz
144 1.532592 2 S pz 50 -1.296998 1 Zn dxz
190 1.020264 3 S dxz 153 0.901796 2 S dxz
32 0.599169 1 Zn dxz 172 0.557986 3 S pz
135 -0.464020 2 S pz 38 -0.347061 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 3.966234D-01
MO Center= 1.7D-02, 1.6D-01, -2.3D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.782001 1 Zn dxx 4 2.594733 1 Zn s
5 2.494618 1 Zn s 169 -2.037303 3 S s
59 1.805763 1 Zn dzz 57 1.793142 1 Zn dyy
132 -1.641045 2 S s 170 1.240923 3 S px
133 -1.070247 2 S px 162 -0.905535 3 S s
Vector 75 Occ=0.000000D+00 E= 5.002317D-01
MO Center= 1.6D-02, 1.6D-01, -2.0D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.710166 1 Zn dyz 58 -1.551055 1 Zn dyz
34 -1.364292 1 Zn dyz 40 0.659600 1 Zn dyz
109 0.275797 1 Zn gxxyz 116 0.275306 1 Zn gyyyz
118 0.274987 1 Zn gyzzz 46 -0.218781 1 Zn dyz
94 0.025019 1 Zn gxxyz 103 0.025140 1 Zn gyzzz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn 0.032022 0.299270 0.000000 -0.000006 0.000005 0.000048
2 S -4.187677 0.316948 0.000000 0.000001 -0.000002 -0.000024
3 S 4.155655 0.279878 -0.010000 0.000005 -0.000003 -0.000024
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.2005 -0.0009 -0.0000 -0.0903 0.0004 -0.0000 -0.1166 0.0005
2 -0.0009 0.0103 0.0000 0.0004 -0.0062 -0.0000 0.0005 -0.0042
3 -0.0000 0.0000 0.0099 0.0000 -0.0000 -0.0052 0.0000 0.0000
4 -0.0903 0.0004 0.0000 0.0925 -0.0004 -0.0000 -0.0022 0.0000
5 0.0004 -0.0062 -0.0000 -0.0004 0.0039 0.0000 0.0000 0.0021
6 -0.0000 -0.0000 -0.0052 -0.0000 0.0000 0.0029 -0.0000 -0.0000
7 -0.1166 0.0005 0.0000 -0.0022 0.0000 -0.0000 0.1188 -0.0005
8 0.0005 -0.0042 0.0000 0.0000 0.0021 -0.0000 -0.0005 0.0021
9 -0.0000 -0.0000 -0.0048 -0.0000 -0.0000 0.0024 -0.0000 0.0000
9
1 -0.0000
2 -0.0000
3 -0.0048
4 -0.0000
5 -0.0000
6 0.0024
7 -0.0000
8 0.0000
9 0.0024
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 0.0000 [ 0.0000]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = 0.0000 [ 0.0000]
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-152501-perm/dft-b3lyp-152501.hess
derivative dipole written to
/people/bylaska/Work/SNWC/tifany-152501-perm/dft-b3lyp-152501.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-152501-perm/dft-b3lyp-152501.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
Zn 1 3.2022487D-02 2.9926993D-01 0.0000000D+00 6.3929100D+01
S 2 -4.1876775D+00 3.1694812D-01 0.0000000D+00 3.1972070D+01
S 3 4.1556550D+00 2.7987783D-01 0.0000000D+00 3.1972070D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9
----- ----- ----- ----- -----
1 3.13641D+00
2 -1.40170D-02 1.60805D-01
3 -6.97074D-07 9.56608D-07 1.54626D-01
4 -1.99654D+00 7.82036D-03 1.76994D-06 2.89466D+00
5 7.89802D-03 -1.37622D-01 -1.20312D-06 -1.15422D-02 1.22854D-01
6 -2.40820D-08 -1.20503D-06 -1.16089D-01 -1.24767D-06 1.82464D-06 9.06685D-02
7 -2.57853D+00 1.15064D-02 1.86224D-07 -7.03012D-02 6.73028D-04 -8.25829D-11 3.71647D+00
8 1.15778D-02 -9.39816D-02 9.32525D-08 7.79308D-04 6.66989D-02 -1.84360D-07 -1.70472D-02 6.61955D-02
9 -7.25655D-09 -6.87071D-07 -1.06201D-01 -7.37698D-09 -1.11721D-07 7.44846D-02 -1.22429D-07 5.67884D-07 7.56881D-02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -36.21 -8.73 -5.28 14.86 24.16 91.04
1 0.08912 -0.00014 -0.00000 -0.00000 -0.00007 0.00000
2 0.00026 0.08907 0.00000 0.00000 -0.00570 -0.00001
3 -0.00000 0.00000 -0.08873 0.00581 0.00000 0.08796
4 0.08756 -0.00012 0.00000 -0.00000 -0.00049 0.00000
5 0.00002 0.09628 0.00000 -0.00001 -0.10508 0.00001
6 0.00000 0.00000 -0.08403 0.12477 -0.00001 -0.09300
7 0.08792 -0.00018 -0.00000 -0.00000 0.00062 0.00000
8 0.00004 0.07838 0.00001 0.00001 0.14202 0.00001
9 -0.00000 0.00001 -0.09207 -0.12507 0.00001 -0.08461
7 8 9
Frequency 93.45 293.89 415.35
1 -0.00027 0.01579 -0.08631
2 -0.08761 -0.00005 0.00040
3 -0.00001 -0.00000 0.00000
4 0.00054 -0.13927 0.06492
5 0.10472 0.00058 -0.00027
6 0.00001 0.00000 -0.00000
7 0.00047 0.10669 0.11029
8 0.07045 -0.00051 -0.00051
9 0.00001 0.00000 -0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -36.207 || 0.000 0.000 0.000
2 -8.730 || 0.000 0.000 0.000
3 -5.280 || 0.000 0.000 0.000
4 14.863 || 0.000 0.000 0.000
5 24.164 || 0.000 0.000 0.000
6 91.043 || 0.000 0.000 0.000
7 93.445 || 0.000 0.000 0.000
8 293.893 || 0.000 0.000 0.000
9 415.352 || 0.000 0.000 0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -36.207 || 0.000000 0.000 0.000 NaN
2 -8.730 || 0.000000 0.000 0.000 NaN
3 -5.280 || 0.000000 0.000 0.000 NaN
4 14.863 || 0.000000 0.000 0.000 NaN
5 24.164 || 0.000000 0.000 0.000 NaN
6 91.043 || 0.000000 0.000 0.000 NaN
7 93.445 || 0.000000 0.000 0.000 NaN
8 293.893 || 0.000000 0.000 0.000 NaN
9 415.352 || 0.000000 0.000 0.000 NaN
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:4.9924D-35
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9
----- ----- ----- ----- -----
1 3.19149D+00
2 -1.38335D-02 1.61937D-01
3 -5.78633D-20 3.96969D-20 0.00000D+00
4 -1.96560D+00 7.99067D-03 8.81155D-20 2.87202D+00
5 7.91214D-03 -1.13165D-01 -2.79569D-20 -1.18850D-02 7.91158D-02
6 -2.65664D-20 7.05509D-20 0.00000D+00 5.02434D-20 -4.92602D-20 0.00000D+00
7 -2.54732D+00 1.15705D-02 -6.18418D-21 -9.25619D-02 6.96888D-04 -1.27753D-20 3.69460D+00
8 1.16491D-02 -1.15821D-01 -2.81033D-20 5.85839D-04 8.09047D-02 -5.03986D-20 -1.70582D-02 8.28723D-02
9 -3.58244D-20 8.49502D-20 -1.91852D-17 6.60512D-20 -5.96090D-20 0.00000D+00 -1.53809D-20 -6.05922D-20 0.00000D+00
center of mass
--------------
x = 0.00800280 y = 0.29884140 z = 0.00000000
moments of inertia (a.u.)
------------------
0.021991592610 4.943001407332 0.000000000000
4.943001407332 1112.880781452552 0.000000000000
0.000000000000 0.000000000000 1112.902773045162
Rotational Constants
--------------------
A= ********** cm-1 (********** K)
B= 0.054093 cm-1 ( 0.077826 K)
C= 0.054093 cm-1 ( 0.077826 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 1.144 kcal/mol ( 0.001823 au)
Thermal correction to Energy = 3.844 kcal/mol ( 0.006126 au)
Thermal correction to Enthalpy = 4.436 kcal/mol ( 0.007070 au)
Total Entropy = 57.989 cal/mol-K
- Translational = 40.433 cal/mol-K (mol. weight = 127.8732)
- Rotational = 11.588 cal/mol-K (symmetry # = 1)
- Vibrational = 5.968 cal/mol-K
Cv (constant volume heat capacity) = 11.036 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 5.077 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 0.00 0.00 0.00
1 0.08843 0.00001 -0.00001 0.00000 0.00000 0.00000
2 0.00000 0.07165 0.05184 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000 0.12507 0.00000 0.00000
4 0.08843 0.00031 -0.00044 0.00000 0.00000 0.00000
5 0.00000 0.14496 -0.05124 0.00000 0.00000 0.00000
6 0.00000 0.00000 0.00000 0.00000 0.17685 0.00000
7 0.08843 -0.00033 0.00046 0.00000 0.00000 0.00000
8 -0.00000 0.00000 0.15257 0.00000 0.00000 0.00000
9 0.00000 0.00000 0.00000 0.00000 0.00000 0.17685
7 8 9
P.Frequency 92.49 293.83 414.15
1 -0.00040 0.01624 -0.08694
2 -0.08844 -0.00005 0.00040
3 0.00000 0.00000 0.00000
4 0.00036 -0.13916 0.06396
5 0.08740 0.00059 -0.00027
6 0.00000 0.00000 0.00000
7 0.00044 0.10670 0.10987
8 0.08944 -0.00050 -0.00052
9 0.00000 0.00000 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.000 0.000 0.000
2 -0.000 || 0.000 0.000 0.000
3 -0.000 || 0.000 0.000 0.000
4 0.000 || 0.000 0.000 0.000
5 0.000 || 0.000 0.000 0.000
6 0.000 || 0.000 0.000 0.000
7 92.490 || 0.000 0.000 0.000
8 293.832 || 0.000 0.000 0.000
9 414.152 || 0.000 0.000 0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000000 0.000 0.000 NaN
2 -0.000 || 0.000000 0.000 0.000 NaN
3 -0.000 || 0.000000 0.000 0.000 NaN
4 0.000 || 0.000000 0.000 0.000 NaN
5 0.000 || 0.000000 0.000 0.000 NaN
6 0.000 || 0.000000 0.000 0.000 NaN
7 92.490 || 0.000000 0.000 0.000 NaN
8 293.832 || 0.000000 0.000 0.000 NaN
9 414.152 || 0.000000 0.000 0.000 NaN
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 2318.0s wall: 2487.8s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 30.000 2.223
2 16.000 2.023
3 16.000 2.023
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.03202249 0.29926993 0.00000000 2.223
2 -4.18767747 0.31694812 0.00000000 2.023
3 4.15565498 0.27987783 0.00000000 2.023
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 80, 0 ) 0
2 ( 100, 0 ) 0
3 ( 92, 0 ) 0
number of -cosmo- surface points = 272
molecular surface = 111.196 angstrom**2
molecular volume = 77.467 angstrom**3
G(cav/disp) = 1.416 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 3
No. of electrons : 61
Alpha electrons : 31
Beta electrons : 30
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 193
number of shells: 55
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 288
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 30.000 2.223
2 16.000 2.023
3 16.000 2.023
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.03202249 0.29926993 0.00000000 2.223
2 -4.18767747 0.31694812 0.00000000 2.023
3 4.15565498 0.27987783 0.00000000 2.023
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 80, 0 ) 0
2 ( 100, 0 ) 0
3 ( 92, 0 ) 0
number of -cosmo- surface points = 272
molecular surface = 111.196 angstrom**2
molecular volume = 77.467 angstrom**3
G(cav/disp) = 1.416 kcal/mol
...... end of -cosmo- initialization ......
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.54D-06 2.51D-06 2.51D-06 4.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S2Zn1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
COSMO gas phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.5778545136 1.03D-04 2.34D-05 69590.5
COSMO solvation phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2575.6751012937 7.14D-02 1.99D-02 69606.3
2 -2575.6774606539 2.63D-02 1.44D-02 69679.3
3 -2575.6785186509 1.74D-02 1.09D-02 69795.8
4 -2575.6793322593 1.36D-02 5.29D-03 69928.6
5 -2575.6794540343 1.09D-02 3.11D-03 70045.3
6 -2575.6795352795 3.44D-03 2.14D-03 70145.9
7 -2575.6795661376 1.80D-03 9.98D-04 70262.8
8 -2575.6795680963 6.90D-04 3.67D-04 70365.7
9 -2575.6795695366 4.55D-04 1.74D-04 70468.2
Total DFT energy = -2575.679569536641
One electron energy = -4075.767807406443
Coulomb energy = 1373.295961889176
Exchange-Corr. energy = -122.303195158132
Nuclear repulsion energy = 260.834984366765
COSMO energy = -11.739513228007
Numeric. integr. density = 60.999999950493
Total iterative time = 890.9s
COSMO solvation results
-----------------------
gas phase energy = -2575.577854513635
sol phase energy = -2575.679569536641
(electrostatic) solvation energy = 0.101715023006 ( 63.83 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.473344D+02
MO Center= 1.7D-02, 1.6D-01, -7.5D-16, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001186 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.899963D+01
MO Center= -2.2D+00, 1.7D-01, 2.3D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654168 2 S s 120 0.410899 2 S s
Vector 3 Occ=1.000000D+00 E=-8.889596D+01
MO Center= 2.2D+00, 1.5D-01, 2.2D-15, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654158 3 S s 157 0.410941 3 S s
Vector 4 Occ=1.000000D+00 E=-4.228139D+01
MO Center= 1.7D-02, 1.6D-01, -2.5D-13, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986483 1 Zn s 3 -0.045011 1 Zn s
4 0.033532 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.725904D+01
MO Center= 1.7D-02, 1.6D-01, -4.7D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998880 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.725878D+01
MO Center= 1.7D-02, 1.6D-01, 4.8D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998889 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.725727D+01
MO Center= 1.7D-02, 1.6D-01, 1.5D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998857 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.078850D+00
MO Center= -2.2D+00, 1.7D-01, 8.9D-13, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588813 2 S s 122 0.522546 2 S s
121 -0.320747 2 S s 120 -0.119662 2 S s
124 0.026642 2 S s
Vector 9 Occ=1.000000D+00 E=-7.979122D+00
MO Center= 2.2D+00, 1.5D-01, -2.1D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.590425 3 S s 159 0.521129 3 S s
158 -0.320541 3 S s 157 -0.119600 3 S s
161 0.026895 3 S s
Vector 10 Occ=1.000000D+00 E=-6.046781D+00
MO Center= -2.2D+00, 1.7D-01, 5.4D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.706882 2 S py 127 0.378574 2 S py
137 0.059535 2 S py
Vector 11 Occ=1.000000D+00 E=-6.045303D+00
MO Center= -2.2D+00, 1.7D-01, -7.2D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.706919 2 S pz 128 0.378602 2 S pz
138 0.059422 2 S pz
Vector 12 Occ=1.000000D+00 E=-6.032142D+00
MO Center= -2.2D+00, 1.7D-01, 1.4D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707015 2 S px 126 0.378592 2 S px
136 0.059920 2 S px
Vector 13 Occ=1.000000D+00 E=-5.938943D+00
MO Center= 2.2D+00, 1.5D-01, 7.4D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707219 3 S px 163 0.378047 3 S px
173 0.060728 3 S px
Vector 14 Occ=1.000000D+00 E=-5.937019D+00
MO Center= 2.2D+00, 1.5D-01, -6.7D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.707911 3 S py 164 0.377409 3 S py
174 0.059629 3 S py
Vector 15 Occ=1.000000D+00 E=-5.935548D+00
MO Center= 2.2D+00, 1.5D-01, 1.4D-11, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707532 3 S pz 165 0.378324 3 S pz
175 0.058689 3 S pz
Vector 16 Occ=1.000000D+00 E=-4.915787D+00
MO Center= 1.5D-02, 1.6D-01, -9.4D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622126 1 Zn s 4 0.315234 1 Zn s
5 -0.145838 1 Zn s 30 0.145928 1 Zn dxx
33 0.145955 1 Zn dyy 35 0.145757 1 Zn dzz
6 0.087372 1 Zn s 48 0.069489 1 Zn dxx
51 0.069187 1 Zn dyy 53 0.069195 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.307170D+00
MO Center= 1.6D-02, 1.6D-01, -6.8D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984799 1 Zn py 19 -0.026541 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.306514D+00
MO Center= 1.6D-02, 1.6D-01, 3.9D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984870 1 Zn pz 20 -0.026580 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.305081D+00
MO Center= 1.8D-02, 1.6D-01, 2.2D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985573 1 Zn px 18 -0.028069 1 Zn px
Vector 20 Occ=1.000000D+00 E=-8.165732D-01
MO Center= -2.0D+00, 1.7D-01, 2.6D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.740714 2 S s 123 -0.368870 2 S s
125 0.260310 2 S s 122 -0.224152 2 S s
30 0.112120 1 Zn dxx 121 0.104116 2 S s
154 0.062678 2 S dyy 156 0.059913 2 S dzz
139 0.052601 2 S px 151 0.051471 2 S dxx
Vector 21 Occ=1.000000D+00 E=-6.950651D-01
MO Center= 1.8D+00, 1.5D-01, -2.2D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.632571 3 S s 160 -0.334166 3 S s
162 0.318512 3 S s 30 0.249270 1 Zn dxx
159 -0.210369 3 S s 33 -0.123554 1 Zn dyy
35 -0.119353 1 Zn dzz 158 0.097045 3 S s
124 -0.077442 2 S s 188 0.069879 3 S dxx
Vector 22 Occ=1.000000D+00 E=-5.878601D-01
MO Center= 3.2D-03, 1.6D-01, -4.8D-10, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.630634 1 Zn dxz 50 0.221359 1 Zn dxz
141 -0.053213 2 S pz 44 0.033871 1 Zn dxz
178 0.030043 3 S pz 153 -0.025676 2 S dxz
138 -0.025524 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.871044D-01
MO Center= 1.2D-04, 1.6D-01, 5.5D-10, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.631441 1 Zn dxy 49 0.222890 1 Zn dxy
140 -0.054959 2 S py 43 0.034156 1 Zn dxy
137 -0.026353 2 S py 152 -0.026064 2 S dxy
Vector 24 Occ=1.000000D+00 E=-5.846758D-01
MO Center= 1.8D-02, 1.6D-01, -4.3D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.878742 1 Zn dyy 35 -0.769834 1 Zn dzz
51 0.108843 1 Zn dyy 30 -0.104669 1 Zn dxx
53 -0.091804 1 Zn dzz 161 0.027661 3 S s
Vector 25 Occ=1.000000D+00 E=-5.846499D-01
MO Center= 1.6D-02, 1.6D-01, 3.9D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.660569 1 Zn dyz 52 0.202232 1 Zn dyz
46 0.035750 1 Zn dyz
Vector 26 Occ=1.000000D+00 E=-5.809378D-01
MO Center= 1.3D-01, 1.6D-01, -2.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.864140 1 Zn dxx 35 -0.547177 1 Zn dzz
33 -0.346847 1 Zn dyy 161 -0.214713 3 S s
124 -0.115658 2 S s 160 0.107674 3 S s
139 0.100953 2 S px 48 0.100137 1 Zn dxx
53 -0.082886 1 Zn dzz 159 0.069695 3 S s
Vector 27 Occ=1.000000D+00 E=-4.163076D-01
MO Center= -1.6D+00, 1.7D-01, -5.4D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.497884 2 S px 4 -0.270090 1 Zn s
136 0.245385 2 S px 30 -0.172314 1 Zn dxx
129 -0.169239 2 S px 125 -0.167980 2 S s
35 0.156422 1 Zn dzz 33 0.153097 1 Zn dyy
142 0.144010 2 S px 3 -0.141477 1 Zn s
Vector 28 Occ=1.000000D+00 E=-3.988131D-01
MO Center= -2.1D+00, 1.7D-01, 2.2D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.640595 2 S py 137 0.315142 2 S py
143 0.230941 2 S py 31 0.210988 1 Zn dxy
130 -0.211647 2 S py 127 -0.111019 2 S py
134 -0.060143 2 S py 152 0.047612 2 S dxy
16 0.029543 1 Zn py 19 0.027633 1 Zn py
Vector 29 Occ=1.000000D+00 E=-3.957874D-01
MO Center= -2.1D+00, 1.7D-01, -2.3D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.638189 2 S pz 138 0.314295 2 S pz
144 0.234448 2 S pz 131 -0.211048 2 S pz
32 0.203002 1 Zn dxz 128 -0.110748 2 S pz
135 -0.061159 2 S pz 153 0.046830 2 S dxz
17 0.030347 1 Zn pz 20 0.028390 1 Zn pz
Vector 30 Occ=1.000000D+00 E=-3.456169D-01
MO Center= 1.5D+00, 1.5D-01, -2.0D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.457253 3 S px 173 0.236775 3 S px
139 0.219533 2 S px 179 0.209735 3 S px
4 0.191434 1 Zn s 166 -0.164308 3 S px
162 0.161603 3 S s 161 0.125306 3 S s
24 0.122666 1 Zn px 132 0.116004 2 S s
Vector 31 Occ=1.000000D+00 E=-2.892053D-01
MO Center= 2.1D+00, 1.5D-01, -1.0D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.569513 3 S pz 181 0.343308 3 S pz
175 0.279353 3 S pz 168 -0.192324 3 S pz
32 -0.185349 1 Zn dxz 165 -0.101801 3 S pz
172 -0.070937 3 S pz 17 0.053504 1 Zn pz
20 0.048745 1 Zn pz 141 -0.048582 2 S pz
Vector 32 Occ=0.000000D+00 E=-2.014698D-01
MO Center= 2.0D+00, 1.5D-01, -3.9D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.539776 3 S py 180 0.362098 3 S py
174 0.260873 3 S py 167 -0.183018 3 S py
31 -0.170094 1 Zn dxy 164 -0.097081 3 S py
16 0.077203 1 Zn py 19 0.068898 1 Zn py
171 -0.055006 3 S py 140 -0.042407 2 S py
Vector 33 Occ=0.000000D+00 E=-8.396175D-02
MO Center= -1.9D-02, 1.6D-01, -1.6D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.570143 1 Zn s 4 -0.457688 1 Zn s
176 0.298813 3 S px 139 -0.294216 2 S px
30 0.264218 1 Zn dxx 124 -0.241903 2 S s
179 0.233710 3 S px 142 -0.227892 2 S px
132 -0.209915 2 S s 161 -0.194018 3 S s
Vector 34 Occ=0.000000D+00 E=-2.843689D-02
MO Center= -1.6D-02, 1.6D-01, 3.2D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.621774 1 Zn pz 17 0.340080 1 Zn pz
20 0.288417 1 Zn pz 29 0.195392 1 Zn pz
178 -0.188862 3 S pz 153 0.182504 2 S dxz
181 -0.169770 3 S pz 141 -0.159494 2 S pz
172 -0.141099 3 S pz 144 -0.123479 2 S pz
Vector 35 Occ=0.000000D+00 E=-2.426722D-02
MO Center= 6.8D-03, 1.6D-01, -3.1D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.625451 1 Zn py 16 0.340787 1 Zn py
19 0.288727 1 Zn py 177 -0.209889 3 S py
28 0.189666 1 Zn py 152 0.188444 2 S dxy
180 -0.184570 3 S py 171 -0.164732 3 S py
140 -0.159720 2 S py 143 -0.136814 2 S py
Vector 36 Occ=0.000000D+00 E= 6.398102D-03
MO Center= 2.2D+00, 1.5D-01, -5.5D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.965540 1 Zn s 132 -1.496873 2 S s
8 -1.230274 1 Zn s 27 -1.078239 1 Zn px
24 -0.997941 1 Zn px 169 0.834368 3 S s
133 -0.524848 2 S px 59 -0.267248 1 Zn dzz
4 -0.249786 1 Zn s 57 -0.249815 1 Zn dyy
Vector 37 Occ=0.000000D+00 E= 7.984089D-03
MO Center= -2.2D+00, 1.7D-01, -5.3D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.269639 1 Zn s 8 -1.876090 1 Zn s
169 -1.416317 3 S s 27 0.765335 1 Zn px
24 0.668972 1 Zn px 170 0.519540 3 S px
59 -0.433917 1 Zn dzz 57 -0.425503 1 Zn dyy
4 -0.401310 1 Zn s 54 -0.393460 1 Zn dxx
Vector 38 Occ=0.000000D+00 E= 2.309328D-02
MO Center= 1.0D-01, 1.6D-01, 1.6D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.275336 1 Zn pz 26 -0.638636 1 Zn pz
144 0.144382 2 S pz 153 -0.111100 2 S dxz
17 -0.095237 1 Zn pz 181 0.090674 3 S pz
20 -0.084199 1 Zn pz 190 0.076489 3 S dxz
135 -0.060041 2 S pz 178 -0.051065 3 S pz
Vector 39 Occ=0.000000D+00 E= 2.572756D-02
MO Center= -3.7D-02, 1.6D-01, -6.4D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.282440 1 Zn py 25 -0.631301 1 Zn py
143 0.132614 2 S py 152 -0.114064 2 S dxy
180 0.090766 3 S py 16 -0.089287 1 Zn py
19 -0.079419 1 Zn py 189 0.067886 3 S dxy
177 -0.047529 3 S py 55 0.042725 1 Zn dxy
Vector 40 Occ=0.000000D+00 E= 5.087119D-02
MO Center= -5.9D-02, 1.6D-01, -2.8D-09, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.948032 1 Zn s 133 -1.961027 2 S px
170 1.902833 3 S px 132 -1.042563 2 S s
179 -0.861961 3 S px 162 0.835337 3 S s
169 -0.836948 3 S s 142 0.756941 2 S px
125 0.714431 2 S s 8 -0.590924 1 Zn s
Vector 41 Occ=0.000000D+00 E= 6.645179D-02
MO Center= -1.0D-02, 1.6D-01, -1.2D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.373605 3 S pz 135 -1.216166 2 S pz
181 -0.564076 3 S pz 144 0.439460 2 S pz
56 -0.241455 1 Zn dxz 178 -0.095145 3 S pz
153 0.091181 2 S dxz 175 -0.083102 3 S pz
29 -0.080957 1 Zn pz 141 0.077283 2 S pz
Vector 42 Occ=0.000000D+00 E= 7.017637D-02
MO Center= -4.7D-01, 1.6D-01, 2.3D-07, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.479000 2 S py 171 -1.112140 3 S py
143 -0.528731 2 S py 180 0.501030 3 S py
55 0.247267 1 Zn dxy 28 -0.159888 1 Zn py
152 -0.108809 2 S dxy 25 -0.087604 1 Zn py
177 0.087568 3 S py 137 -0.085421 2 S py
Vector 43 Occ=0.000000D+00 E= 7.526563D-02
MO Center= -2.4D-01, 1.5D-01, -1.0D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 6.923055 3 S s 132 -6.877218 2 S s
24 -6.252500 1 Zn px 170 -3.435913 3 S px
133 -2.902975 2 S px 7 -2.379400 1 Zn s
8 0.888925 1 Zn s 142 -0.563559 2 S px
54 0.544865 1 Zn dxx 59 0.392323 1 Zn dzz
Vector 44 Occ=0.000000D+00 E= 8.378943D-02
MO Center= -1.3D-01, 1.6D-01, -1.6D-07, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.692333 1 Zn s 8 -3.446772 1 Zn s
169 2.373256 3 S s 54 -2.354396 1 Zn dxx
57 -1.859281 1 Zn dyy 59 -1.802894 1 Zn dzz
133 -1.393787 2 S px 24 -1.311522 1 Zn px
142 0.899317 2 S px 179 -0.761617 3 S px
Vector 45 Occ=0.000000D+00 E= 8.852370D-02
MO Center= 4.5D-01, 1.6D-01, -2.2D-08, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -5.069932 3 S s 132 4.945695 2 S s
24 2.745278 1 Zn px 27 2.516095 1 Zn px
7 -1.044835 1 Zn s 125 -1.032083 2 S s
162 0.905010 3 S s 179 0.795515 3 S px
142 0.508122 2 S px 8 0.422633 1 Zn s
Vector 46 Occ=0.000000D+00 E= 9.104898D-02
MO Center= -1.3D-01, 1.6D-01, 2.9D-07, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 2.076866 3 S pz 135 2.025730 2 S pz
29 -1.454298 1 Zn pz 181 -0.760285 3 S pz
26 -0.707389 1 Zn pz 144 -0.648819 2 S pz
153 -0.128581 2 S dxz 138 -0.080991 2 S pz
175 -0.078766 3 S pz 190 0.077353 3 S dxz
Vector 47 Occ=0.000000D+00 E= 9.518266D-02
MO Center= 4.7D-01, 1.5D-01, -1.1D-07, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 2.286959 3 S py 134 1.844241 2 S py
28 -1.446178 1 Zn py 180 -0.891915 3 S py
25 -0.709276 1 Zn py 143 -0.577872 2 S py
152 -0.116149 2 S dxy 174 -0.092856 3 S py
177 -0.087792 3 S py 189 0.078637 3 S dxy
Vector 48 Occ=0.000000D+00 E= 1.404763D-01
MO Center= -2.0D-01, 1.6D-01, -1.2D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.655527 1 Zn dyz 155 0.434179 2 S dyz
52 -0.200421 1 Zn dyz 192 0.184196 3 S dyz
40 -0.163600 1 Zn dyz 149 0.107648 2 S dyz
34 -0.086510 1 Zn dyz 116 -0.061492 1 Zn gyyyz
118 -0.061507 1 Zn gyzzz 109 -0.058926 1 Zn gxxyz
Vector 49 Occ=0.000000D+00 E= 1.424040D-01
MO Center= -2.1D-01, 1.6D-01, 7.0D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.923106 1 Zn dzz 57 -0.726513 1 Zn dyy
169 -0.385658 3 S s 132 0.360116 2 S s
24 0.351919 1 Zn px 7 -0.346008 1 Zn s
154 -0.220537 2 S dyy 156 0.219643 2 S dzz
133 0.187351 2 S px 170 0.163207 3 S px
Vector 50 Occ=0.000000D+00 E= 1.631433D-01
MO Center= 1.5D-01, 1.6D-01, -3.8D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 21.810012 1 Zn s 169 -10.987767 3 S s
132 -7.635293 2 S s 170 4.440609 3 S px
133 -3.691182 2 S px 24 1.582008 1 Zn px
8 -1.461066 1 Zn s 57 -1.246305 1 Zn dyy
59 -1.234639 1 Zn dzz 125 0.863055 2 S s
Vector 51 Occ=0.000000D+00 E= 1.704856D-01
MO Center= -1.5D-01, 1.6D-01, -4.7D-08, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.240283 1 Zn dxz 181 -0.972010 3 S pz
144 0.964616 2 S pz 26 0.689390 1 Zn pz
135 -0.651698 2 S pz 153 -0.547236 2 S dxz
190 -0.279740 3 S dxz 147 -0.174937 2 S dxz
32 -0.170724 1 Zn dxz 17 -0.164576 1 Zn pz
Vector 52 Occ=0.000000D+00 E= 1.740464D-01
MO Center= -1.7D-01, 1.6D-01, 7.7D-08, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.210408 1 Zn dxy 143 0.968156 2 S py
180 -0.968957 3 S py 25 0.756485 1 Zn py
134 -0.686944 2 S py 152 -0.564255 2 S dxy
189 -0.257051 3 S dxy 146 -0.178600 2 S dxy
31 -0.174250 1 Zn dxy 16 -0.171582 1 Zn py
Vector 53 Occ=0.000000D+00 E= 1.907149D-01
MO Center= -3.1D-01, 1.6D-01, -6.6D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.252921 1 Zn px 132 5.141671 2 S s
169 -4.639668 3 S s 7 -2.382267 1 Zn s
142 2.393720 2 S px 179 1.906212 3 S px
125 1.607287 2 S s 15 1.114752 1 Zn px
27 1.075426 1 Zn px 162 -0.819736 3 S s
Vector 54 Occ=0.000000D+00 E= 2.002924D-01
MO Center= 2.9D-02, 1.6D-01, 1.4D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.525900 1 Zn pz 17 -0.954511 1 Zn pz
172 -0.786391 3 S pz 20 -0.773367 1 Zn pz
56 -0.552136 1 Zn dxz 135 -0.500130 2 S pz
29 -0.477577 1 Zn pz 14 -0.312131 1 Zn pz
87 0.300272 1 Zn fyyz 89 0.301639 1 Zn fzzz
Vector 55 Occ=0.000000D+00 E= 2.022524D-01
MO Center= 7.7D-03, 1.6D-01, -1.1D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.504595 1 Zn py 16 -0.952068 1 Zn py
19 -0.771623 1 Zn py 171 -0.765293 3 S py
55 -0.612729 1 Zn dxy 28 -0.483225 1 Zn py
134 -0.475602 2 S py 13 -0.310371 1 Zn py
143 -0.302467 2 S py 86 0.298114 1 Zn fyyy
Vector 56 Occ=0.000000D+00 E= 2.257750D-01
MO Center= -1.5D+00, 1.6D-01, 1.8D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.130661 1 Zn px 132 13.929632 2 S s
169 -13.522866 3 S s 133 5.307475 2 S px
170 3.288351 3 S px 162 -2.338116 3 S s
179 2.126774 3 S px 4 -1.359764 1 Zn s
125 -1.268524 2 S s 5 -1.058897 1 Zn s
Vector 57 Occ=0.000000D+00 E= 2.370974D-01
MO Center= 1.8D+00, 1.5D-01, -4.5D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 7.980893 1 Zn px 132 7.407354 2 S s
169 -6.956643 3 S s 170 3.933071 3 S px
7 -2.996136 1 Zn s 162 2.742667 3 S s
125 2.611609 2 S s 179 -2.369791 3 S px
4 2.352908 1 Zn s 142 2.270959 2 S px
Vector 58 Occ=0.000000D+00 E= 2.958787D-01
MO Center= -1.7D+00, 1.7D-01, -4.3D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.454601 2 S dyz 58 -0.640484 1 Zn dyz
149 0.344875 2 S dyz 192 -0.327105 3 S dyz
84 -0.112599 1 Zn fxyz 52 0.073606 1 Zn dyz
186 -0.067186 3 S dyz 40 0.056489 1 Zn dyz
Vector 59 Occ=0.000000D+00 E= 2.965729D-01
MO Center= -1.7D+00, 1.7D-01, 2.6D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.742557 2 S dyy 156 -0.708845 2 S dzz
59 0.518309 1 Zn dzz 54 0.499999 1 Zn dxx
7 -0.426380 1 Zn s 132 -0.299987 2 S s
179 0.254392 3 S px 142 -0.248638 2 S px
162 -0.227924 3 S s 125 -0.225112 2 S s
Vector 60 Occ=0.000000D+00 E= 3.101625D-01
MO Center= -1.4D+00, 1.6D-01, 4.0D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.614215 2 S pz 135 -2.120362 2 S pz
181 -1.097215 3 S pz 141 -0.817745 2 S pz
172 0.644477 3 S pz 178 0.439098 3 S pz
29 0.312331 1 Zn pz 153 -0.263247 2 S dxz
138 -0.138458 2 S pz 50 0.125986 1 Zn dxz
Vector 61 Occ=0.000000D+00 E= 3.110566D-01
MO Center= -4.7D-01, 1.7D-01, 6.2D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.313646 1 Zn s 54 -8.269446 1 Zn dxx
57 -4.370374 1 Zn dyy 59 -4.315303 1 Zn dzz
142 3.573026 2 S px 162 3.102396 3 S s
179 -2.916339 3 S px 8 -2.826624 1 Zn s
125 2.708531 2 S s 132 2.656087 2 S s
Vector 62 Occ=0.000000D+00 E= 3.119480D-01
MO Center= -1.8D+00, 1.5D-01, -6.6D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.735547 2 S py 134 -2.263355 2 S py
140 -0.852275 2 S py 180 -0.716284 3 S py
28 0.415718 1 Zn py 177 0.337461 3 S py
171 0.321573 3 S py 152 -0.300643 2 S dxy
137 -0.144470 2 S py 7 0.136744 1 Zn s
Vector 63 Occ=0.000000D+00 E= 3.428089D-01
MO Center= 1.4D+00, 1.5D-01, 8.1D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.816493 3 S pz 172 -2.369204 3 S pz
135 -1.230323 2 S pz 144 1.059476 2 S pz
178 -0.858764 3 S pz 29 0.789927 1 Zn pz
153 -0.508440 2 S dxz 190 0.451017 3 S dxz
56 -0.371519 1 Zn dxz 141 -0.315783 2 S pz
Vector 64 Occ=0.000000D+00 E= 3.531485D-01
MO Center= 1.7D+00, 1.5D-01, 1.9D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.897579 3 S py 171 -2.368100 3 S py
134 -0.923013 2 S py 177 -0.911134 3 S py
28 0.722123 1 Zn py 143 0.665334 2 S py
152 -0.514259 2 S dxy 189 0.457855 3 S dxy
55 -0.447469 1 Zn dxy 140 -0.205321 2 S py
Vector 65 Occ=0.000000D+00 E= 3.804617D-01
MO Center= 3.1D-01, 1.6D-01, -1.2D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 12.422998 1 Zn px 169 -12.227215 3 S s
132 10.702376 2 S s 179 3.963950 3 S px
142 3.287128 2 S px 27 1.514294 1 Zn px
162 -1.432129 3 S s 170 1.155832 3 S px
54 1.093356 1 Zn dxx 133 0.988815 2 S px
Vector 66 Occ=0.000000D+00 E= 4.182536D-01
MO Center= 1.9D+00, 1.5D-01, 1.3D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.521133 3 S dyz 58 -0.627936 1 Zn dyz
186 0.325236 3 S dyz 155 0.289074 2 S dyz
84 0.106512 1 Zn fxyz 52 0.085835 1 Zn dyz
149 0.076488 2 S dyz 40 0.053518 1 Zn dyz
109 0.027368 1 Zn gxxyz
Vector 67 Occ=0.000000D+00 E= 4.221828D-01
MO Center= 1.9D+00, 1.5D-01, -1.8D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.749332 1 Zn s 132 -1.238804 2 S s
24 -0.878285 1 Zn px 191 -0.830838 3 S dyy
59 -0.708906 1 Zn dzz 193 0.682200 3 S dzz
162 0.469337 3 S s 133 -0.367067 2 S px
54 -0.211853 1 Zn dxx 5 -0.197910 1 Zn s
Vector 68 Occ=0.000000D+00 E= 4.250872D-01
MO Center= -4.8D-01, 1.6D-01, -3.1D-08, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.659506 2 S pz 153 1.130468 2 S dxz
135 -1.043336 2 S pz 56 0.978583 1 Zn dxz
181 0.886282 3 S pz 172 -0.833361 3 S pz
190 -0.725856 3 S dxz 17 -0.469758 1 Zn pz
20 -0.381097 1 Zn pz 178 -0.367140 3 S pz
Vector 69 Occ=0.000000D+00 E= 4.286564D-01
MO Center= -4.7D-01, 1.6D-01, 7.2D-08, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.689569 2 S py 152 1.134805 2 S dxy
55 1.098564 1 Zn dxy 134 -1.052127 2 S py
180 0.924852 3 S py 171 -0.885849 3 S py
189 -0.675873 3 S dxy 16 -0.460535 1 Zn py
177 -0.406617 3 S py 19 -0.373831 1 Zn py
Vector 70 Occ=0.000000D+00 E= 4.403487D-01
MO Center= -6.8D-01, 1.6D-01, -2.3D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.309868 1 Zn s 169 -10.201742 3 S s
24 7.173149 1 Zn px 125 5.867460 2 S s
170 3.748214 3 S px 57 -2.399824 1 Zn dyy
59 -2.370466 1 Zn dzz 162 -1.881952 3 S s
124 -1.866464 2 S s 151 -1.536734 2 S dxx
Vector 71 Occ=0.000000D+00 E= 4.688874D-01
MO Center= 7.6D-01, 1.6D-01, -3.4D-09, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.989555 1 Zn s 132 -9.603122 2 S s
24 -9.031738 1 Zn px 162 6.737813 3 S s
125 -4.052148 2 S s 133 -3.200598 2 S px
161 -2.058048 3 S s 57 -1.791455 1 Zn dyy
59 -1.745397 1 Zn dzz 169 1.690836 3 S s
Vector 72 Occ=0.000000D+00 E= 5.419534D-01
MO Center= 6.4D-01, 1.6D-01, 6.4D-08, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.566108 1 Zn dxz 181 -1.688634 3 S pz
144 1.325565 2 S pz 50 -1.240535 1 Zn dxz
190 1.206817 3 S dxz 153 0.698917 2 S dxz
32 0.578419 1 Zn dxz 172 0.552285 3 S pz
135 -0.346133 2 S pz 38 -0.340799 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 5.476732D-01
MO Center= 7.2D-01, 1.5D-01, -4.4D-08, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.530803 1 Zn dxy 180 -1.690607 3 S py
143 1.286558 2 S py 49 -1.250688 1 Zn dxy
189 1.228357 3 S dxy 152 0.657401 2 S dxy
31 0.584101 1 Zn dxy 171 0.554615 3 S py
37 -0.340342 1 Zn dxy 134 -0.329860 2 S py
Vector 74 Occ=0.000000D+00 E= 5.630207D-01
MO Center= -2.5D-01, 1.6D-01, -4.9D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.067078 1 Zn dxx 4 2.972110 1 Zn s
5 2.690226 1 Zn s 132 -2.049401 2 S s
169 -1.945860 3 S s 57 1.699050 1 Zn dyy
59 1.689953 1 Zn dzz 133 -1.394998 2 S px
7 1.189911 1 Zn s 142 1.168216 2 S px
Vector 75 Occ=0.000000D+00 E= 6.862081D-01
MO Center= 1.5D-02, 1.6D-01, 8.1D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.707006 1 Zn dyz 58 -1.521850 1 Zn dyz
34 -1.363793 1 Zn dyz 40 0.656749 1 Zn dyz
109 0.275433 1 Zn gxxyz 116 0.274781 1 Zn gyyyz
118 0.274576 1 Zn gyzzz 46 -0.217894 1 Zn dyz
Vector 76 Occ=0.000000D+00 E= 6.870631D-01
MO Center= 1.4D-02, 1.6D-01, 9.9D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.376932 1 Zn dyy 53 -1.329301 1 Zn dzz
59 0.803770 1 Zn dzz 57 -0.719312 1 Zn dyy
35 0.683162 1 Zn dzz 33 -0.679147 1 Zn dyy
41 -0.333929 1 Zn dzz 39 0.321628 1 Zn dyy
125 -0.246462 2 S s 54 0.186692 1 Zn dxx
Vector 77 Occ=0.000000D+00 E= 6.952625D-01
MO Center= -6.8D-01, 1.6D-01, -3.9D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.670724 2 S s 162 12.689063 3 S s
54 -9.737500 1 Zn dxx 4 5.428145 1 Zn s
142 4.854563 2 S px 5 3.804046 1 Zn s
179 -3.382144 3 S px 124 -2.953137 2 S s
161 -2.337985 3 S s 133 -1.792693 2 S px
Vector 78 Occ=0.000000D+00 E= 7.273529D-01
MO Center= 7.7D-01, 1.6D-01, -5.7D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.753899 3 S s 4 3.644413 1 Zn s
5 3.485091 1 Zn s 7 -3.435455 1 Zn s
179 -3.361929 3 S px 125 -3.053346 2 S s
15 -2.863409 1 Zn px 57 2.464705 1 Zn dyy
59 2.448860 1 Zn dzz 18 -2.211105 1 Zn px
Vector 79 Occ=0.000000D+00 E= 7.900040D-01
MO Center= 9.0D-02, 1.6D-01, -1.6D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.794061 1 Zn dxz 32 -1.295669 1 Zn dxz
56 -1.226253 1 Zn dxz 190 0.797430 3 S dxz
153 0.631351 2 S dxz 38 0.622151 1 Zn dxz
112 0.261198 1 Zn gxyyz 114 0.260867 1 Zn gxzzz
107 0.250791 1 Zn gxxxz 135 -0.212496 2 S pz
Vector 80 Occ=0.000000D+00 E= 7.904755D-01
MO Center= 2.2D-01, 1.7D-01, 4.9D-07, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.427981 1 Zn s 54 -11.332768 1 Zn dxx
5 -8.528710 1 Zn s 162 8.269907 3 S s
57 -7.472328 1 Zn dyy 59 -7.463442 1 Zn dzz
4 -7.027096 1 Zn s 125 5.396611 2 S s
3 -3.293334 1 Zn s 179 -3.126874 3 S px
Vector 81 Occ=0.000000D+00 E= 7.909206D-01
MO Center= 1.1D-01, 1.5D-01, -3.2D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.783346 1 Zn dxy 31 -1.288927 1 Zn dxy
55 -1.215636 1 Zn dxy 189 0.810043 3 S dxy
7 0.662737 1 Zn s 152 0.627231 2 S dxy
37 0.617804 1 Zn dxy 54 -0.564129 1 Zn dxx
5 -0.420846 1 Zn s 162 0.413816 3 S s
Vector 82 Occ=0.000000D+00 E= 9.363277D-01
MO Center= 1.3D-02, 1.6D-01, -3.5D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.565853 1 Zn fxxy 16 1.538349 1 Zn py
86 -1.379624 1 Zn fyyy 88 -1.376338 1 Zn fyzz
25 -1.334868 1 Zn py 19 0.960931 1 Zn py
13 0.871513 1 Zn py 171 0.366057 3 S py
22 -0.352239 1 Zn py 134 0.350945 2 S py
Vector 83 Occ=0.000000D+00 E= 9.368662D-01
MO Center= 1.3D-02, 1.6D-01, 6.7D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.564623 1 Zn fxxz 17 1.536573 1 Zn pz
87 -1.381054 1 Zn fyyz 89 -1.377593 1 Zn fzzz
26 -1.332949 1 Zn pz 20 0.959246 1 Zn pz
14 0.870517 1 Zn pz 172 0.364008 3 S pz
23 -0.352306 1 Zn pz 135 0.350628 2 S pz
Vector 84 Occ=0.000000D+00 E= 9.907537D-01
MO Center= 8.3D-02, 1.6D-01, 2.4D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.068074 1 Zn px 169 -6.786734 3 S s
132 5.833973 2 S s 170 2.088491 3 S px
15 -1.983412 1 Zn px 133 1.734527 2 S px
80 1.696972 1 Zn fxxx 83 1.658507 1 Zn fxyy
85 1.652563 1 Zn fxzz 18 -1.555137 1 Zn px
Vector 85 Occ=0.000000D+00 E= 1.159379D+00
MO Center= 3.0D-02, 1.6D-01, -5.9D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.759024 1 Zn s 5 4.188226 1 Zn s
54 3.421418 1 Zn dxx 132 -2.908868 2 S s
7 2.657600 1 Zn s 125 2.451605 2 S s
48 -2.433088 1 Zn dxx 162 2.312820 3 S s
169 -1.938380 3 S s 57 1.767709 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.432079D+00
MO Center= -6.4D-01, 1.6D-01, -6.0D-10, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.166559 2 S s 162 -5.825544 3 S s
151 -3.202447 2 S dxx 154 -3.146848 2 S dyy
156 -3.145070 2 S dzz 24 3.116592 1 Zn px
191 2.150237 3 S dyy 193 2.150361 3 S dzz
188 2.054227 3 S dxx 7 1.385807 1 Zn s
Vector 87 Occ=0.000000D+00 E= 1.511732D+00
MO Center= -1.1D+00, 1.6D-01, -2.5D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.525036 2 S py 143 -1.411004 2 S py
137 -1.362096 2 S py 81 1.173508 1 Zn fxxy
134 0.922646 2 S py 180 -0.599805 3 S py
171 0.483967 3 S py 177 0.482906 3 S py
174 -0.473573 3 S py 86 -0.465137 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.512844D+00
MO Center= -1.0D+00, 1.6D-01, 2.5D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.500365 2 S pz 144 -1.392484 2 S pz
138 -1.341280 2 S pz 82 1.183749 1 Zn fxxz
135 0.914039 2 S pz 181 -0.636141 3 S pz
178 0.528611 3 S pz 175 -0.511925 3 S pz
172 0.505388 3 S pz 87 -0.474463 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.560783D+00
MO Center= 9.8D-03, 1.6D-01, 5.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.946730 1 Zn fxyz 74 -0.271977 1 Zn fxyz
149 0.262767 2 S dyz 186 -0.218736 3 S dyz
64 0.108504 1 Zn fxyz 155 -0.040292 2 S dyz
Vector 90 Occ=0.000000D+00 E= 1.561025D+00
MO Center= 9.7D-03, 1.6D-01, 4.5D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.979161 1 Zn fxyy 85 -1.967339 1 Zn fxzz
73 -0.136100 1 Zn fxyy 150 -0.136620 2 S dzz
75 0.135711 1 Zn fxzz 148 0.126224 2 S dyy
162 0.118582 3 S s 185 -0.114737 3 S dyy
125 0.109974 2 S s 187 0.103744 3 S dzz
Vector 91 Occ=0.000000D+00 E= 1.571664D+00
MO Center= 1.7D-02, 1.6D-01, 4.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.452044 1 Zn fyyz 89 -0.827438 1 Zn fzzz
77 -0.165345 1 Zn fyyz 20 0.076185 1 Zn pz
67 0.067698 1 Zn fyyz 17 -0.066087 1 Zn pz
79 0.053876 1 Zn fzzz
Vector 92 Occ=0.000000D+00 E= 1.571673D+00
MO Center= 1.7D-02, 1.6D-01, 5.2D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.454126 1 Zn fyzz 86 -0.825374 1 Zn fyyy
78 -0.164908 1 Zn fyzz 19 0.075136 1 Zn py
16 -0.068185 1 Zn py 68 0.067719 1 Zn fyzz
76 0.054309 1 Zn fyyy
Vector 93 Occ=0.000000D+00 E= 1.601838D+00
MO Center= 6.2D-01, 1.6D-01, -2.3D-09, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.322051 3 S s 125 11.607005 2 S s
7 6.711976 1 Zn s 54 -6.445132 1 Zn dxx
188 -4.070905 3 S dxx 191 -3.521070 3 S dyy
193 -3.521824 3 S dzz 151 -3.144765 2 S dxx
132 -2.759700 2 S s 154 -2.671825 2 S dyy
Vector 94 Occ=0.000000D+00 E= 1.619863D+00
MO Center= 4.3D-01, 1.6D-01, -6.5D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.440605 3 S pz 175 1.321903 3 S pz
181 1.215157 3 S pz 141 1.189307 2 S pz
138 -1.023829 2 S pz 144 -0.907233 2 S pz
82 -0.787899 1 Zn fxxz 172 -0.679966 3 S pz
135 0.454355 2 S pz 50 0.374779 1 Zn dxz
Vector 95 Occ=0.000000D+00 E= 1.623861D+00
MO Center= 4.0D-01, 1.6D-01, 7.4D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -1.406386 3 S py 174 1.300608 3 S py
180 1.193235 3 S py 140 1.176257 2 S py
137 -1.009260 2 S py 143 -0.895297 2 S py
81 -0.870364 1 Zn fxxy 171 -0.667277 3 S py
134 0.447488 2 S py 49 0.363240 1 Zn dxy
Vector 96 Occ=0.000000D+00 E= 1.721830D+00
MO Center= -4.0D-01, 1.6D-01, -9.1D-11, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.622563 1 Zn s 5 2.757151 1 Zn s
7 -2.421452 1 Zn s 169 2.249870 3 S s
24 -1.960427 1 Zn px 54 1.835878 1 Zn dxx
57 1.783168 1 Zn dyy 59 1.783346 1 Zn dzz
132 -1.683191 2 S s 142 -1.567253 2 S px
Vector 97 Occ=0.000000D+00 E= 1.778398D+00
MO Center= 1.4D-01, 1.6D-01, 3.0D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.308971 1 Zn s 5 11.022670 1 Zn s
7 -9.040327 1 Zn s 54 8.535356 1 Zn dxx
57 7.231106 1 Zn dyy 59 7.232352 1 Zn dzz
3 6.925932 1 Zn s 48 6.005659 1 Zn dxx
51 5.145969 1 Zn dyy 53 5.143089 1 Zn dzz
Vector 98 Occ=0.000000D+00 E= 1.781773D+00
MO Center= 5.7D-01, 1.6D-01, -4.5D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.721723 1 Zn fxxz 178 -1.346690 3 S pz
175 1.115848 3 S pz 181 1.041292 3 S pz
141 -0.777466 2 S pz 144 0.666343 2 S pz
172 -0.668172 3 S pz 138 0.614634 2 S pz
87 -0.498705 1 Zn fyyz 89 -0.500978 1 Zn fzzz
Vector 99 Occ=0.000000D+00 E= 1.783864D+00
MO Center= 6.6D-01, 1.6D-01, 3.0D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.687633 1 Zn fxxy 177 -1.390328 3 S py
174 1.159002 3 S py 180 1.077645 3 S py
140 -0.751154 2 S py 171 -0.688949 3 S py
143 0.648331 2 S py 137 0.592182 2 S py
86 -0.488162 1 Zn fyyy 88 -0.489345 1 Zn fyzz
Vector 100 Occ=0.000000D+00 E= 1.986723D+00
MO Center= -2.2D+00, 1.7D-01, -9.9D-11, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.897716 2 S dyz 155 -1.229896 2 S dyz
84 -0.622893 1 Zn fxyz 58 0.152150 1 Zn dyz
Vector 101 Occ=0.000000D+00 E= 1.986869D+00
MO Center= -2.2D+00, 1.7D-01, -1.8D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.956919 2 S dyy 150 -0.939938 2 S dzz
154 -0.615716 2 S dyy 156 0.613839 2 S dzz
85 0.331246 1 Zn fxzz 83 -0.291632 1 Zn fxyy
54 0.101290 1 Zn dxx 57 0.098550 1 Zn dyy
162 -0.083489 3 S s 48 0.076462 1 Zn dxx
Vector 102 Occ=0.000000D+00 E= 2.011113D+00
MO Center= -3.3D-01, 1.6D-01, 2.5D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.007806 1 Zn dxx 48 2.786458 1 Zn dxx
162 -2.449419 3 S s 139 -2.148507 2 S px
4 2.030223 1 Zn s 176 1.888320 3 S px
125 -1.680630 2 S s 169 -1.515634 3 S s
3 1.432173 1 Zn s 136 1.093895 2 S px
Vector 103 Occ=0.000000D+00 E= 2.105299D+00
MO Center= 2.2D+00, 1.5D-01, 1.1D-09, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.910437 3 S dyz 192 -1.209814 3 S dyz
84 0.516945 1 Zn fxyz 58 0.146513 1 Zn dyz
149 0.046199 2 S dyz 155 -0.038488 2 S dyz
40 0.031251 1 Zn dyz 34 -0.029979 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 2.106911D+00
MO Center= 2.2D+00, 1.5D-01, -3.3D-10, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.958772 3 S dyy 187 -0.951289 3 S dzz
193 0.616898 3 S dzz 191 -0.593326 3 S dyy
83 0.295217 1 Zn fxyy 85 -0.220871 1 Zn fxzz
24 0.088078 1 Zn px 57 0.075218 1 Zn dyy
59 -0.071340 1 Zn dzz 169 -0.070726 3 S s
Vector 105 Occ=0.000000D+00 E= 2.145687D+00
MO Center= 5.6D-01, 1.6D-01, -1.2D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.865648 1 Zn px 132 3.790597 2 S s
169 -3.746909 3 S s 125 2.316220 2 S s
85 2.084933 1 Zn fxzz 83 2.073685 1 Zn fxyy
176 -2.020734 3 S px 15 -1.345179 1 Zn px
48 -1.228935 1 Zn dxx 188 1.061069 3 S dxx
Vector 106 Occ=0.000000D+00 E= 2.163339D+00
MO Center= -1.9D+00, 1.7D-01, 1.5D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.842761 2 S dxy 152 -1.596764 2 S dxy
81 0.901090 1 Zn fxxy 55 -0.507155 1 Zn dxy
49 -0.388654 1 Zn dxy 86 -0.365720 1 Zn fyyy
88 -0.366224 1 Zn fyzz 143 -0.323777 2 S py
37 -0.318215 1 Zn dxy 31 0.315784 1 Zn dxy
Vector 107 Occ=0.000000D+00 E= 2.165463D+00
MO Center= -1.9D+00, 1.7D-01, -1.1D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.842404 2 S dxz 153 -1.595503 2 S dxz
82 0.902927 1 Zn fxxz 56 -0.505680 1 Zn dxz
50 -0.383525 1 Zn dxz 87 -0.366138 1 Zn fyyz
89 -0.366604 1 Zn fzzz 144 -0.321924 2 S pz
32 0.308591 1 Zn dxz 38 -0.309773 1 Zn dxz
Vector 108 Occ=0.000000D+00 E= 2.253629D+00
MO Center= 1.9D+00, 1.5D-01, 4.2D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.859568 3 S dxy 189 -1.644745 3 S dxy
37 -1.058624 1 Zn dxy 31 0.953779 1 Zn dxy
49 -0.909659 1 Zn dxy 81 -0.654922 1 Zn fxxy
55 -0.407033 1 Zn dxy 111 -0.374771 1 Zn gxyyy
113 -0.374861 1 Zn gxyzz 180 0.340344 3 S py
Vector 109 Occ=0.000000D+00 E= 2.253785D+00
MO Center= 1.9D+00, 1.5D-01, -3.1D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.858960 3 S dxz 190 -1.644617 3 S dxz
38 -1.066805 1 Zn dxz 32 0.960805 1 Zn dxz
50 -0.913983 1 Zn dxz 82 -0.652029 1 Zn fxxz
56 -0.408289 1 Zn dxz 112 -0.377478 1 Zn gxyyz
114 -0.377575 1 Zn gxzzz 181 0.342707 3 S pz
Vector 110 Occ=0.000000D+00 E= 2.270755D+00
MO Center= 1.8D-02, 1.6D-01, 6.9D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.676214 1 Zn dyz 34 -3.922091 1 Zn dyz
52 2.358306 1 Zn dyz 109 1.507451 1 Zn gxxyz
116 1.507416 1 Zn gyyyz 118 1.508347 1 Zn gyzzz
46 -1.369203 1 Zn dyz 58 -0.781657 1 Zn dyz
94 0.213231 1 Zn gxxyz 101 0.213334 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.271171D+00
MO Center= 1.8D-02, 1.6D-01, 2.3D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.345284 1 Zn dyy 41 -2.330810 1 Zn dzz
33 -1.963694 1 Zn dyy 35 1.958384 1 Zn dzz
53 -1.184124 1 Zn dzz 51 1.174741 1 Zn dyy
108 0.754739 1 Zn gxxyy 115 0.757156 1 Zn gyyyy
110 -0.752536 1 Zn gxxzz 119 -0.750569 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.346300D+00
MO Center= 8.4D-02, 1.6D-01, -1.9D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.777835 1 Zn dxy 31 -4.053466 1 Zn dxy
49 2.717690 1 Zn dxy 111 1.529660 1 Zn gxyyy
113 1.530833 1 Zn gxyzz 106 1.519287 1 Zn gxxxy
43 -1.402299 1 Zn dxy 55 -1.347919 1 Zn dxy
183 0.353259 3 S dxy 180 0.310667 3 S py
Vector 113 Occ=0.000000D+00 E= 2.347569D+00
MO Center= 8.6D-02, 1.6D-01, 2.0D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.775813 1 Zn dxz 32 -4.051874 1 Zn dxz
50 2.715024 1 Zn dxz 112 1.528212 1 Zn gxyyz
114 1.529435 1 Zn gxzzz 107 1.518272 1 Zn gxxxz
44 -1.401556 1 Zn dxz 56 -1.346339 1 Zn dxz
184 0.355593 3 S dxz 181 0.310766 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.393021D+00
MO Center= -5.0D-01, 1.6D-01, -1.8D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.526622 1 Zn dxx 4 -3.673948 1 Zn s
5 -3.235836 1 Zn s 139 -2.666493 2 S px
125 -2.590593 2 S s 176 2.075974 3 S px
36 1.986786 1 Zn dxx 162 -1.935083 3 S s
35 1.765307 1 Zn dzz 33 1.752136 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.487846D+00
MO Center= 2.4D-01, 1.6D-01, 3.0D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.267365 1 Zn px 162 -2.151961 3 S s
176 1.933612 3 S px 125 1.882958 2 S s
18 1.735680 1 Zn px 83 -1.739955 1 Zn fxyy
85 -1.741278 1 Zn fxzz 188 -1.483605 3 S dxx
48 1.148461 1 Zn dxx 124 -1.152284 2 S s
Vector 116 Occ=0.000000D+00 E= 2.654275D+00
MO Center= 3.9D-01, 1.6D-01, 1.3D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.589692 3 S s 54 -3.799388 1 Zn dxx
125 3.695668 2 S s 36 2.431119 1 Zn dxx
30 -2.253865 1 Zn dxx 7 -2.237826 1 Zn s
169 1.759401 3 S s 161 -1.620439 3 S s
179 -1.458423 3 S px 132 1.396657 2 S s
Vector 117 Occ=0.000000D+00 E= 3.730697D+00
MO Center= -1.3D+00, 1.6D-01, -6.5D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.683915 2 S s 124 6.652416 2 S s
151 -3.334133 2 S dxx 161 -3.290273 3 S s
154 -3.267515 2 S dyy 156 -3.267037 2 S dzz
123 -2.782034 2 S s 145 -2.500964 2 S dxx
148 -2.493628 2 S dyy 150 -2.494138 2 S dzz
Vector 118 Occ=0.000000D+00 E= 3.870205D+00
MO Center= 1.2D+00, 1.5D-01, -3.0D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.602804 3 S s 161 6.410416 3 S s
125 6.332475 2 S s 7 5.398510 1 Zn s
188 -3.767160 3 S dxx 54 -3.739003 1 Zn dxx
191 -3.567874 3 S dyy 193 -3.567259 3 S dzz
124 3.280802 2 S s 160 -2.875462 3 S s
Vector 119 Occ=0.000000D+00 E= 3.922304D+00
MO Center= 1.7D-02, 1.6D-01, 1.7D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.467973 1 Zn fxxy 76 1.412050 1 Zn fyyy
78 1.409126 1 Zn fyzz 13 -1.218904 1 Zn py
86 -0.936698 1 Zn fyyy 88 -0.935360 1 Zn fyzz
81 -0.924700 1 Zn fxxy 16 0.542870 1 Zn py
25 -0.505771 1 Zn py 22 -0.398831 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.923811D+00
MO Center= 1.7D-02, 1.6D-01, -1.7D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.467908 1 Zn fxxz 77 1.413154 1 Zn fyyz
79 1.410022 1 Zn fzzz 14 -1.218324 1 Zn pz
87 -0.937400 1 Zn fyyz 89 -0.936041 1 Zn fzzz
82 -0.925242 1 Zn fxxz 17 0.542945 1 Zn pz
26 -0.505562 1 Zn pz 23 -0.398228 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 4.122669D+00
MO Center= 8.8D-02, 1.6D-01, -1.9D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.328504 1 Zn px 162 -1.907416 3 S s
132 1.750935 2 S s 161 -1.738917 3 S s
169 -1.543175 3 S s 73 -1.515513 1 Zn fxyy
75 -1.509861 1 Zn fxzz 70 -1.244038 1 Zn fxxx
12 1.182332 1 Zn px 80 1.085939 1 Zn fxxx
Vector 122 Occ=0.000000D+00 E= 4.375093D+00
MO Center= 2.0D-02, 1.6D-01, 1.9D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.446124 1 Zn s 3 14.635192 1 Zn s
48 11.369879 1 Zn dxx 51 11.008778 1 Zn dyy
53 11.008011 1 Zn dzz 6 -10.621371 1 Zn s
5 9.261758 1 Zn s 7 -6.265434 1 Zn s
54 6.171262 1 Zn dxx 57 6.101980 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.849993D+00
MO Center= 1.6D-02, 1.6D-01, 9.5D-12, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836502 1 Zn fyyz 87 -1.566292 1 Zn fyyz
79 -0.943771 1 Zn fzzz 89 0.525525 1 Zn fzzz
67 0.158689 1 Zn fyyz 69 -0.052933 1 Zn fzzz
20 -0.038709 1 Zn pz 17 0.034262 1 Zn pz
Vector 124 Occ=0.000000D+00 E= 4.849996D+00
MO Center= 1.6D-02, 1.6D-01, 2.0D-11, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.834704 1 Zn fyzz 88 -1.564986 1 Zn fyzz
76 -0.945569 1 Zn fyyy 86 0.526837 1 Zn fyyy
68 0.158657 1 Zn fyzz 66 -0.052965 1 Zn fyyy
19 -0.038857 1 Zn py 16 0.034680 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.858650D+00
MO Center= 1.6D-02, 1.6D-01, 1.4D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635345 1 Zn fxyz 84 -2.585517 1 Zn fxyz
64 0.259789 1 Zn fxyz 192 0.083444 3 S dyz
155 -0.073367 2 S dyz 186 -0.044472 3 S dyz
149 0.040129 2 S dyz
Vector 126 Occ=0.000000D+00 E= 4.858728D+00
MO Center= 1.6D-02, 1.6D-01, 4.0D-12, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.318367 1 Zn fxyy 75 -2.316966 1 Zn fxzz
83 -1.294492 1 Zn fxyy 85 1.291149 1 Zn fxzz
63 0.129848 1 Zn fxyy 65 -0.129947 1 Zn fxzz
191 0.042853 3 S dyy 193 -0.040659 3 S dzz
154 -0.037689 2 S dyy 156 0.035684 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.974206D+00
MO Center= 1.9D-02, 1.6D-01, -5.6D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.967949 1 Zn fxxy 81 -1.802588 1 Zn fxxy
78 -0.769044 1 Zn fyzz 76 -0.759982 1 Zn fyyy
88 0.561598 1 Zn fyzz 86 0.556646 1 Zn fyyy
189 -0.280599 3 S dxy 152 0.253869 2 S dxy
61 0.169350 1 Zn fxxy 177 0.142671 3 S py
Vector 128 Occ=0.000000D+00 E= 4.975326D+00
MO Center= 1.8D-02, 1.6D-01, 5.6D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.967832 1 Zn fxxz 82 -1.802677 1 Zn fxxz
79 -0.764969 1 Zn fzzz 77 -0.755038 1 Zn fyyz
89 0.559307 1 Zn fzzz 87 0.553839 1 Zn fyyz
190 -0.280393 3 S dxz 153 0.253894 2 S dxz
62 0.169467 1 Zn fxxz 178 0.142445 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.274681D+00
MO Center= 1.6D-02, 1.6D-01, -2.5D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.980603 1 Zn fxyy 85 1.984526 1 Zn fxzz
73 -1.710176 1 Zn fxyy 75 -1.716875 1 Zn fxzz
70 1.468481 1 Zn fxxx 15 -1.189221 1 Zn px
24 1.175652 1 Zn px 169 -1.080351 3 S s
162 1.074062 3 S s 132 0.898214 2 S s
Vector 130 Occ=0.000000D+00 E= 6.177769D+00
MO Center= 1.8D-02, 1.6D-01, 7.5D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.291228 1 Zn dyz 40 -3.933917 1 Zn dyz
109 -3.380028 1 Zn gxxyz 116 -3.392112 1 Zn gyyyz
118 -3.389318 1 Zn gyzzz 46 1.672285 1 Zn dyz
52 -1.348426 1 Zn dyz 58 0.399337 1 Zn dyz
94 -0.064725 1 Zn gxxyz 103 -0.062896 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 6.177921D+00
MO Center= 1.8D-02, 1.6D-01, 4.8D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.650296 1 Zn dyy 35 -2.641135 1 Zn dzz
39 -1.975844 1 Zn dyy 41 1.958305 1 Zn dzz
108 -1.694012 1 Zn gxxyy 115 -1.702468 1 Zn gyyyy
110 1.686054 1 Zn gxxzz 119 1.688292 1 Zn gzzzz
45 0.841780 1 Zn dyy 47 -0.830588 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.235342D+00
MO Center= 1.7D-02, 1.6D-01, -2.5D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.520535 1 Zn dxy 37 -4.162339 1 Zn dxy
111 -3.508388 1 Zn gxyyy 113 -3.505516 1 Zn gxyzz
106 -3.415544 1 Zn gxxxy 43 1.753323 1 Zn dxy
49 -1.620296 1 Zn dxy 55 0.661645 1 Zn dxy
180 -0.110380 3 S py 143 0.108184 2 S py
Vector 133 Occ=0.000000D+00 E= 6.236534D+00
MO Center= 1.7D-02, 1.6D-01, 2.6D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.520878 1 Zn dxz 38 -4.162756 1 Zn dxz
112 -3.509284 1 Zn gxyyz 114 -3.506419 1 Zn gxzzz
107 -3.416489 1 Zn gxxxz 44 1.753446 1 Zn dxz
50 -1.620139 1 Zn dxz 56 0.661382 1 Zn dxz
181 -0.110424 3 S pz 144 0.108122 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.396657D+00
MO Center= 2.2D-02, 1.6D-01, 1.1D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.593704 1 Zn dxx 36 -2.871505 1 Zn dxx
54 2.274982 1 Zn dxx 162 -2.183529 3 S s
105 -2.106795 1 Zn gxxxx 117 2.103432 1 Zn gyyzz
125 -1.888646 2 S s 35 -1.806906 1 Zn dzz
33 -1.792576 1 Zn dyy 48 -1.512241 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.266072D+00
MO Center= 1.7D-02, 1.6D-01, -5.3D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.868819 1 Zn gyyzz 115 -0.877816 1 Zn gyyyy
108 0.742769 1 Zn gxxyy 102 -0.707412 1 Zn gyyzz
119 -0.654635 1 Zn gzzzz 110 -0.609899 1 Zn gxxzz
4 -0.455862 1 Zn s 48 -0.168346 1 Zn dxx
51 -0.165051 1 Zn dyy 53 -0.165591 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.266095D+00
MO Center= 1.7D-02, 1.6D-01, -6.0D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.427980 1 Zn gyyyz 118 -2.965079 1 Zn gyzzz
109 -1.402572 1 Zn gxxyz 101 -0.527761 1 Zn gyyyz
103 0.455695 1 Zn gyzzz 94 0.215404 1 Zn gxxyz
112 0.057802 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.267264D+00
MO Center= 1.8D-02, 1.6D-01, -1.3D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.797636 1 Zn gxyzz 111 -2.402866 1 Zn gxyyy
98 -1.044933 1 Zn gxyzz 96 0.370457 1 Zn gxyyy
106 0.145967 1 Zn gxxxy 108 -0.031861 1 Zn gxxyy
117 -0.030239 1 Zn gyyzz 110 0.027213 1 Zn gxxzz
Vector 138 Occ=0.000000D+00 E= 7.267264D+00
MO Center= 1.8D-02, 1.6D-01, 2.8D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.995861 1 Zn gxyyz 114 -2.205800 1 Zn gxzzz
97 -1.076982 1 Zn gxyyz 99 0.338588 1 Zn gxzzz
107 -0.134489 1 Zn gxxxz 109 0.058625 1 Zn gxxyz
116 -0.030441 1 Zn gyyyz
Vector 139 Occ=0.000000D+00 E= 7.267498D+00
MO Center= 1.8D-02, 1.6D-01, 1.4D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.253083 1 Zn gxxyz 118 -1.822005 1 Zn gyzzz
94 -1.115249 1 Zn gxxyz 116 -0.586488 1 Zn gyyyz
103 0.281170 1 Zn gyzzz 101 0.091106 1 Zn gyyyz
112 -0.067281 1 Zn gxyyz 107 0.032226 1 Zn gxxxz
Vector 140 Occ=0.000000D+00 E= 7.267511D+00
MO Center= 1.8D-02, 1.6D-01, 1.2D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.644876 1 Zn gxxyy 110 -3.617313 1 Zn gxxzz
117 -0.916487 1 Zn gyyzz 119 0.740346 1 Zn gzzzz
93 -0.570528 1 Zn gxxyy 95 0.546115 1 Zn gxxzz
115 -0.465395 1 Zn gyyyy 102 0.131763 1 Zn gyyzz
104 -0.118946 1 Zn gzzzz 4 0.094569 1 Zn s
Vector 141 Occ=0.000000D+00 E= 7.278442D+00
MO Center= 1.8D-02, 1.6D-01, 6.2D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.551720 1 Zn gxxxy 113 -2.817817 1 Zn gxyzz
111 -2.441260 1 Zn gxyyy 91 -0.529471 1 Zn gxxxy
98 0.448022 1 Zn gxyzz 96 0.390146 1 Zn gxyyy
31 -0.145015 1 Zn dxy 37 0.123261 1 Zn dxy
49 0.092429 1 Zn dxy 189 0.084324 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.279916D+00
MO Center= 1.8D-02, 1.6D-01, -3.7D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.551691 1 Zn gxxxz 114 -2.623426 1 Zn gxzzz
112 -2.276538 1 Zn gxyyz 92 -0.529494 1 Zn gxxxz
99 0.417915 1 Zn gxzzz 97 0.364610 1 Zn gxyyz
32 -0.143895 1 Zn dxz 38 0.122461 1 Zn dxz
50 0.092100 1 Zn dxz 190 0.084246 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.360826D+00
MO Center= 1.8D-02, 1.6D-01, 1.1D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.849274 1 Zn gxxzz 108 2.776896 1 Zn gxxyy
105 -1.512639 1 Zn gxxxx 117 -0.980779 1 Zn gyyzz
3 0.748023 1 Zn s 48 -0.666377 1 Zn dxx
4 0.649506 1 Zn s 5 0.645595 1 Zn s
95 -0.606779 1 Zn gxxzz 93 -0.595764 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.227752D+00
MO Center= 1.8D-02, 1.6D-01, -5.7D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.338132 1 Zn s 3 27.312390 1 Zn s
6 -24.368160 1 Zn s 48 20.200774 1 Zn dxx
51 19.785481 1 Zn dyy 53 19.784797 1 Zn dzz
108 -17.449134 1 Zn gxxyy 110 -17.449768 1 Zn gxxzz
117 -17.443029 1 Zn gyyzz 39 -11.916239 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.216089D+01
MO Center= -2.0D+00, 1.7D-01, -8.6D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.979803 2 S s 125 4.135245 2 S s
122 -3.098427 2 S s 145 -2.379806 2 S dxx
148 -2.369730 2 S dyy 150 -2.369828 2 S dzz
154 -1.818824 2 S dyy 156 -1.818780 2 S dzz
151 -1.799021 2 S dxx 123 1.695022 2 S s
Vector 146 Occ=0.000000D+00 E= 1.228759D+01
MO Center= 2.0D+00, 1.5D-01, -3.5D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.938893 3 S s 162 4.686155 3 S s
159 -3.097896 3 S s 182 -2.401689 3 S dxx
185 -2.395707 3 S dyy 187 -2.394490 3 S dzz
125 1.973658 2 S s 7 1.934902 1 Zn s
188 -1.914970 3 S dxx 191 -1.907193 3 S dyy
Vector 147 Occ=0.000000D+00 E= 1.560629D+01
MO Center= 1.6D-02, 1.6D-01, -2.2D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.976370 1 Zn gxxyz 116 2.976963 1 Zn gyyyz
118 2.976675 1 Zn gyzzz 40 2.675252 1 Zn dyz
94 -1.848825 1 Zn gxxyz 101 -1.851110 1 Zn gyyyz
103 -1.850274 1 Zn gyzzz 34 -1.482767 1 Zn dyz
52 0.677195 1 Zn dyz 46 0.423309 1 Zn dyz
Vector 148 Occ=0.000000D+00 E= 1.560633D+01
MO Center= 1.6D-02, 1.6D-01, -2.4D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.510573 1 Zn gxxyy 115 1.504359 1 Zn gyyyy
110 -1.465797 1 Zn gxxzz 119 -1.472460 1 Zn gzzzz
39 1.348075 1 Zn dyy 41 -1.327211 1 Zn dzz
95 0.931577 1 Zn gxxzz 100 -0.924736 1 Zn gyyyy
104 0.925935 1 Zn gzzzz 93 -0.917230 1 Zn gxxyy
Vector 149 Occ=0.000000D+00 E= 1.564583D+01
MO Center= -1.5D-01, 1.6D-01, 2.3D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.000722 1 Zn py 22 7.674846 1 Zn py
71 -6.248814 1 Zn fxxy 76 -6.221876 1 Zn fyyy
78 -6.221146 1 Zn fyzz 16 4.648632 1 Zn py
81 -4.068187 1 Zn fxxy 86 -4.078544 1 Zn fyyy
88 -4.078849 1 Zn fyzz 19 3.224674 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.564644D+01
MO Center= -1.5D-01, 1.6D-01, -2.5D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.649390 1 Zn pz 23 7.375289 1 Zn pz
72 -6.005326 1 Zn fxxz 77 -5.979252 1 Zn fyyz
79 -5.978572 1 Zn fzzz 17 4.467231 1 Zn pz
82 -3.909139 1 Zn fxxz 87 -3.919314 1 Zn fyyz
89 -3.919602 1 Zn fzzz 20 3.098858 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.565349D+01
MO Center= 1.9D-01, 1.6D-01, 4.0D-09, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 11.291284 1 Zn py 22 9.627946 1 Zn py
71 -7.840064 1 Zn fxxy 76 -7.805428 1 Zn fyyy
78 -7.802910 1 Zn fyzz 16 5.830151 1 Zn py
81 -5.106303 1 Zn fxxy 86 -5.114828 1 Zn fyyy
88 -5.115846 1 Zn fyzz 19 4.044282 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.565466D+01
MO Center= 1.8D-01, 1.6D-01, -3.8D-09, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.562813 1 Zn pz 23 9.859546 1 Zn pz
72 -8.027558 1 Zn fxxz 77 -7.994810 1 Zn fyyz
79 -7.992202 1 Zn fzzz 17 5.970372 1 Zn pz
82 -5.229494 1 Zn fxxz 87 -5.237200 1 Zn fyyz
89 -5.238259 1 Zn fzzz 20 4.141598 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.575111D+01
MO Center= -7.9D-02, 1.6D-01, 1.7D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 13.874183 1 Zn px 21 11.917892 1 Zn px
73 -9.839552 1 Zn fxyy 75 -9.821454 1 Zn fxzz
70 -9.546686 1 Zn fxxx 15 7.104160 1 Zn px
80 -6.237191 1 Zn fxxx 83 -6.140474 1 Zn fxyy
85 -6.147923 1 Zn fxzz 18 4.830158 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.576888D+01
MO Center= 6.1D-02, 1.6D-01, 1.1D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.221612 1 Zn gyyzz 12 2.440359 1 Zn px
21 2.092685 1 Zn px 73 -1.740306 1 Zn fxyy
75 -1.735570 1 Zn fxzz 70 -1.669940 1 Zn fxxx
48 -1.609699 1 Zn dxx 119 1.616431 1 Zn gzzzz
115 1.605299 1 Zn gyyyy 6 1.542213 1 Zn s
Vector 155 Occ=0.000000D+00 E= 1.578900D+01
MO Center= 1.7D-02, 1.6D-01, 1.1D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.611602 1 Zn fyyz 77 -1.493242 1 Zn fyyz
69 -0.865128 1 Zn fzzz 87 0.623355 1 Zn fyyz
79 0.510229 1 Zn fzzz 89 -0.197903 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.578900D+01
MO Center= 1.7D-02, 1.6D-01, 1.2D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.603587 1 Zn fyzz 78 -1.511857 1 Zn fyzz
66 -0.873144 1 Zn fyyy 88 0.606570 1 Zn fyzz
76 0.491615 1 Zn fyyy 86 -0.214689 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.579524D+01
MO Center= 1.8D-02, 1.6D-01, 2.1D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258505 1 Zn fxyz 74 -2.459156 1 Zn fxyz
84 1.015280 1 Zn fxyz 192 -0.026418 3 S dyz
Vector 158 Occ=0.000000D+00 E= 1.579526D+01
MO Center= 1.8D-02, 1.6D-01, 1.8D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.132113 1 Zn fxyy 65 -2.126183 1 Zn fxzz
75 1.301412 1 Zn fxzz 73 -1.157637 1 Zn fxyy
83 0.553779 1 Zn fxyy 85 -0.461470 1 Zn fxzz
12 -0.102870 1 Zn px 21 -0.088139 1 Zn px
70 0.071324 1 Zn fxxx 108 -0.061376 1 Zn gxxyy
Vector 159 Occ=0.000000D+00 E= 1.582898D+01
MO Center= 6.5D-02, 1.6D-01, 2.2D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.698769 1 Zn gxxyy 110 7.707362 1 Zn gxxzz
117 7.278642 1 Zn gyyzz 6 7.112620 1 Zn s
4 -4.764934 1 Zn s 30 -4.091780 1 Zn dxx
105 4.068431 1 Zn gxxxx 33 -3.793839 1 Zn dyy
35 -3.798435 1 Zn dzz 51 -3.692503 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.585281D+01
MO Center= 1.6D-02, 1.6D-01, 6.8D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.707277 1 Zn fxxy 71 -1.351413 1 Zn fxxy
81 0.871225 1 Zn fxxy 68 -0.674187 1 Zn fyzz
66 -0.656810 1 Zn fyyy 78 0.659206 1 Zn fyzz
76 0.649191 1 Zn fyyy 13 -0.346290 1 Zn py
22 -0.316557 1 Zn py 16 -0.160069 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.585303D+01
MO Center= 1.6D-02, 1.6D-01, -6.8D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707270 1 Zn fxxz 72 -1.355577 1 Zn fxxz
82 0.868723 1 Zn fxxz 69 -0.665779 1 Zn fzzz
67 -0.648206 1 Zn fyyz 79 0.650374 1 Zn fzzz
77 0.640243 1 Zn fyyz 14 -0.340670 1 Zn pz
23 -0.311689 1 Zn pz 17 -0.157230 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.602340D+01
MO Center= 2.0D-02, 1.6D-01, 3.1D-12, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.980820 1 Zn px 70 -2.677684 1 Zn fxxx
21 2.327897 1 Zn px 83 -2.039917 1 Zn fxyy
85 -2.040899 1 Zn fxzz 15 1.879847 1 Zn px
63 -1.722504 1 Zn fxyy 65 -1.726333 1 Zn fxzz
18 1.287938 1 Zn px 60 0.990004 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.715980D+01
MO Center= -2.2D+00, 1.7D-01, -5.9D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.370873 2 S py 127 -1.205432 2 S py
137 -0.949406 2 S py 140 0.592950 2 S py
143 -0.417825 2 S py 134 0.257561 2 S py
167 -0.132409 3 S py 71 0.123635 1 Zn fxxy
164 0.117497 3 S py 174 0.086862 3 S py
Vector 164 Occ=0.000000D+00 E= 1.716132D+01
MO Center= -2.2D+00, 1.7D-01, 5.9D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.370507 2 S pz 128 -1.205083 2 S pz
138 -0.949173 2 S pz 141 0.592746 2 S pz
144 -0.417592 2 S pz 135 0.257329 2 S pz
168 -0.136484 3 S pz 72 0.123176 1 Zn fxxz
165 0.121027 3 S pz 175 0.089652 3 S pz
Vector 165 Occ=0.000000D+00 E= 1.727583D+01
MO Center= 2.2D+00, 1.5D-01, 1.9D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.370871 3 S pz 165 -1.205226 3 S pz
175 -0.951288 3 S pz 178 0.596565 3 S pz
181 -0.423145 3 S pz 172 0.267839 3 S pz
72 0.147703 1 Zn fxxz 131 0.138166 2 S pz
128 -0.120482 2 S pz 138 -0.100510 2 S pz
Vector 166 Occ=0.000000D+00 E= 1.727774D+01
MO Center= 2.2D+00, 1.5D-01, -8.7D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.370874 3 S py 164 -1.205769 3 S py
174 -0.951672 3 S py 177 0.596695 3 S py
180 -0.423177 3 S py 171 0.267749 3 S py
71 0.147123 1 Zn fxxy 130 0.134129 2 S py
127 -0.116935 2 S py 137 -0.097709 2 S py
Vector 167 Occ=0.000000D+00 E= 1.741705D+01
MO Center= -1.1D+00, 1.6D-01, 5.9D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.217828 2 S px 126 -1.051541 2 S px
169 1.031500 3 S s 24 -1.025181 1 Zn px
136 -0.949871 2 S px 12 0.861027 1 Zn px
139 0.823572 2 S px 132 -0.790057 2 S s
166 0.695379 3 S px 15 0.669708 1 Zn px
Vector 168 Occ=0.000000D+00 E= 1.762958D+01
MO Center= 1.1D+00, 1.5D-01, 2.1D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.538743 3 S s 125 1.386115 2 S s
166 -1.229016 3 S px 163 1.052655 3 S px
176 -1.033800 3 S px 173 1.008673 3 S px
54 -0.969465 1 Zn dxx 129 0.711025 2 S px
7 -0.702628 1 Zn s 48 -0.673005 1 Zn dxx
Vector 169 Occ=0.000000D+00 E= 1.953168D+01
MO Center= 1.7D-02, 1.6D-01, -5.4D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.720721 1 Zn gyyzz 117 -3.098428 1 Zn gyyzz
100 -1.029570 1 Zn gyyyy 104 -0.874876 1 Zn gzzzz
115 0.567717 1 Zn gyyyy 119 0.483826 1 Zn gzzzz
93 0.469127 1 Zn gxxyy 95 -0.460565 1 Zn gxxzz
110 0.265893 1 Zn gxxzz 108 -0.240387 1 Zn gxxyy
Vector 170 Occ=0.000000D+00 E= 1.953168D+01
MO Center= 1.7D-02, 1.6D-01, -5.3D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.967586 1 Zn gyyyz 103 -3.657337 1 Zn gyzzz
116 -2.159044 1 Zn gyyyz 118 1.990794 1 Zn gyzzz
94 -0.932274 1 Zn gxxyz 109 0.507685 1 Zn gxxyz
97 0.062507 1 Zn gxyyz 112 -0.034017 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.953302D+01
MO Center= 1.7D-02, 1.6D-01, 8.6D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.023255 1 Zn gxyzz 113 -4.367238 1 Zn gxyzz
96 -2.815651 1 Zn gxyyy 111 1.531750 1 Zn gxyyy
91 0.141946 1 Zn gxxxy 106 -0.078104 1 Zn gxxxy
93 -0.039937 1 Zn gxxyy 102 -0.036478 1 Zn gyyzz
95 0.036084 1 Zn gxxzz
Vector 172 Occ=0.000000D+00 E= 1.953302D+01
MO Center= 1.7D-02, 1.6D-01, -1.4D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.230966 1 Zn gxyyz 112 -4.479015 1 Zn gxyyz
99 -2.608487 1 Zn gxzzz 114 1.420271 1 Zn gxzzz
92 -0.135854 1 Zn gxxxz 94 0.075786 1 Zn gxxyz
107 0.074758 1 Zn gxxxz 109 -0.041251 1 Zn gxxyz
101 -0.037265 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.953414D+01
MO Center= 1.7D-02, 1.6D-01, 6.0D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.645968 1 Zn gxxyz 109 -4.705961 1 Zn gxxyz
103 -1.851629 1 Zn gyzzz 101 -1.029178 1 Zn gyyyz
118 1.007283 1 Zn gyzzz 116 0.559668 1 Zn gyyyz
97 -0.091317 1 Zn gxyyz 112 0.049697 1 Zn gxyyz
92 0.038591 1 Zn gxxxz
Vector 174 Occ=0.000000D+00 E= 1.953414D+01
MO Center= 1.7D-02, 1.6D-01, 4.4D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.350507 1 Zn gxxyy 95 -4.295499 1 Zn gxxzz
108 -2.370061 1 Zn gxxyy 110 2.335925 1 Zn gxxzz
104 0.819027 1 Zn gzzzz 100 -0.621383 1 Zn gyyyy
102 -0.622539 1 Zn gyyzz 119 -0.446819 1 Zn gzzzz
115 0.336661 1 Zn gyyyy 117 0.336222 1 Zn gyyzz
Vector 175 Occ=0.000000D+00 E= 1.954171D+01
MO Center= 1.7D-02, 1.6D-01, -2.2D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.104018 1 Zn gxxxy 98 -3.348144 1 Zn gxyzz
96 -2.972575 1 Zn gxyyy 106 -2.253151 1 Zn gxxxy
113 1.809430 1 Zn gxyzz 111 1.604987 1 Zn gxyyy
93 -0.094774 1 Zn gxxyy 108 0.051412 1 Zn gxxyy
37 -0.037363 1 Zn dxy 189 -0.035160 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.954234D+01
MO Center= 1.7D-02, 1.6D-01, 6.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.104537 1 Zn gxxxz 99 -3.156913 1 Zn gxzzz
97 -2.797468 1 Zn gxyyz 107 -2.253405 1 Zn gxxxz
114 1.705533 1 Zn gxzzz 112 1.509858 1 Zn gxyyz
94 -0.079941 1 Zn gxxyz 109 0.043656 1 Zn gxxyz
38 -0.037231 1 Zn dxz 190 -0.035155 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.959480D+01
MO Center= 1.7D-02, 1.6D-01, 1.7D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.890330 1 Zn gxxzz 93 3.826342 1 Zn gxxyy
110 -2.180006 1 Zn gxxzz 108 -2.145080 1 Zn gxxyy
90 -1.324159 1 Zn gxxxx 102 -0.990146 1 Zn gyyzz
105 0.755099 1 Zn gxxxx 104 -0.501475 1 Zn gzzzz
48 0.497500 1 Zn dxx 100 -0.490743 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.507239D+01
MO Center= 1.7D-02, 1.6D-01, -2.6D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.073012 1 Zn py 71 -4.078189 1 Zn fxxy
76 -4.082760 1 Zn fyyy 78 -4.082774 1 Zn fyzz
61 -3.744924 1 Zn fxxy 66 -3.743186 1 Zn fyyy
68 -3.743194 1 Zn fyzz 22 2.947949 1 Zn py
10 1.761044 1 Zn py 16 1.751333 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.507329D+01
MO Center= 1.7D-02, 1.6D-01, 2.7D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073397 1 Zn pz 72 -4.078438 1 Zn fxxz
77 -4.083016 1 Zn fyyz 79 -4.082989 1 Zn fzzz
62 -3.744955 1 Zn fxxz 67 -3.743223 1 Zn fyyz
69 -3.743245 1 Zn fzzz 23 2.948217 1 Zn pz
11 1.761079 1 Zn pz 17 1.751505 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.521273D+01
MO Center= 1.7D-02, 1.6D-01, 1.4D-13, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.259635 1 Zn px 70 -4.232667 1 Zn fxxx
73 -4.185254 1 Zn fxyy 75 -4.185261 1 Zn fxzz
60 -3.752612 1 Zn fxxx 63 -3.768021 1 Zn fxyy
65 -3.768023 1 Zn fxzz 21 3.084737 1 Zn px
15 1.865238 1 Zn px 9 1.775670 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.153046D+01
MO Center= 1.7D-02, 1.6D-01, 1.3D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591452 1 Zn dyz 34 -17.184840 1 Zn dyz
94 14.593426 1 Zn gxxyz 101 14.593556 1 Zn gyyyz
103 14.593584 1 Zn gyzzz 109 10.799041 1 Zn gxxyz
116 10.798941 1 Zn gyyyz 118 10.798920 1 Zn gyzzz
40 -9.562430 1 Zn dyz 52 0.297471 1 Zn dyz
Vector 182 Occ=0.000000D+00 E= 4.153047D+01
MO Center= 1.7D-02, 1.6D-01, -3.8D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.345093 1 Zn dyy 47 -11.245712 1 Zn dzz
33 -8.631915 1 Zn dyy 35 8.552437 1 Zn dzz
95 -7.326140 1 Zn gxxzz 100 7.329252 1 Zn gyyyy
93 7.266868 1 Zn gxxyy 104 -7.263900 1 Zn gzzzz
110 -5.419986 1 Zn gxxzz 115 5.424410 1 Zn gyyyy
Vector 183 Occ=0.000000D+00 E= 4.154907D+01
MO Center= 1.7D-02, 1.6D-01, -3.1D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581892 1 Zn dxy 31 -17.237904 1 Zn dxy
91 14.592955 1 Zn gxxxy 96 14.595866 1 Zn gxyyy
98 14.595915 1 Zn gxyzz 106 10.828488 1 Zn gxxxy
111 10.824492 1 Zn gxyyy 113 10.824457 1 Zn gxyzz
37 -9.515923 1 Zn dxy 49 0.348064 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.154944D+01
MO Center= 1.7D-02, 1.6D-01, 3.1D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582573 1 Zn dxz 32 -17.238354 1 Zn dxz
92 14.593408 1 Zn gxxxz 97 14.596298 1 Zn gxyyz
99 14.596348 1 Zn gxzzz 107 10.828754 1 Zn gxxxz
112 10.824772 1 Zn gxyyz 114 10.824736 1 Zn gxzzz
38 -9.516274 1 Zn dxz 50 0.348042 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.158951D+01
MO Center= 1.7D-02, 1.6D-01, -3.6D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027915 1 Zn dxx 30 -10.010861 1 Zn dxx
102 -8.468659 1 Zn gyyzz 90 8.406937 1 Zn gxxxx
47 -6.588158 1 Zn dzz 45 -6.417746 1 Zn dyy
117 -6.346070 1 Zn gyyzz 105 6.269156 1 Zn gxxxx
36 -5.434448 1 Zn dxx 35 5.115739 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.692422D+01
MO Center= 1.7D-02, 1.6D-01, -8.1D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.977966 1 Zn gxxyy 110 27.978878 1 Zn gxxzz
117 27.972956 1 Zn gyyzz 30 -21.148597 1 Zn dxx
33 -21.148915 1 Zn dyy 35 -21.150359 1 Zn dzz
93 20.627941 1 Zn gxxyy 95 20.629162 1 Zn gxxzz
102 20.624768 1 Zn gyyzz 6 17.223224 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.449006D+01
MO Center= 1.7D-02, 1.6D-01, 3.3D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955873 1 Zn s 30 -26.473191 1 Zn dxx
33 -26.404010 1 Zn dyy 35 -26.403991 1 Zn dzz
108 25.679091 1 Zn gxxyy 110 25.679093 1 Zn gxxzz
117 25.651811 1 Zn gyyzz 3 20.813777 1 Zn s
6 20.207000 1 Zn s 5 -15.778907 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.944179D+02
MO Center= -2.0D+00, 1.7D-01, 1.8D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.891741 2 S s 122 -1.686566 2 S s
120 -1.507506 2 S s 124 1.131435 2 S s
125 0.958705 2 S s 123 0.828172 2 S s
145 -0.572824 2 S dxx 148 -0.571225 2 S dyy
150 -0.571226 2 S dzz 158 -0.471376 3 S s
Vector 189 Occ=0.000000D+00 E= 1.945417D+02
MO Center= 1.9D+00, 1.5D-01, 2.8D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.892013 3 S s 159 -1.687993 3 S s
157 -1.507555 3 S s 161 1.123029 3 S s
162 1.096293 3 S s 160 0.821705 3 S s
182 -0.579303 3 S dxx 185 -0.577999 3 S dyy
187 -0.577985 3 S dzz 121 0.472056 2 S s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.473344D+02
MO Center= 1.7D-02, 1.6D-01, -7.7D-15, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001186 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.898747D+01
MO Center= -2.2D+00, 1.7D-01, 9.1D-15, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654160 2 S s 120 0.410958 2 S s
Vector 3 Occ=1.000000D+00 E=-8.890112D+01
MO Center= 2.2D+00, 1.5D-01, -3.7D-14, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.654162 3 S s 157 0.410915 3 S s
Vector 4 Occ=1.000000D+00 E=-4.228075D+01
MO Center= 1.7D-02, 1.6D-01, -2.1D-13, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986508 1 Zn s 3 -0.045000 1 Zn s
4 0.033553 1 Zn s
Vector 5 Occ=1.000000D+00 E=-3.725885D+01
MO Center= 1.7D-02, 1.6D-01, -5.0D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998878 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.725816D+01
MO Center= 1.7D-02, 1.6D-01, 5.0D-12, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998885 1 Zn pz
Vector 7 Occ=1.000000D+00 E=-3.725659D+01
MO Center= 1.7D-02, 1.6D-01, 1.4D-13, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998853 1 Zn px
Vector 8 Occ=1.000000D+00 E=-8.067847D+00
MO Center= -2.2D+00, 1.7D-01, 1.3D-12, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.590996 2 S s 122 0.520936 2 S s
121 -0.320540 2 S s 120 -0.119602 2 S s
124 0.026515 2 S s
Vector 9 Occ=1.000000D+00 E=-7.983859D+00
MO Center= 2.2D+00, 1.5D-01, -2.0D-11, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.589473 3 S s 159 0.521814 3 S s
158 -0.320627 3 S s 157 -0.119625 3 S s
161 0.026979 3 S s
Vector 10 Occ=1.000000D+00 E=-6.025040D+00
MO Center= -2.2D+00, 1.7D-01, -2.7D-12, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.707397 2 S px 126 0.378270 2 S px
136 0.059917 2 S px
Vector 11 Occ=1.000000D+00 E=-6.023969D+00
MO Center= -2.2D+00, 1.7D-01, -4.5D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.708092 2 S py 127 0.377519 2 S py
137 0.059098 2 S py
Vector 12 Occ=1.000000D+00 E=-6.023614D+00
MO Center= -2.2D+00, 1.7D-01, 6.6D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.708066 2 S pz 128 0.377597 2 S pz
138 0.059018 2 S pz
Vector 13 Occ=1.000000D+00 E=-5.954682D+00
MO Center= 2.2D+00, 1.5D-01, -5.4D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.706975 3 S py 164 0.378218 3 S py
174 0.059992 3 S py
Vector 14 Occ=1.000000D+00 E=-5.942152D+00
MO Center= 2.2D+00, 1.5D-01, 1.3D-11, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.707047 3 S px 163 0.378190 3 S px
173 0.060719 3 S px
Vector 15 Occ=1.000000D+00 E=-5.936794D+00
MO Center= 2.2D+00, 1.5D-01, 5.6D-12, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.707442 3 S pz 165 0.378372 3 S pz
175 0.058751 3 S pz
Vector 16 Occ=1.000000D+00 E=-4.914736D+00
MO Center= 1.5D-02, 1.6D-01, -9.2D-12, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.622065 1 Zn s 4 0.315153 1 Zn s
5 -0.145816 1 Zn s 30 0.145897 1 Zn dxx
33 0.146146 1 Zn dyy 35 0.145710 1 Zn dzz
6 0.087365 1 Zn s 48 0.069481 1 Zn dxx
51 0.069164 1 Zn dyy 53 0.069175 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-3.306742D+00
MO Center= 1.6D-02, 1.6D-01, -7.6D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984753 1 Zn py 19 -0.026539 1 Zn py
Vector 18 Occ=1.000000D+00 E=-3.305120D+00
MO Center= 1.6D-02, 1.6D-01, 5.6D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.984843 1 Zn pz 20 -0.026543 1 Zn pz
Vector 19 Occ=1.000000D+00 E=-3.303627D+00
MO Center= 1.8D-02, 1.6D-01, 1.3D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985544 1 Zn px 18 -0.028033 1 Zn px
Vector 20 Occ=1.000000D+00 E=-7.405633D-01
MO Center= 1.6D-01, 1.6D-01, -1.2D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.478037 3 S s 124 0.438739 2 S s
160 -0.250761 3 S s 30 0.246127 1 Zn dxx
162 0.237519 3 S s 123 -0.225736 2 S s
125 0.198018 2 S s 159 -0.153968 3 S s
122 -0.144332 2 S s 33 -0.118089 1 Zn dyy
Vector 21 Occ=1.000000D+00 E=-7.230399D-01
MO Center= -1.7D-01, 1.6D-01, -1.2D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.515047 2 S s 161 -0.475354 3 S s
123 -0.262110 2 S s 160 0.245655 3 S s
125 0.207505 2 S s 162 -0.202705 3 S s
122 -0.168168 2 S s 159 0.151614 3 S s
121 0.077218 2 S s 158 -0.070284 3 S s
Vector 22 Occ=1.000000D+00 E=-5.861689D-01
MO Center= 2.1D-02, 1.6D-01, 9.9D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.633425 1 Zn dxy 49 0.225036 1 Zn dxy
177 0.040582 3 S py 43 0.034271 1 Zn dxy
140 -0.028348 2 S py
Vector 23 Occ=1.000000D+00 E=-5.842302D-01
MO Center= 1.6D-02, 1.6D-01, -1.2D-09, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.876901 1 Zn dyy 35 -0.773143 1 Zn dzz
51 0.109144 1 Zn dyy 30 -0.099337 1 Zn dxx
53 -0.092402 1 Zn dzz
Vector 24 Occ=1.000000D+00 E=-5.842044D-01
MO Center= 1.6D-02, 1.6D-01, 8.0D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.660400 1 Zn dyz 52 0.203007 1 Zn dyz
46 0.035876 1 Zn dyz
Vector 25 Occ=1.000000D+00 E=-5.836216D-01
MO Center= 1.6D-02, 1.6D-01, -8.8D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.634629 1 Zn dxz 50 0.225198 1 Zn dxz
44 0.034319 1 Zn dxz 178 0.032818 3 S pz
141 -0.030307 2 S pz
Vector 26 Occ=1.000000D+00 E=-5.799624D-01
MO Center= -5.1D-03, 1.6D-01, -1.5D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875044 1 Zn dxx 35 -0.547904 1 Zn dzz
33 -0.361579 1 Zn dyy 124 -0.167380 2 S s
161 -0.162186 3 S s 48 0.104213 1 Zn dxx
53 -0.084651 1 Zn dzz 123 0.080301 2 S s
160 0.078851 3 S s 139 0.077675 2 S px
Vector 27 Occ=1.000000D+00 E=-3.983477D-01
MO Center= -1.1D+00, 1.6D-01, -1.2D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.410200 2 S px 4 -0.293147 1 Zn s
136 0.215820 2 S px 176 -0.166837 3 S px
30 -0.164345 1 Zn dxx 3 -0.158871 1 Zn s
125 -0.154402 2 S s 35 0.151510 1 Zn dzz
33 0.147703 1 Zn dyy 129 -0.146641 2 S px
Vector 28 Occ=1.000000D+00 E=-3.510864D-01
MO Center= 1.0D+00, 1.5D-01, -1.3D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.458048 3 S px 139 0.294277 2 S px
173 0.227031 3 S px 179 0.189373 3 S px
162 0.165647 3 S s 166 -0.159013 3 S px
132 0.151740 2 S s 136 0.151855 2 S px
142 0.142980 2 S px 4 0.137747 1 Zn s
Vector 29 Occ=1.000000D+00 E=-3.365484D-01
MO Center= 2.1D+00, 1.5D-01, -3.4D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.605998 3 S py 180 0.292787 3 S py
174 0.289142 3 S py 167 -0.199861 3 S py
31 -0.174428 1 Zn dxy 164 -0.105175 3 S py
171 -0.071744 3 S py 16 0.046227 1 Zn py
189 -0.046291 3 S dxy 140 0.044638 2 S py
Vector 30 Occ=1.000000D+00 E=-2.943039D-01
MO Center= 1.7D+00, 1.5D-01, -1.1D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.542999 3 S pz 181 0.320125 3 S pz
175 0.263003 3 S pz 168 -0.182154 3 S pz
141 0.165246 2 S pz 32 -0.114882 1 Zn dxz
144 0.097252 2 S pz 165 -0.096339 3 S pz
138 0.080969 2 S pz 172 -0.072563 3 S pz
Vector 31 Occ=0.000000D+00 E=-2.441321D-01
MO Center= -1.7D+00, 1.7D-01, -4.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.556169 2 S pz 144 0.306667 2 S pz
138 0.273864 2 S pz 32 0.229011 1 Zn dxz
178 -0.190212 3 S pz 131 -0.186995 2 S pz
181 -0.110145 3 S pz 128 -0.099199 2 S pz
175 -0.092921 3 S pz 168 0.063626 3 S pz
Vector 32 Occ=0.000000D+00 E=-2.403342D-01
MO Center= -2.1D+00, 1.7D-01, 5.0D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.576626 2 S py 143 0.322100 2 S py
137 0.283638 2 S py 31 0.194228 1 Zn dxy
130 -0.194031 2 S py 127 -0.102954 2 S py
177 -0.071261 3 S py 134 -0.062501 2 S py
16 0.056925 1 Zn py 19 0.050742 1 Zn py
Vector 33 Occ=0.000000D+00 E=-8.074643D-02
MO Center= 2.0D-02, 1.6D-01, -1.0D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.615970 1 Zn s 4 -0.464862 1 Zn s
139 -0.297488 2 S px 176 0.294301 3 S px
132 -0.283962 2 S s 30 0.274285 1 Zn dxx
142 -0.238558 2 S px 179 0.227212 3 S px
124 -0.225190 2 S s 161 -0.209575 3 S s
Vector 34 Occ=0.000000D+00 E=-2.566925D-02
MO Center= -2.1D-02, 1.6D-01, -5.7D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.625783 1 Zn py 16 0.345851 1 Zn py
19 0.293110 1 Zn py 140 -0.191662 2 S py
28 0.188690 1 Zn py 177 -0.178420 3 S py
143 -0.162608 2 S py 180 -0.159906 3 S py
189 -0.145830 3 S dxy 152 0.142827 2 S dxy
Vector 35 Occ=0.000000D+00 E=-2.315325D-02
MO Center= -1.8D-02, 1.6D-01, 4.5D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.646798 1 Zn pz 17 0.335277 1 Zn pz
20 0.284138 1 Zn pz 29 0.213574 1 Zn pz
141 -0.192117 2 S pz 178 -0.191997 3 S pz
181 -0.182300 3 S pz 144 -0.166039 2 S pz
135 -0.145500 2 S pz 153 0.143848 2 S dxz
Vector 36 Occ=0.000000D+00 E= 6.541272D-03
MO Center= 2.2D+00, 1.5D-01, -5.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.155920 1 Zn s 132 -1.446694 2 S s
8 -1.290336 1 Zn s 27 -1.018301 1 Zn px
24 -0.891631 1 Zn px 169 0.620651 3 S s
133 -0.523762 2 S px 4 -0.292665 1 Zn s
59 -0.268687 1 Zn dzz 57 -0.259970 1 Zn dyy
Vector 37 Occ=0.000000D+00 E= 9.767267D-03
MO Center= -2.3D+00, 1.7D-01, -4.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.094853 1 Zn s 8 -1.855767 1 Zn s
169 -1.570736 3 S s 24 0.899511 1 Zn px
27 0.835898 1 Zn px 132 0.653378 2 S s
170 0.579096 3 S px 59 -0.421068 1 Zn dzz
57 -0.417811 1 Zn dyy 54 -0.402743 1 Zn dxx
Vector 38 Occ=0.000000D+00 E= 2.407812D-02
MO Center= 1.8D-01, 1.6D-01, 1.5D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.280231 1 Zn pz 26 -0.641843 1 Zn pz
144 0.136797 2 S pz 17 -0.101371 1 Zn pz
181 0.097073 3 S pz 20 -0.089391 1 Zn pz
153 -0.087005 2 S dxz 190 0.080978 3 S dxz
135 -0.080228 2 S pz 178 -0.047476 3 S pz
Vector 39 Occ=0.000000D+00 E= 2.565244D-02
MO Center= 1.7D-01, 1.6D-01, -6.9D-08, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.287115 1 Zn py 25 -0.627897 1 Zn py
143 0.129218 2 S py 180 0.107234 3 S py
16 -0.093577 1 Zn py 189 0.090199 3 S dxy
19 -0.082940 1 Zn py 152 -0.082949 2 S dxy
134 -0.081594 2 S py 177 -0.048414 3 S py
Vector 40 Occ=0.000000D+00 E= 5.041374D-02
MO Center= -4.1D-02, 1.6D-01, -3.7D-09, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.098838 1 Zn s 133 -1.968064 2 S px
170 1.954308 3 S px 169 -0.988376 3 S s
132 -0.923458 2 S s 162 0.850075 3 S s
179 -0.841804 3 S px 142 0.830679 2 S px
125 0.746174 2 S s 8 -0.637211 1 Zn s
Vector 41 Occ=0.000000D+00 E= 6.882666D-02
MO Center= 3.6D-01, 1.6D-01, -1.3D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.570699 3 S pz 135 -1.063500 2 S pz
181 -0.637924 3 S pz 144 0.453989 2 S pz
29 -0.238037 1 Zn pz 56 -0.220512 1 Zn dxz
178 -0.097523 3 S pz 175 -0.088638 3 S pz
141 0.078409 2 S pz 138 0.073103 2 S pz
Vector 42 Occ=0.000000D+00 E= 7.030053D-02
MO Center= 4.2D-01, 1.6D-01, 1.5D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.564532 3 S py 134 -1.040809 2 S py
180 -0.601749 3 S py 143 0.445187 2 S py
28 -0.243562 1 Zn py 55 -0.232037 1 Zn dxy
177 -0.089332 3 S py 174 -0.086656 3 S py
140 0.079319 2 S py 25 -0.078397 1 Zn py
Vector 43 Occ=0.000000D+00 E= 7.670480D-02
MO Center= 3.0D-01, 1.5D-01, -1.0D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.390242 3 S s 24 -6.248126 1 Zn px
132 -6.270929 2 S s 170 -3.301271 3 S px
133 -3.271249 2 S px 7 1.052676 1 Zn s
8 -0.744762 1 Zn s 54 -0.533223 1 Zn dxx
179 -0.414237 3 S px 57 -0.410368 1 Zn dyy
Vector 44 Occ=0.000000D+00 E= 8.581599D-02
MO Center= 6.1D-01, 1.6D-01, -1.1D-07, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.898876 1 Zn s 8 -3.423251 1 Zn s
54 -2.331738 1 Zn dxx 57 -1.813163 1 Zn dyy
59 -1.792383 1 Zn dzz 132 1.323313 2 S s
170 1.200924 3 S px 179 -0.909985 3 S px
24 0.795798 1 Zn px 142 0.770516 2 S px
Vector 45 Occ=0.000000D+00 E= 9.077174D-02
MO Center= -8.0D-01, 1.6D-01, 3.6D-09, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.470400 2 S s 169 -5.363884 3 S s
24 3.169504 1 Zn px 27 2.479639 1 Zn px
7 2.142209 1 Zn s 162 0.968311 3 S s
125 -0.943301 2 S s 142 0.847990 2 S px
8 -0.753683 1 Zn s 54 -0.543759 1 Zn dxx
Vector 46 Occ=0.000000D+00 E= 9.380484D-02
MO Center= -5.5D-01, 1.6D-01, 2.7D-07, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.226200 2 S pz 172 1.933113 3 S pz
29 -1.439910 1 Zn pz 144 -0.807604 2 S pz
26 -0.718143 1 Zn pz 181 -0.685042 3 S pz
153 -0.102216 2 S dxz 138 -0.091890 2 S pz
141 -0.081555 2 S pz 190 0.074330 3 S dxz
Vector 47 Occ=0.000000D+00 E= 9.496600D-02
MO Center= -5.8D-01, 1.6D-01, -1.7D-07, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.238665 2 S py 171 1.895936 3 S py
28 -1.431848 1 Zn py 143 -0.816020 2 S py
25 -0.725456 1 Zn py 180 -0.646408 3 S py
152 -0.103237 2 S dxy 137 -0.092699 2 S py
189 0.086211 3 S dxy 140 -0.081921 2 S py
Vector 48 Occ=0.000000D+00 E= 1.449402D-01
MO Center= 4.5D-02, 1.6D-01, 3.7D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.714593 1 Zn dyz 192 0.263790 3 S dyz
155 0.227147 2 S dyz 52 -0.204952 1 Zn dyz
40 -0.167765 1 Zn dyz 34 -0.089516 1 Zn dyz
186 0.064877 3 S dyz 116 -0.062944 1 Zn gyyyz
118 -0.062964 1 Zn gyzzz 109 -0.060801 1 Zn gxxyz
Vector 49 Occ=0.000000D+00 E= 1.466601D-01
MO Center= 4.8D-02, 1.6D-01, 8.7D-10, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.862294 1 Zn dyy 59 -0.846293 1 Zn dzz
7 -0.478165 1 Zn s 169 0.437966 3 S s
24 -0.199207 1 Zn px 191 0.138316 3 S dyy
193 -0.129764 3 S dzz 133 0.128208 2 S px
154 0.118742 2 S dyy 179 -0.117176 3 S px
Vector 50 Occ=0.000000D+00 E= 1.635668D-01
MO Center= -2.0D-02, 1.6D-01, -1.5D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 21.781638 1 Zn s 169 -10.195854 3 S s
132 -8.499729 2 S s 170 4.236475 3 S px
133 -3.939761 2 S px 8 -1.437716 1 Zn s
59 -1.237151 1 Zn dzz 57 -1.186709 1 Zn dyy
125 0.994591 2 S s 24 0.813061 1 Zn px
Vector 51 Occ=0.000000D+00 E= 1.792120D-01
MO Center= 9.3D-04, 1.6D-01, 1.7D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.360770 1 Zn dxy 180 -1.050831 3 S py
143 0.993510 2 S py 134 -0.453852 2 S py
152 -0.415864 2 S dxy 171 0.396706 3 S py
189 -0.398487 3 S dxy 31 -0.182946 1 Zn dxy
25 0.170887 1 Zn py 146 -0.143662 2 S dxy
Vector 52 Occ=0.000000D+00 E= 1.836155D-01
MO Center= -3.3D-02, 1.6D-01, -2.3D-07, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.360303 1 Zn dxz 181 -1.039234 3 S pz
144 0.991910 2 S pz 26 0.666539 1 Zn pz
135 -0.585255 2 S pz 153 -0.440279 2 S dxz
190 -0.309808 3 S dxz 172 0.232872 3 S pz
17 -0.206332 1 Zn pz 32 -0.168188 1 Zn dxz
Vector 53 Occ=0.000000D+00 E= 1.960238D-01
MO Center= 8.6D-02, 1.6D-01, -5.7D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 6.867760 1 Zn px 132 6.717012 2 S s
169 -6.034682 3 S s 179 2.297709 3 S px
142 2.285111 2 S px 7 -1.525180 1 Zn s
125 1.325059 2 S s 162 -1.294028 3 S s
27 1.158544 1 Zn px 15 1.140799 1 Zn px
Vector 54 Occ=0.000000D+00 E= 1.997680D-01
MO Center= 3.7D-02, 1.6D-01, -6.7D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.607568 1 Zn py 16 -0.962719 1 Zn py
19 -0.780091 1 Zn py 171 -0.719122 3 S py
134 -0.614569 2 S py 28 -0.492179 1 Zn py
13 -0.316829 1 Zn py 86 0.305092 1 Zn fyyy
88 0.306406 1 Zn fyzz 81 0.258737 1 Zn fxxy
Vector 55 Occ=0.000000D+00 E= 1.997713D-01
MO Center= 2.3D-02, 1.6D-01, 6.8D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.522051 1 Zn pz 17 -0.951263 1 Zn pz
172 -0.788498 3 S pz 20 -0.770777 1 Zn pz
56 -0.576815 1 Zn dxz 135 -0.507131 2 S pz
29 -0.477443 1 Zn pz 14 -0.311191 1 Zn pz
89 0.300487 1 Zn fzzz 87 0.298806 1 Zn fyyz
Vector 56 Occ=0.000000D+00 E= 2.298179D-01
MO Center= -8.1D-01, 1.6D-01, 1.9D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.207654 1 Zn px 169 -15.052566 3 S s
132 14.207492 2 S s 133 5.270707 2 S px
170 4.564760 3 S px 162 -1.360861 3 S s
179 1.191682 3 S px 18 -0.993372 1 Zn px
7 0.888306 1 Zn s 27 0.636769 1 Zn px
Vector 57 Occ=0.000000D+00 E= 2.342935D-01
MO Center= 8.2D-01, 1.5D-01, 4.4D-12, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -3.686654 1 Zn px 132 -3.476039 2 S s
7 3.451623 1 Zn s 162 -3.170632 3 S s
169 3.170685 3 S s 125 -3.075396 2 S s
170 -2.692741 3 S px 4 -2.662351 1 Zn s
142 -2.653867 2 S px 179 2.580598 3 S px
Vector 58 Occ=0.000000D+00 E= 3.122487D-01
MO Center= -3.1D-01, 1.6D-01, -6.1D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.679136 1 Zn s 54 -8.326747 1 Zn dxx
57 -4.393607 1 Zn dyy 59 -4.402766 1 Zn dzz
142 3.515572 2 S px 179 -3.032963 3 S px
125 2.994466 2 S s 162 2.994522 3 S s
8 -2.851553 1 Zn s 132 2.800112 2 S s
Vector 59 Occ=0.000000D+00 E= 3.205477D-01
MO Center= 8.3D-01, 1.5D-01, -6.9D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.450849 3 S py 171 -1.868995 3 S py
143 -1.548895 2 S py 134 1.037760 2 S py
177 -0.806876 3 S py 140 0.553660 2 S py
28 0.190670 1 Zn py 189 0.158369 3 S dxy
49 -0.123510 1 Zn dxy 174 -0.119137 3 S py
Vector 60 Occ=0.000000D+00 E= 3.247454D-01
MO Center= 6.7D-02, 1.6D-01, 6.5D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.094415 3 S pz 144 1.976007 2 S pz
172 1.515662 3 S pz 135 -1.429392 2 S pz
178 0.731114 3 S pz 141 -0.683177 2 S pz
50 0.139031 1 Zn dxz 138 -0.108333 2 S pz
175 0.102613 3 S pz 153 -0.091567 2 S dxz
Vector 61 Occ=0.000000D+00 E= 3.473503D-01
MO Center= -8.3D-01, 1.6D-01, 1.1D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.424623 2 S py 134 -2.165467 2 S py
180 1.660110 3 S py 171 -1.620634 3 S py
28 0.820195 1 Zn py 140 -0.759575 2 S py
152 -0.529462 2 S dxy 177 -0.479971 3 S py
189 0.470023 3 S dxy 25 0.156371 1 Zn py
Vector 62 Occ=0.000000D+00 E= 3.513290D-01
MO Center= -6.7D-02, 1.6D-01, 6.7D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.173241 3 S pz 144 2.108887 2 S pz
135 -1.959406 2 S pz 172 -1.967388 3 S pz
29 0.847046 1 Zn pz 141 -0.660861 2 S pz
178 -0.654728 3 S pz 153 -0.493900 2 S dxz
190 0.429145 3 S dxz 26 0.163788 1 Zn pz
Vector 63 Occ=0.000000D+00 E= 3.575673D-01
MO Center= 2.7D-01, 1.6D-01, -1.8D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.168848 3 S dyz 155 -1.009128 2 S dyz
186 0.251041 3 S dyz 149 -0.225092 2 S dyz
84 0.161248 1 Zn fxyz 58 -0.095417 1 Zn dyz
Vector 64 Occ=0.000000D+00 E= 3.581377D-01
MO Center= 2.5D-01, 1.6D-01, 8.2D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.928187 3 S s 7 0.895788 1 Zn s
24 0.757231 1 Zn px 191 0.605783 3 S dyy
193 -0.551138 3 S dzz 132 0.534762 2 S s
154 -0.507090 2 S dyy 156 0.502623 2 S dzz
179 0.408336 3 S px 57 -0.331426 1 Zn dyy
Vector 65 Occ=0.000000D+00 E= 3.815093D-01
MO Center= 2.5D-01, 1.6D-01, -9.3D-10, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 12.403230 1 Zn px 169 -12.226676 3 S s
132 10.638524 2 S s 179 3.852393 3 S px
142 3.341422 2 S px 27 1.500732 1 Zn px
162 -1.224704 3 S s 170 1.216852 3 S px
133 0.960523 2 S px 139 -0.753050 2 S px
Vector 66 Occ=0.000000D+00 E= 4.028473D-01
MO Center= -3.1D-01, 1.6D-01, -9.4D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.159894 2 S dyz 192 1.004044 3 S dyz
58 -0.771727 1 Zn dyz 149 0.267479 2 S dyz
186 0.222582 3 S dyz 52 0.102407 1 Zn dyz
40 0.066493 1 Zn dyz 109 0.033395 1 Zn gxxyz
Vector 67 Occ=0.000000D+00 E= 4.036614D-01
MO Center= -2.9D-01, 1.6D-01, -1.7D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.105282 1 Zn px 132 1.064574 2 S s
169 -0.863511 3 S s 57 0.595981 1 Zn dyy
154 -0.596061 2 S dyy 7 -0.557280 1 Zn s
156 0.551994 2 S dzz 193 0.507805 3 S dzz
191 -0.497306 3 S dyy 142 0.242971 2 S px
Vector 68 Occ=0.000000D+00 E= 4.364993D-01
MO Center= -1.4D-01, 1.6D-01, 6.1D-08, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.336979 2 S py 180 1.170012 3 S py
152 0.999719 2 S dxy 189 -0.949895 3 S dxy
134 -0.943651 2 S py 171 -0.871653 3 S py
16 -0.479995 1 Zn py 19 -0.389146 1 Zn py
140 -0.369066 2 S py 177 -0.334359 3 S py
Vector 69 Occ=0.000000D+00 E= 4.457078D-01
MO Center= -3.4D-01, 1.6D-01, -1.7D-07, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.390877 2 S pz 153 1.102063 2 S dxz
181 0.925370 3 S pz 135 -0.900139 2 S pz
190 -0.878510 3 S dxz 172 -0.748053 3 S pz
56 0.502497 1 Zn dxz 17 -0.464477 1 Zn pz
20 -0.375841 1 Zn pz 141 -0.342275 2 S pz
Vector 70 Occ=0.000000D+00 E= 4.512227D-01
MO Center= -6.7D-01, 1.6D-01, 1.1D-07, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.458692 1 Zn s 169 -9.313288 3 S s
125 5.082154 2 S s 24 4.973588 1 Zn px
170 3.515343 3 S px 132 -3.121661 2 S s
59 -2.526701 1 Zn dzz 57 -2.512409 1 Zn dyy
124 -1.677348 2 S s 151 -1.447487 2 S dxx
Vector 71 Occ=0.000000D+00 E= 4.639186D-01
MO Center= 6.2D-01, 1.6D-01, 1.3D-09, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.222830 1 Zn px 132 9.381789 2 S s
7 -7.786239 1 Zn s 162 -7.182836 3 S s
125 4.729354 2 S s 169 -3.466323 3 S s
133 3.137110 2 S px 161 2.131212 3 S s
188 1.701295 3 S dxx 179 1.510667 3 S px
Vector 72 Occ=0.000000D+00 E= 5.399874D-01
MO Center= 8.5D-02, 1.6D-01, -7.4D-08, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.680715 1 Zn dxy 180 -1.615129 3 S py
143 1.500701 2 S py 49 -1.256636 1 Zn dxy
189 1.011111 3 S dxy 152 0.947553 2 S dxy
31 0.583029 1 Zn dxy 171 0.493929 3 S py
134 -0.436325 2 S py 37 -0.347896 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 5.476499D-01
MO Center= 3.4D-01, 1.6D-01, 7.1D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.622521 1 Zn dxz 181 -1.636468 3 S pz
144 1.403801 2 S pz 50 -1.297500 1 Zn dxz
190 1.103083 3 S dxz 153 0.836839 2 S dxz
32 0.607150 1 Zn dxz 172 0.513873 3 S pz
135 -0.384169 2 S pz 38 -0.353238 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 5.702479D-01
MO Center= -2.8D-02, 1.6D-01, 6.6D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.459602 1 Zn dxx 4 3.023601 1 Zn s
5 2.807635 1 Zn s 169 -1.896942 3 S s
59 1.882698 1 Zn dzz 57 1.858172 1 Zn dyy
132 -1.851513 2 S s 170 1.174311 3 S px
133 -1.160796 2 S px 3 0.889439 1 Zn s
Vector 75 Occ=0.000000D+00 E= 6.851595D-01
MO Center= 1.4D-02, 1.6D-01, 1.3D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.707234 1 Zn dyz 58 -1.522415 1 Zn dyz
34 -1.364744 1 Zn dyz 40 0.657296 1 Zn dyz
109 0.275552 1 Zn gxxyz 116 0.274839 1 Zn gyyyz
118 0.274619 1 Zn gyzzz 46 -0.218075 1 Zn dyz
84 -0.025492 1 Zn fxyz 103 0.025007 1 Zn gyzzz
Vector 76 Occ=0.000000D+00 E= 6.859902D-01
MO Center= 1.4D-02, 1.6D-01, 7.5D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.373330 1 Zn dyy 53 -1.333232 1 Zn dzz
57 -0.760583 1 Zn dyy 59 0.763070 1 Zn dzz
35 0.693441 1 Zn dzz 33 -0.669902 1 Zn dyy
41 -0.338098 1 Zn dzz 39 0.318060 1 Zn dyy
162 -0.197101 3 S s 125 -0.187620 2 S s
Vector 77 Occ=0.000000D+00 E= 6.999488D-01
MO Center= -3.2D-01, 1.6D-01, 2.1D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 14.146170 2 S s 162 13.650825 3 S s
54 -9.421057 1 Zn dxx 4 6.033364 1 Zn s
142 4.445506 2 S px 5 4.410573 1 Zn s
179 -3.916255 3 S px 124 -2.797953 2 S s
161 -2.582248 3 S s 59 1.868291 1 Zn dzz
Vector 78 Occ=0.000000D+00 E= 7.304928D-01
MO Center= 2.3D-01, 1.6D-01, -3.9D-10, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.255688 3 S s 125 -5.068575 2 S s
15 -3.044302 1 Zn px 179 -2.978822 3 S px
142 -2.673460 2 S px 18 -2.351316 1 Zn px
7 -2.114117 1 Zn s 4 1.828687 1 Zn s
5 1.814787 1 Zn s 24 -1.741151 1 Zn px
Vector 79 Occ=0.000000D+00 E= 7.893861D-01
MO Center= 2.2D-02, 1.6D-01, 1.6D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.788500 1 Zn dxy 31 -1.291934 1 Zn dxy
55 -1.221800 1 Zn dxy 189 0.754882 3 S dxy
152 0.686293 2 S dxy 7 -0.654787 1 Zn s
37 0.618097 1 Zn dxy 54 0.542102 1 Zn dxx
5 0.417265 1 Zn s 57 0.370175 1 Zn dyy
Vector 80 Occ=0.000000D+00 E= 7.897698D-01
MO Center= 1.2D-01, 1.5D-01, -2.4D-07, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.701132 1 Zn s 54 -11.461420 1 Zn dxx
5 -8.726810 1 Zn s 162 7.708795 3 S s
57 -7.629060 1 Zn dyy 59 -7.616527 1 Zn dzz
4 -7.213417 1 Zn s 125 5.977920 2 S s
3 -3.354489 1 Zn s 179 -2.881875 3 S px
Vector 81 Occ=0.000000D+00 E= 7.954762D-01
MO Center= 5.1D-02, 1.6D-01, 7.5D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.768908 1 Zn dxz 32 -1.281409 1 Zn dxz
56 -1.168460 1 Zn dxz 190 0.794832 3 S dxz
153 0.686348 2 S dxz 38 0.612354 1 Zn dxz
112 0.257261 1 Zn gxyyz 114 0.256922 1 Zn gxzzz
107 0.246197 1 Zn gxxxz 172 0.216618 3 S pz
Vector 82 Occ=0.000000D+00 E= 9.353537D-01
MO Center= 1.2D-02, 1.6D-01, -2.7D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.568052 1 Zn fxxy 16 1.538740 1 Zn py
86 -1.379185 1 Zn fyyy 88 -1.375760 1 Zn fyzz
25 -1.335715 1 Zn py 19 0.961191 1 Zn py
13 0.871411 1 Zn py 171 0.363135 3 S py
134 0.355069 2 S py 22 -0.352304 1 Zn py
Vector 83 Occ=0.000000D+00 E= 9.363456D-01
MO Center= 1.1D-02, 1.6D-01, 6.6D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.565814 1 Zn fxxz 17 1.536954 1 Zn pz
87 -1.381000 1 Zn fyyz 89 -1.377442 1 Zn fzzz
26 -1.333628 1 Zn pz 20 0.959516 1 Zn pz
14 0.870598 1 Zn pz 172 0.363224 3 S pz
135 0.354762 2 S pz 23 -0.352321 1 Zn pz
Vector 84 Occ=0.000000D+00 E= 9.918483D-01
MO Center= 3.9D-02, 1.6D-01, 1.9D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 8.073715 1 Zn px 169 -6.775584 3 S s
132 5.859265 2 S s 170 2.079880 3 S px
15 -1.970393 1 Zn px 133 1.731742 2 S px
80 1.693647 1 Zn fxxx 83 1.655275 1 Zn fxyy
85 1.655973 1 Zn fxzz 18 -1.544199 1 Zn px
Vector 85 Occ=0.000000D+00 E= 1.161264D+00
MO Center= 3.4D-02, 1.6D-01, -1.5D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.812575 1 Zn s 5 4.239626 1 Zn s
54 3.483002 1 Zn dxx 132 -2.865052 2 S s
7 2.567364 1 Zn s 48 -2.431256 1 Zn dxx
162 2.409157 3 S s 125 2.226463 2 S s
169 -1.939302 3 S s 57 1.807688 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 1.442126D+00
MO Center= -2.5D-01, 1.6D-01, -1.5D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.776034 2 S s 162 -7.328402 3 S s
24 3.119757 1 Zn px 151 -2.846887 2 S dxx
154 -2.836764 2 S dyy 156 -2.836922 2 S dzz
191 2.509313 3 S dyy 193 2.494665 3 S dzz
188 2.477110 3 S dxx 123 -1.153568 2 S s
Vector 87 Occ=0.000000D+00 E= 1.527939D+00
MO Center= -4.5D-02, 1.6D-01, -3.4D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.372457 1 Zn fxxy 140 1.034553 2 S py
143 -1.022236 2 S py 180 -0.993471 3 S py
177 0.967223 3 S py 137 -0.952557 2 S py
174 -0.904511 3 S py 134 0.713302 2 S py
171 0.698535 3 S py 86 -0.533533 1 Zn fyyy
Vector 88 Occ=0.000000D+00 E= 1.536914D+00
MO Center= -3.9D-01, 1.6D-01, 3.4D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.387593 1 Zn fxxz 141 1.173223 2 S pz
144 -1.125982 2 S pz 138 -1.076402 2 S pz
181 -0.837934 3 S pz 178 0.778324 3 S pz
135 0.765004 2 S pz 175 -0.744264 3 S pz
172 0.610298 3 S pz 87 -0.545545 1 Zn fyyz
Vector 89 Occ=0.000000D+00 E= 1.560063D+00
MO Center= 2.0D-02, 1.6D-01, 1.4D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.953826 1 Zn fxyz 74 -0.272953 1 Zn fxyz
149 0.232946 2 S dyz 186 -0.228249 3 S dyz
64 0.108654 1 Zn fxyz 52 0.027679 1 Zn dyz
40 0.027256 1 Zn dyz 34 -0.026003 1 Zn dyz
Vector 90 Occ=0.000000D+00 E= 1.560277D+00
MO Center= 1.9D-02, 1.6D-01, -4.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.982239 1 Zn fxyy 85 -1.970700 1 Zn fxzz
125 -0.269096 2 S s 162 -0.194937 3 S s
7 -0.160853 1 Zn s 54 0.151699 1 Zn dxx
73 -0.136423 1 Zn fxyy 75 0.136329 1 Zn fxzz
148 0.129487 2 S dyy 187 0.119877 3 S dzz
Vector 91 Occ=0.000000D+00 E= 1.570702D+00
MO Center= 1.7D-02, 1.6D-01, 3.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.450204 1 Zn fyyz 89 -0.829502 1 Zn fzzz
77 -0.165697 1 Zn fyyz 20 0.076759 1 Zn pz
67 0.067639 1 Zn fyyz 17 -0.065569 1 Zn pz
79 0.053941 1 Zn fzzz
Vector 92 Occ=0.000000D+00 E= 1.570711D+00
MO Center= 1.7D-02, 1.6D-01, 5.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.455427 1 Zn fyzz 86 -0.824310 1 Zn fyyy
78 -0.165186 1 Zn fyzz 19 0.074835 1 Zn py
16 -0.068472 1 Zn py 68 0.067743 1 Zn fyzz
76 0.054449 1 Zn fyyy
Vector 93 Occ=0.000000D+00 E= 1.603686D+00
MO Center= 1.5D-01, 1.6D-01, -8.0D-10, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.712685 3 S s 125 12.433279 2 S s
7 6.745341 1 Zn s 54 -6.496157 1 Zn dxx
188 -3.835708 3 S dxx 151 -3.442447 2 S dxx
191 -3.309492 3 S dyy 193 -3.287527 3 S dzz
154 -2.944743 2 S dyy 156 -2.944087 2 S dzz
Vector 94 Occ=0.000000D+00 E= 1.622521D+00
MO Center= -3.0D-02, 1.6D-01, -9.3D-11, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.432935 2 S py 177 -1.419893 3 S py
137 -1.272896 2 S py 174 1.265577 3 S py
143 -1.138190 2 S py 180 1.137896 3 S py
134 0.609110 2 S py 171 -0.610023 3 S py
49 0.429276 1 Zn dxy 55 -0.352027 1 Zn dxy
Vector 95 Occ=0.000000D+00 E= 1.638511D+00
MO Center= 6.8D-02, 1.6D-01, 2.7D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -1.416140 3 S pz 141 1.387598 2 S pz
175 1.282413 3 S pz 138 -1.222584 2 S pz
181 1.149684 3 S pz 144 -1.084319 2 S pz
172 -0.623504 3 S pz 135 0.571898 2 S pz
50 0.408853 1 Zn dxz 82 -0.354482 1 Zn fxxz
Vector 96 Occ=0.000000D+00 E= 1.727557D+00
MO Center= -2.4D-01, 1.6D-01, 1.9D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.282974 1 Zn s 5 2.519410 1 Zn s
7 -2.378042 1 Zn s 169 2.231503 3 S s
54 1.985916 1 Zn dxx 24 -1.923143 1 Zn px
57 1.661255 1 Zn dyy 59 1.659483 1 Zn dzz
142 -1.624198 2 S px 132 -1.615434 2 S s
Vector 97 Occ=0.000000D+00 E= 1.777488D+00
MO Center= 5.8D-02, 1.6D-01, -3.7D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.765096 1 Zn fxxy 177 -1.123394 3 S py
140 -1.030354 2 S py 174 0.911380 3 S py
180 0.881435 3 S py 143 0.848322 2 S py
137 0.840644 2 S py 4 0.828898 1 Zn s
5 0.597275 1 Zn s 171 -0.581905 3 S py
Vector 98 Occ=0.000000D+00 E= 1.778277D+00
MO Center= 1.4D-01, 1.6D-01, 3.2D-08, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.360330 1 Zn s 5 11.069683 1 Zn s
7 -9.085121 1 Zn s 54 8.500815 1 Zn dxx
57 7.256890 1 Zn dyy 59 7.260172 1 Zn dzz
3 6.931157 1 Zn s 48 5.976624 1 Zn dxx
51 5.148732 1 Zn dyy 53 5.145730 1 Zn dzz
Vector 99 Occ=0.000000D+00 E= 1.789309D+00
MO Center= 3.0D-01, 1.6D-01, 3.4D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.726425 1 Zn fxxz 178 -1.249906 3 S pz
175 1.029295 3 S pz 181 0.973270 3 S pz
141 -0.942196 2 S pz 144 0.785712 2 S pz
138 0.763594 2 S pz 172 -0.634502 3 S pz
135 -0.524823 2 S pz 89 -0.503361 1 Zn fzzz
Vector 100 Occ=0.000000D+00 E= 2.018501D+00
MO Center= -2.0D-01, 1.6D-01, -6.0D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.027785 1 Zn dxx 48 2.880307 1 Zn dxx
162 -2.427529 3 S s 139 -2.148278 2 S px
4 2.075985 1 Zn s 176 1.981323 3 S px
125 -1.651494 2 S s 3 1.465221 1 Zn s
169 -1.302418 3 S s 136 1.112786 2 S px
Vector 101 Occ=0.000000D+00 E= 2.040781D+00
MO Center= -2.2D+00, 1.7D-01, -2.7D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.901449 2 S dyz 155 -1.217152 2 S dyz
84 -0.575896 1 Zn fxyz 58 0.143004 1 Zn dyz
186 -0.086162 3 S dyz 192 0.048533 3 S dyz
Vector 102 Occ=0.000000D+00 E= 2.040972D+00
MO Center= -2.2D+00, 1.7D-01, 1.3D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.954250 2 S dyy 150 -0.947133 2 S dzz
154 -0.618211 2 S dyy 156 0.599160 2 S dzz
85 0.298173 1 Zn fxzz 83 -0.275824 1 Zn fxyy
57 0.077262 1 Zn dyy 59 -0.066403 1 Zn dzz
48 0.057414 1 Zn dxx 54 0.053885 1 Zn dxx
Vector 103 Occ=0.000000D+00 E= 2.081746D+00
MO Center= 2.2D+00, 1.5D-01, 1.3D-09, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.906346 3 S dyz 192 -1.213506 3 S dyz
84 0.518955 1 Zn fxyz 58 0.153505 1 Zn dyz
149 0.115844 2 S dyz 155 -0.082349 2 S dyz
40 0.030346 1 Zn dyz 34 -0.029351 1 Zn dyz
Vector 104 Occ=0.000000D+00 E= 2.082167D+00
MO Center= 2.1D+00, 1.5D-01, 6.9D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.969025 3 S dyy 187 -0.911255 3 S dzz
193 0.632469 3 S dzz 169 0.617042 3 S s
24 -0.578871 1 Zn px 191 -0.564492 3 S dyy
85 -0.518514 1 Zn fxzz 7 -0.351222 1 Zn s
139 0.318618 2 S px 132 -0.315947 2 S s
Vector 105 Occ=0.000000D+00 E= 2.144507D+00
MO Center= 4.1D-01, 1.6D-01, -1.9D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.916053 1 Zn px 169 -3.863955 3 S s
132 3.742406 2 S s 125 2.312949 2 S s
83 2.137327 1 Zn fxyy 85 2.089040 1 Zn fxzz
176 -1.900599 3 S px 15 -1.371347 1 Zn px
48 -1.038026 1 Zn dxx 18 -1.025584 1 Zn px
Vector 106 Occ=0.000000D+00 E= 2.190307D+00
MO Center= -1.8D+00, 1.7D-01, -9.6D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.808908 2 S dxy 152 -1.550431 2 S dxy
81 0.943353 1 Zn fxxy 55 -0.422006 1 Zn dxy
86 -0.385543 1 Zn fyyy 88 -0.386134 1 Zn fyzz
183 -0.327277 3 S dxy 49 -0.315050 1 Zn dxy
143 -0.270909 2 S py 189 0.271831 3 S dxy
Vector 107 Occ=0.000000D+00 E= 2.191374D+00
MO Center= -1.9D+00, 1.7D-01, 4.7D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.837116 2 S dxz 153 -1.578315 2 S dxz
82 0.901552 1 Zn fxxz 56 -0.465601 1 Zn dxz
87 -0.367216 1 Zn fyyz 89 -0.367731 1 Zn fzzz
50 -0.363491 1 Zn dxz 32 0.293079 1 Zn dxz
38 -0.294031 1 Zn dxz 144 -0.294466 2 S pz
Vector 108 Occ=0.000000D+00 E= 2.229856D+00
MO Center= 1.8D+00, 1.5D-01, 4.6D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.839485 3 S dxy 189 -1.629863 3 S dxy
37 -0.931621 1 Zn dxy 49 -0.859249 1 Zn dxy
31 0.850981 1 Zn dxy 81 -0.568199 1 Zn fxxy
55 -0.517738 1 Zn dxy 146 0.454152 2 S dxy
152 -0.451967 2 S dxy 180 0.390878 3 S py
Vector 109 Occ=0.000000D+00 E= 2.253408D+00
MO Center= 1.9D+00, 1.5D-01, -1.4D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.851357 3 S dxz 190 -1.638508 3 S dxz
38 -1.096729 1 Zn dxz 32 0.988048 1 Zn dxz
50 -0.939738 1 Zn dxz 82 -0.610423 1 Zn fxxz
56 -0.425752 1 Zn dxz 112 -0.388497 1 Zn gxyyz
114 -0.388638 1 Zn gxzzz 181 0.356398 3 S pz
Vector 110 Occ=0.000000D+00 E= 2.270255D+00
MO Center= 1.8D-02, 1.6D-01, 3.4D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.676527 1 Zn dyz 34 -3.922248 1 Zn dyz
52 2.358052 1 Zn dyz 109 1.507781 1 Zn gxxyz
116 1.507752 1 Zn gyyyz 118 1.508724 1 Zn gyzzz
46 -1.369326 1 Zn dyz 58 -0.781433 1 Zn dyz
94 0.213177 1 Zn gxxyz 101 0.213382 1 Zn gyyyz
Vector 111 Occ=0.000000D+00 E= 2.270670D+00
MO Center= 1.8D-02, 1.6D-01, 6.7D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.343350 1 Zn dyy 41 -2.333051 1 Zn dzz
33 -1.962598 1 Zn dyy 35 1.959628 1 Zn dzz
53 -1.184010 1 Zn dzz 51 1.174582 1 Zn dyy
108 0.754096 1 Zn gxxyy 110 -0.753511 1 Zn gxxzz
115 0.756212 1 Zn gyyyy 119 -0.751867 1 Zn gzzzz
Vector 112 Occ=0.000000D+00 E= 2.345037D+00
MO Center= 5.6D-02, 1.6D-01, -1.8D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.809128 1 Zn dxy 31 -4.081441 1 Zn dxy
49 2.743831 1 Zn dxy 111 1.541115 1 Zn gxyyy
113 1.542363 1 Zn gxyzz 106 1.529144 1 Zn gxxxy
43 -1.411683 1 Zn dxy 55 -1.338816 1 Zn dxy
180 0.298808 3 S py 143 -0.290133 2 S py
Vector 113 Occ=0.000000D+00 E= 2.348725D+00
MO Center= 8.5D-02, 1.6D-01, 1.8D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.771154 1 Zn dxz 32 -4.047315 1 Zn dxz
50 2.711852 1 Zn dxz 112 1.526795 1 Zn gxyyz
114 1.528086 1 Zn gxzzz 107 1.517211 1 Zn gxxxz
44 -1.400266 1 Zn dxz 56 -1.352644 1 Zn dxz
184 0.358591 3 S dxz 181 0.312907 3 S pz
Vector 114 Occ=0.000000D+00 E= 2.399909D+00
MO Center= -2.2D-01, 1.6D-01, -5.4D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.662434 1 Zn dxx 4 -3.696746 1 Zn s
5 -3.254554 1 Zn s 139 -2.549454 2 S px
125 -2.389239 2 S s 176 2.276871 3 S px
162 -2.152075 3 S s 36 2.090638 1 Zn dxx
35 1.809412 1 Zn dzz 33 1.796907 1 Zn dyy
Vector 115 Occ=0.000000D+00 E= 2.491645D+00
MO Center= 1.1D-01, 1.6D-01, 4.2D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.315993 1 Zn px 162 -2.116646 3 S s
125 2.102131 2 S s 85 -1.782601 1 Zn fxzz
18 1.770729 1 Zn px 83 -1.773250 1 Zn fxyy
176 1.731516 3 S px 188 -1.375396 3 S dxx
139 1.140968 2 S px 12 1.088165 1 Zn px
Vector 116 Occ=0.000000D+00 E= 2.654376D+00
MO Center= 2.2D-01, 1.6D-01, 3.4D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.448753 3 S s 125 3.930848 2 S s
54 -3.840079 1 Zn dxx 36 2.448843 1 Zn dxx
30 -2.261279 1 Zn dxx 7 -2.230132 1 Zn s
169 1.767271 3 S s 161 -1.587724 3 S s
179 -1.403813 3 S px 132 1.396771 2 S s
Vector 117 Occ=0.000000D+00 E= 3.751451D+00
MO Center= -6.4D-01, 1.6D-01, -4.8D-12, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.370783 2 S s 124 5.986115 2 S s
161 -4.344033 3 S s 162 -3.949089 3 S s
151 -2.882850 2 S dxx 154 -2.820621 2 S dyy
156 -2.820701 2 S dzz 123 -2.455673 2 S s
145 -2.207396 2 S dxx 148 -2.208272 2 S dyy
Vector 118 Occ=0.000000D+00 E= 3.868887D+00
MO Center= 5.7D-01, 1.6D-01, -6.0D-11, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.121821 3 S s 125 7.502841 2 S s
161 5.774319 3 S s 7 5.640765 1 Zn s
124 4.372578 2 S s 54 -3.874470 1 Zn dxx
188 -3.491029 3 S dxx 191 -3.316094 3 S dyy
193 -3.310670 3 S dzz 151 -2.796117 2 S dxx
Vector 119 Occ=0.000000D+00 E= 3.921877D+00
MO Center= 1.6D-02, 1.6D-01, 1.8D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.468698 1 Zn fxxy 76 1.412254 1 Zn fyyy
78 1.409175 1 Zn fyzz 13 -1.219398 1 Zn py
86 -0.936435 1 Zn fyyy 88 -0.935060 1 Zn fyzz
81 -0.924193 1 Zn fxxy 16 0.542618 1 Zn py
25 -0.505792 1 Zn py 22 -0.399131 1 Zn py
Vector 120 Occ=0.000000D+00 E= 3.923867D+00
MO Center= 1.6D-02, 1.6D-01, -1.7D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.467982 1 Zn fxxz 77 1.413845 1 Zn fyyz
79 1.410558 1 Zn fzzz 14 -1.219162 1 Zn pz
87 -0.936987 1 Zn fyyz 89 -0.935589 1 Zn fzzz
82 -0.924673 1 Zn fxxz 17 0.542474 1 Zn pz
26 -0.505539 1 Zn pz 23 -0.398747 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 4.122912D+00
MO Center= 6.2D-02, 1.6D-01, -1.4D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.328792 1 Zn px 162 -1.721510 3 S s
132 1.703568 2 S s 161 -1.625236 3 S s
169 -1.589919 3 S s 73 -1.518618 1 Zn fxyy
75 -1.512054 1 Zn fxzz 70 -1.245258 1 Zn fxxx
12 1.184174 1 Zn px 124 1.156110 2 S s
Vector 122 Occ=0.000000D+00 E= 4.375156D+00
MO Center= 1.9D-02, 1.6D-01, 1.6D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.446631 1 Zn s 3 14.635124 1 Zn s
48 11.370515 1 Zn dxx 51 11.008161 1 Zn dyy
53 11.007534 1 Zn dzz 6 -10.620207 1 Zn s
5 9.262831 1 Zn s 7 -6.269250 1 Zn s
54 6.170821 1 Zn dxx 57 6.102985 1 Zn dyy
Vector 123 Occ=0.000000D+00 E= 4.849920D+00
MO Center= 1.6D-02, 1.6D-01, 1.5D-11, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.835972 1 Zn fyyz 87 -1.565674 1 Zn fyyz
79 -0.944335 1 Zn fzzz 89 0.525814 1 Zn fzzz
67 0.158594 1 Zn fyyz 69 -0.052947 1 Zn fzzz
20 -0.038769 1 Zn pz 17 0.034204 1 Zn pz
Vector 124 Occ=0.000000D+00 E= 4.849923D+00
MO Center= 1.6D-02, 1.6D-01, 2.5D-11, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.835260 1 Zn fyzz 88 -1.565099 1 Zn fyzz
76 -0.945047 1 Zn fyyy 86 0.526394 1 Zn fyyy
68 0.158630 1 Zn fyzz 66 -0.052912 1 Zn fyyy
19 -0.038781 1 Zn py 16 0.034726 1 Zn py
Vector 125 Occ=0.000000D+00 E= 4.858962D+00
MO Center= 1.6D-02, 1.6D-01, 2.3D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635436 1 Zn fxyz 84 -2.584785 1 Zn fxyz
64 0.259535 1 Zn fxyz 192 0.083048 3 S dyz
155 -0.074197 2 S dyz 186 -0.044216 3 S dyz
149 0.040654 2 S dyz 109 -0.025278 1 Zn gxxyz
Vector 126 Occ=0.000000D+00 E= 4.859036D+00
MO Center= 1.6D-02, 1.6D-01, -6.5D-13, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.318958 1 Zn fxyy 75 -2.316462 1 Zn fxzz
83 -1.295080 1 Zn fxyy 85 1.289819 1 Zn fxzz
63 0.129785 1 Zn fxyy 65 -0.129757 1 Zn fxzz
191 0.043678 3 S dyy 193 -0.039376 3 S dzz
154 -0.038058 2 S dyy 156 0.036146 2 S dzz
Vector 127 Occ=0.000000D+00 E= 4.973992D+00
MO Center= 1.7D-02, 1.6D-01, -5.5D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.967824 1 Zn fxxy 81 -1.801781 1 Zn fxxy
78 -0.767473 1 Zn fyzz 76 -0.760700 1 Zn fyyy
88 0.560739 1 Zn fyzz 86 0.557057 1 Zn fyyy
189 -0.278841 3 S dxy 152 0.255768 2 S dxy
61 0.169262 1 Zn fxxy 177 0.141151 3 S py
Vector 128 Occ=0.000000D+00 E= 4.976300D+00
MO Center= 1.8D-02, 1.6D-01, 5.5D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.968230 1 Zn fxxz 82 -1.803036 1 Zn fxxz
79 -0.764090 1 Zn fzzz 77 -0.756559 1 Zn fyyz
89 0.559170 1 Zn fzzz 87 0.555034 1 Zn fyyz
190 -0.280087 3 S dxz 153 0.255591 2 S dxz
62 0.169330 1 Zn fxxz 178 0.142178 3 S pz
Vector 129 Occ=0.000000D+00 E= 5.275099D+00
MO Center= 1.4D-02, 1.6D-01, -2.6D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.979735 1 Zn fxyy 85 1.984910 1 Zn fxzz
75 -1.717486 1 Zn fxzz 73 -1.708389 1 Zn fxyy
70 1.468899 1 Zn fxxx 15 -1.189377 1 Zn px
24 1.175239 1 Zn px 169 -1.076431 3 S s
162 1.059341 3 S s 132 0.902397 2 S s
Vector 130 Occ=0.000000D+00 E= 6.177725D+00
MO Center= 1.8D-02, 1.6D-01, 6.9D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.290838 1 Zn dyz 40 -3.933524 1 Zn dyz
109 -3.378788 1 Zn gxxyz 116 -3.392292 1 Zn gyyyz
118 -3.389338 1 Zn gyzzz 46 1.672188 1 Zn dyz
52 -1.348277 1 Zn dyz 58 0.399307 1 Zn dyz
94 -0.064822 1 Zn gxxyz 103 -0.062732 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 6.177876D+00
MO Center= 1.8D-02, 1.6D-01, 3.9D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.648844 1 Zn dyy 35 -2.642201 1 Zn dzz
39 -1.975500 1 Zn dyy 41 1.958259 1 Zn dzz
108 -1.694942 1 Zn gxxyy 115 -1.702251 1 Zn gyyyy
110 1.683886 1 Zn gxxzz 119 1.688615 1 Zn gzzzz
45 0.841985 1 Zn dyy 47 -0.830287 1 Zn dzz
Vector 132 Occ=0.000000D+00 E= 6.235131D+00
MO Center= 1.7D-02, 1.6D-01, -2.4D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.519943 1 Zn dxy 37 -4.161684 1 Zn dxy
111 -3.508669 1 Zn gxyyy 113 -3.504871 1 Zn gxyzz
106 -3.415199 1 Zn gxxxy 43 1.753120 1 Zn dxy
49 -1.620123 1 Zn dxy 55 0.661672 1 Zn dxy
180 -0.110427 3 S py 143 0.108175 2 S py
Vector 133 Occ=0.000000D+00 E= 6.237424D+00
MO Center= 1.8D-02, 1.6D-01, 2.6D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.520532 1 Zn dxz 38 -4.162290 1 Zn dxz
112 -3.510196 1 Zn gxyyz 114 -3.506393 1 Zn gxzzz
107 -3.416071 1 Zn gxxxz 44 1.753388 1 Zn dxz
50 -1.620307 1 Zn dxz 56 0.661640 1 Zn dxz
181 -0.110463 3 S pz 144 0.108213 2 S pz
Vector 134 Occ=0.000000D+00 E= 6.396514D+00
MO Center= 2.2D-02, 1.6D-01, 9.3D-12, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.594663 1 Zn dxx 36 -2.873377 1 Zn dxx
54 2.276761 1 Zn dxx 162 -2.182276 3 S s
105 -2.108309 1 Zn gxxxx 117 2.100266 1 Zn gyyzz
125 -1.893882 2 S s 35 -1.804166 1 Zn dzz
33 -1.792924 1 Zn dyy 48 -1.509400 1 Zn dxx
Vector 135 Occ=0.000000D+00 E= 7.265972D+00
MO Center= 1.7D-02, 1.6D-01, -5.2D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.904208 1 Zn gyyzz 115 -0.856640 1 Zn gyyyy
102 -0.712474 1 Zn gyyzz 119 -0.686257 1 Zn gzzzz
108 0.584345 1 Zn gxxyy 4 -0.460008 1 Zn s
110 -0.451369 1 Zn gxxzz 48 -0.169742 1 Zn dxx
51 -0.166668 1 Zn dyy 53 -0.167215 1 Zn dzz
Vector 136 Occ=0.000000D+00 E= 7.265996D+00
MO Center= 1.7D-02, 1.6D-01, -5.7D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.397514 1 Zn gyyyz 118 -3.045365 1 Zn gyzzz
109 -1.070112 1 Zn gxxyz 101 -0.523113 1 Zn gyyyz
103 0.468118 1 Zn gyzzz 94 0.164332 1 Zn gxxyz
112 0.053536 1 Zn gxyyz
Vector 137 Occ=0.000000D+00 E= 7.267356D+00
MO Center= 1.8D-02, 1.6D-01, -1.6D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.787654 1 Zn gxyzz 111 -2.411618 1 Zn gxyyy
98 -1.043542 1 Zn gxyzz 96 0.371977 1 Zn gxyyy
106 0.159512 1 Zn gxxxy 108 -0.029878 1 Zn gxxyy
117 -0.029963 1 Zn gyyzz
Vector 138 Occ=0.000000D+00 E= 7.267357D+00
MO Center= 1.8D-02, 1.6D-01, -1.5D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.001128 1 Zn gxyyz 114 -2.199913 1 Zn gxzzz
97 -1.078108 1 Zn gxyyz 99 0.337684 1 Zn gxzzz
107 -0.143395 1 Zn gxxxz 109 0.053387 1 Zn gxxyz
116 -0.029387 1 Zn gyyyz
Vector 139 Occ=0.000000D+00 E= 7.267533D+00
MO Center= 1.8D-02, 1.6D-01, 2.4D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.310262 1 Zn gxxyz 118 -1.684213 1 Zn gyzzz
94 -1.124219 1 Zn gxxyz 116 -0.741940 1 Zn gyyyz
103 0.260097 1 Zn gyzzz 101 0.115150 1 Zn gyyyz
112 -0.064837 1 Zn gxyyz 107 0.032379 1 Zn gxxxz
Vector 140 Occ=0.000000D+00 E= 7.267544D+00
MO Center= 1.8D-02, 1.6D-01, 1.9D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.678962 1 Zn gxxyy 110 -3.635780 1 Zn gxxzz
119 0.711104 1 Zn gzzzz 117 -0.703459 1 Zn gyyzz
93 -0.573498 1 Zn gxxyy 95 0.551403 1 Zn gxxzz
115 -0.502703 1 Zn gyyyy 104 -0.113281 1 Zn gzzzz
102 0.101444 1 Zn gyyzz 100 0.074456 1 Zn gyyyy
Vector 141 Occ=0.000000D+00 E= 7.278326D+00
MO Center= 1.8D-02, 1.6D-01, 6.3D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.551410 1 Zn gxxxy 113 -2.842841 1 Zn gxyzz
111 -2.432142 1 Zn gxyyy 91 -0.529464 1 Zn gxxxy
98 0.451984 1 Zn gxyzz 96 0.388830 1 Zn gxyyy
31 -0.145355 1 Zn dxy 37 0.123537 1 Zn dxy
49 0.092517 1 Zn dxy 189 0.083954 3 S dxy
Vector 142 Occ=0.000000D+00 E= 7.280053D+00
MO Center= 1.8D-02, 1.6D-01, -3.8D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.551817 1 Zn gxxxz 114 -2.628372 1 Zn gxzzz
112 -2.259397 1 Zn gxyyz 92 -0.529584 1 Zn gxxxz
99 0.418839 1 Zn gxzzz 97 0.362111 1 Zn gxyyz
32 -0.144556 1 Zn dxz 38 0.123010 1 Zn dxz
50 0.092428 1 Zn dxz 190 0.084247 3 S dxz
Vector 143 Occ=0.000000D+00 E= 7.360890D+00
MO Center= 1.8D-02, 1.6D-01, 1.1D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.852817 1 Zn gxxzz 108 2.770577 1 Zn gxxyy
105 -1.513372 1 Zn gxxxx 117 -0.982068 1 Zn gyyzz
3 0.750321 1 Zn s 48 -0.665395 1 Zn dxx
4 0.652772 1 Zn s 5 0.646278 1 Zn s
95 -0.608140 1 Zn gxxzz 93 -0.595567 1 Zn gxxyy
Vector 144 Occ=0.000000D+00 E= 8.227518D+00
MO Center= 1.8D-02, 1.6D-01, -5.2D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 39.340038 1 Zn s 3 27.313348 1 Zn s
6 -24.369136 1 Zn s 48 20.202269 1 Zn dxx
51 19.786081 1 Zn dyy 53 19.785492 1 Zn dzz
108 -17.449495 1 Zn gxxyy 110 -17.450676 1 Zn gxxzz
117 -17.444123 1 Zn gyyzz 39 -11.916917 1 Zn dyy
Vector 145 Occ=0.000000D+00 E= 1.218702D+01
MO Center= -1.7D+00, 1.7D-01, -2.0D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.834958 2 S s 125 3.895408 2 S s
122 -3.001649 2 S s 145 -2.301422 2 S dxx
148 -2.293453 2 S dyy 150 -2.293361 2 S dzz
161 -1.753404 3 S s 154 -1.742952 2 S dyy
156 -1.742979 2 S dzz 151 -1.716993 2 S dxx
Vector 146 Occ=0.000000D+00 E= 1.227771D+01
MO Center= 1.7D+00, 1.5D-01, -3.2D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.777484 3 S s 162 4.649738 3 S s
159 -3.002215 3 S s 125 2.401097 2 S s
182 -2.331704 3 S dxx 185 -2.324247 3 S dyy
187 -2.325595 3 S dzz 7 2.052684 1 Zn s
188 -1.881392 3 S dxx 191 -1.866969 3 S dyy
Vector 147 Occ=0.000000D+00 E= 1.560663D+01
MO Center= 1.6D-02, 1.6D-01, -1.6D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.975871 1 Zn gxxyz 116 2.976907 1 Zn gyyyz
118 2.976529 1 Zn gyzzz 40 2.675091 1 Zn dyz
94 -1.848302 1 Zn gxxyz 101 -1.851270 1 Zn gyyyz
103 -1.850290 1 Zn gyzzz 34 -1.482546 1 Zn dyz
52 0.677148 1 Zn dyz 46 0.423355 1 Zn dyz
Vector 148 Occ=0.000000D+00 E= 1.560666D+01
MO Center= 1.6D-02, 1.6D-01, -2.3D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.520155 1 Zn gxxyy 115 1.508646 1 Zn gyyyy
119 -1.468061 1 Zn gzzzz 110 -1.455705 1 Zn gxxzz
39 1.350341 1 Zn dyy 41 -1.324774 1 Zn dzz
95 0.932824 1 Zn gxxzz 100 -0.923644 1 Zn gyyyy
104 0.927109 1 Zn gzzzz 93 -0.915453 1 Zn gxxyy
Vector 149 Occ=0.000000D+00 E= 1.564617D+01
MO Center= -1.5D-01, 1.6D-01, 2.3D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.159728 1 Zn py 22 7.810300 1 Zn py
71 -6.360895 1 Zn fxxy 76 -6.331124 1 Zn fyyy
78 -6.330720 1 Zn fyzz 16 4.730693 1 Zn py
81 -4.139360 1 Zn fxxy 86 -4.150795 1 Zn fyyy
88 -4.150967 1 Zn fyzz 19 3.281611 1 Zn py
Vector 150 Occ=0.000000D+00 E= 1.564753D+01
MO Center= -1.6D-01, 1.6D-01, -2.5D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.272036 1 Zn pz 23 7.906100 1 Zn pz
72 -6.439861 1 Zn fxxz 77 -6.408768 1 Zn fyyz
79 -6.408318 1 Zn fzzz 17 4.788744 1 Zn pz
82 -4.189793 1 Zn fxxz 87 -4.201739 1 Zn fyyz
89 -4.201933 1 Zn fzzz 20 3.321901 1 Zn pz
Vector 151 Occ=0.000000D+00 E= 1.565370D+01
MO Center= 1.9D-01, 1.6D-01, 3.9D-09, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 11.162573 1 Zn py 22 9.518264 1 Zn py
71 -7.750006 1 Zn fxxy 76 -7.716484 1 Zn fyyy
78 -7.714841 1 Zn fyzz 16 5.763713 1 Zn py
81 -5.048454 1 Zn fxxy 86 -5.056546 1 Zn fyyy
88 -5.057204 1 Zn fyzz 19 3.998200 1 Zn py
Vector 152 Occ=0.000000D+00 E= 1.565579D+01
MO Center= 1.9D-01, 1.6D-01, -3.9D-09, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.069366 1 Zn pz 23 9.438801 1 Zn pz
72 -7.685314 1 Zn fxxz 77 -7.652968 1 Zn fyyz
79 -7.651264 1 Zn fzzz 17 5.715547 1 Zn pz
82 -5.006259 1 Zn fxxz 87 -5.013944 1 Zn fyyz
89 -5.014630 1 Zn fzzz 20 3.964830 1 Zn pz
Vector 153 Occ=0.000000D+00 E= 1.575154D+01
MO Center= -8.5D-02, 1.6D-01, 2.0D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 13.825099 1 Zn px 21 11.875763 1 Zn px
73 -9.801551 1 Zn fxyy 75 -9.789701 1 Zn fxzz
70 -9.512910 1 Zn fxxx 15 7.078908 1 Zn px
80 -6.215082 1 Zn fxxx 83 -6.120002 1 Zn fxyy
85 -6.124878 1 Zn fxzz 18 4.812966 1 Zn px
Vector 154 Occ=0.000000D+00 E= 1.576921D+01
MO Center= 6.5D-02, 1.6D-01, 2.0D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.243082 1 Zn gyyzz 12 2.671890 1 Zn px
21 2.291733 1 Zn px 73 -1.904793 1 Zn fxyy
75 -1.900676 1 Zn fxzz 70 -1.828855 1 Zn fxxx
48 -1.619677 1 Zn dxx 119 1.626754 1 Zn gzzzz
115 1.616448 1 Zn gyyyy 6 1.568612 1 Zn s
Vector 155 Occ=0.000000D+00 E= 1.578948D+01
MO Center= 1.7D-02, 1.6D-01, 7.8D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.609653 1 Zn fyyz 77 -1.496001 1 Zn fyyz
69 -0.867119 1 Zn fzzz 87 0.620202 1 Zn fyyz
79 0.507392 1 Zn fzzz 89 -0.200997 1 Zn fzzz
Vector 156 Occ=0.000000D+00 E= 1.578948D+01
MO Center= 1.7D-02, 1.6D-01, 9.6D-12, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.605568 1 Zn fyzz 78 -1.508999 1 Zn fyzz
66 -0.871204 1 Zn fyyy 88 0.609602 1 Zn fyzz
76 0.494395 1 Zn fyyy 86 -0.211597 1 Zn fyyy
Vector 157 Occ=0.000000D+00 E= 1.579681D+01
MO Center= 1.8D-02, 1.6D-01, 1.3D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.258495 1 Zn fxyz 74 -2.458842 1 Zn fxyz
84 1.015086 1 Zn fxyz 192 -0.026380 3 S dyz
Vector 158 Occ=0.000000D+00 E= 1.579682D+01
MO Center= 1.8D-02, 1.6D-01, 1.6D-11, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.136018 1 Zn fxyy 65 -2.122394 1 Zn fxzz
75 1.282700 1 Zn fxzz 73 -1.176107 1 Zn fxyy
83 0.545709 1 Zn fxyy 85 -0.469374 1 Zn fxzz
12 -0.080928 1 Zn px 21 -0.068563 1 Zn px
70 0.057738 1 Zn fxxx 15 -0.042561 1 Zn px
Vector 159 Occ=0.000000D+00 E= 1.582949D+01
MO Center= 6.7D-02, 1.6D-01, 1.5D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.692514 1 Zn gxxyy 110 7.704543 1 Zn gxxzz
117 7.269072 1 Zn gyyzz 6 7.106142 1 Zn s
4 -4.759842 1 Zn s 30 -4.091100 1 Zn dxx
105 4.068840 1 Zn gxxxx 33 -3.789000 1 Zn dyy
35 -3.795433 1 Zn dzz 51 -3.690051 1 Zn dyy
Vector 160 Occ=0.000000D+00 E= 1.585328D+01
MO Center= 1.7D-02, 1.6D-01, 6.5D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.707483 1 Zn fxxy 71 -1.347743 1 Zn fxxy
81 0.873507 1 Zn fxxy 68 -0.667255 1 Zn fyzz
66 -0.658897 1 Zn fyyy 78 0.658885 1 Zn fyzz
76 0.654054 1 Zn fyyy 13 -0.351445 1 Zn py
22 -0.321003 1 Zn py 16 -0.162795 1 Zn py
Vector 161 Occ=0.000000D+00 E= 1.585489D+01
MO Center= 1.7D-02, 1.6D-01, -6.3D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.707842 1 Zn fxxz 72 -1.344162 1 Zn fxxz
82 0.876176 1 Zn fxxz 69 -0.662920 1 Zn fzzz
79 0.660298 1 Zn fzzz 67 -0.654520 1 Zn fyyz
77 0.655440 1 Zn fyyz 14 -0.356898 1 Zn pz
23 -0.325672 1 Zn pz 17 -0.165670 1 Zn pz
Vector 162 Occ=0.000000D+00 E= 1.602427D+01
MO Center= 2.0D-02, 1.6D-01, 4.4D-12, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.984424 1 Zn px 70 -2.680135 1 Zn fxxx
21 2.331026 1 Zn px 83 -2.040275 1 Zn fxyy
85 -2.043783 1 Zn fxzz 15 1.881764 1 Zn px
65 -1.731737 1 Zn fxzz 63 -1.717175 1 Zn fxyy
18 1.289254 1 Zn px 60 0.989828 1 Zn fxxx
Vector 163 Occ=0.000000D+00 E= 1.718882D+01
MO Center= -2.1D+00, 1.7D-01, -6.7D-11, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.356294 2 S py 127 -1.193026 2 S py
137 -0.940238 2 S py 140 0.585780 2 S py
143 -0.410634 2 S py 134 0.250730 2 S py
167 -0.237493 3 S py 164 0.209871 3 S py
174 0.159672 3 S py 71 0.109653 1 Zn fxxy
Vector 164 Occ=0.000000D+00 E= 1.718929D+01
MO Center= -2.1D+00, 1.7D-01, 6.0D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.364585 2 S pz 128 -1.200237 2 S pz
138 -0.946139 2 S pz 141 0.589826 2 S pz
144 -0.414362 2 S pz 135 0.254222 2 S pz
168 -0.184736 3 S pz 165 0.163447 3 S pz
175 0.123135 3 S pz 72 0.115937 1 Zn fxxz
Vector 165 Occ=0.000000D+00 E= 1.725545D+01
MO Center= 2.1D+00, 1.5D-01, 4.1D-12, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.356785 3 S py 164 -1.193040 3 S py
174 -0.941262 3 S py 177 0.591435 3 S py
180 -0.421366 3 S py 171 0.269043 3 S py
130 0.239150 2 S py 127 -0.209340 2 S py
137 -0.170674 2 S py 71 0.157277 1 Zn fxxy
Vector 166 Occ=0.000000D+00 E= 1.727429D+01
MO Center= 2.1D+00, 1.5D-01, 1.3D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.365183 3 S pz 165 -1.200215 3 S pz
175 -0.947361 3 S pz 178 0.594510 3 S pz
181 -0.422468 3 S pz 172 0.268516 3 S pz
131 0.186399 2 S pz 128 -0.162936 2 S pz
72 0.151814 1 Zn fxxz 138 -0.134086 2 S pz
Vector 167 Occ=0.000000D+00 E= 1.742297D+01
MO Center= -1.0D+00, 1.6D-01, 1.6D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.196418 2 S px 24 -1.031070 1 Zn px
126 -1.033367 2 S px 169 1.027504 3 S s
136 -0.932155 2 S px 12 0.868122 1 Zn px
132 -0.804480 2 S s 139 0.803509 2 S px
166 0.731153 3 S px 15 0.675700 1 Zn px
Vector 168 Occ=0.000000D+00 E= 1.762881D+01
MO Center= 9.8D-01, 1.5D-01, 2.0D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.545744 3 S s 125 1.398713 2 S s
166 -1.208086 3 S px 163 1.034453 3 S px
176 -1.021393 3 S px 173 0.992663 3 S px
54 -0.975100 1 Zn dxx 129 0.746440 2 S px
7 -0.711097 1 Zn s 139 0.696029 2 S px
Vector 169 Occ=0.000000D+00 E= 1.953198D+01
MO Center= 1.7D-02, 1.6D-01, -1.7D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.749239 1 Zn gyyzz 117 -3.113759 1 Zn gyyzz
100 -0.985891 1 Zn gyyyy 104 -0.927774 1 Zn gzzzz
115 0.544003 1 Zn gyyyy 119 0.512655 1 Zn gzzzz
93 0.178756 1 Zn gxxyy 95 -0.171707 1 Zn gxxzz
110 0.108756 1 Zn gxxzz 3 -0.085234 1 Zn s
Vector 170 Occ=0.000000D+00 E= 1.953198D+01
MO Center= 1.7D-02, 1.6D-01, -1.7D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.889618 1 Zn gyyyz 103 -3.773275 1 Zn gyzzz
116 -2.116584 1 Zn gyyyz 118 2.053827 1 Zn gyzzz
94 -0.350795 1 Zn gxxyz 109 0.191165 1 Zn gxxyz
97 0.054686 1 Zn gxyyz 112 -0.029760 1 Zn gxyyz
Vector 171 Occ=0.000000D+00 E= 1.953399D+01
MO Center= 1.7D-02, 1.6D-01, 9.2D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.979912 1 Zn gxyzz 113 -4.343640 1 Zn gxyzz
96 -2.853281 1 Zn gxyyy 111 1.551969 1 Zn gxyyy
91 0.194588 1 Zn gxxxy 106 -0.107036 1 Zn gxxxy
93 -0.041127 1 Zn gxxyy 95 0.035889 1 Zn gxxzz
102 -0.035228 1 Zn gyyzz
Vector 172 Occ=0.000000D+00 E= 1.953399D+01
MO Center= 1.7D-02, 1.6D-01, -4.7D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.253062 1 Zn gxyyz 112 -4.490704 1 Zn gxyyz
99 -2.583122 1 Zn gxzzz 114 1.406532 1 Zn gxzzz
92 -0.169079 1 Zn gxxxz 107 0.093028 1 Zn gxxxz
94 0.076403 1 Zn gxxyz 109 -0.041587 1 Zn gxxyz
101 -0.036645 1 Zn gyyyz
Vector 173 Occ=0.000000D+00 E= 1.953504D+01
MO Center= 1.7D-02, 1.6D-01, 6.7D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.398609 1 Zn gxxyy 95 -4.289648 1 Zn gxxzz
108 -2.395342 1 Zn gxxyy 110 2.333491 1 Zn gxxzz
104 0.755272 1 Zn gzzzz 100 -0.691970 1 Zn gyyyy
119 -0.411781 1 Zn gzzzz 115 0.375307 1 Zn gyyyy
102 -0.245985 1 Zn gyyzz 117 0.131866 1 Zn gyyzz
Vector 174 Occ=0.000000D+00 E= 1.953504D+01
MO Center= 1.7D-02, 1.6D-01, 2.0D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.689137 1 Zn gxxyz 109 -4.729309 1 Zn gxxyz
103 -1.602175 1 Zn gyzzz 101 -1.292600 1 Zn gyyyz
118 0.871415 1 Zn gyzzz 116 0.702917 1 Zn gyyyz
97 -0.095410 1 Zn gxyyz 112 0.051921 1 Zn gxyyz
92 0.038900 1 Zn gxxxz
Vector 175 Occ=0.000000D+00 E= 1.954203D+01
MO Center= 1.7D-02, 1.6D-01, -2.5D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.101854 1 Zn gxxxy 98 -3.450489 1 Zn gxyzz
96 -2.936308 1 Zn gxyyy 106 -2.251929 1 Zn gxxxy
113 1.865041 1 Zn gxyzz 111 1.585181 1 Zn gxyyy
93 -0.094370 1 Zn gxxyy 108 0.051192 1 Zn gxxyy
37 -0.037372 1 Zn dxy 189 -0.035100 3 S dxy
Vector 176 Occ=0.000000D+00 E= 1.954344D+01
MO Center= 1.7D-02, 1.6D-01, 7.7D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.103333 1 Zn gxxxz 99 -3.177761 1 Zn gxzzz
97 -2.730996 1 Zn gxyyz 107 -2.252679 1 Zn gxxxz
114 1.716751 1 Zn gxzzz 112 1.473573 1 Zn gxyyz
94 -0.079554 1 Zn gxxyz 109 0.043444 1 Zn gxxyz
38 -0.037311 1 Zn dxz 190 -0.035148 3 S dxz
Vector 177 Occ=0.000000D+00 E= 1.959543D+01
MO Center= 1.7D-02, 1.6D-01, 2.4D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.920187 1 Zn gxxzz 93 3.795802 1 Zn gxxyy
110 -2.196417 1 Zn gxxzz 108 -2.128651 1 Zn gxxyy
90 -1.324046 1 Zn gxxxx 102 -0.990160 1 Zn gyyzz
105 0.754900 1 Zn gxxxx 104 -0.506446 1 Zn gzzzz
48 0.497631 1 Zn dxx 100 -0.485769 1 Zn gyyyy
Vector 178 Occ=0.000000D+00 E= 3.507263D+01
MO Center= 1.7D-02, 1.6D-01, -2.6D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.072910 1 Zn py 71 -4.078103 1 Zn fxxy
76 -4.082692 1 Zn fyyy 78 -4.082702 1 Zn fyzz
61 -3.744932 1 Zn fxxy 66 -3.743175 1 Zn fyyy
68 -3.743196 1 Zn fyzz 22 2.947868 1 Zn py
10 1.761040 1 Zn py 16 1.751285 1 Zn py
Vector 179 Occ=0.000000D+00 E= 3.507404D+01
MO Center= 1.7D-02, 1.6D-01, 2.7D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.073208 1 Zn pz 72 -4.078291 1 Zn fxxz
77 -4.082892 1 Zn fyyz 79 -4.082860 1 Zn fzzz
62 -3.744974 1 Zn fxxz 67 -3.743200 1 Zn fyyz
69 -3.743235 1 Zn fzzz 23 2.948063 1 Zn pz
11 1.761072 1 Zn pz 17 1.751414 1 Zn pz
Vector 180 Occ=0.000000D+00 E= 3.521352D+01
MO Center= 1.7D-02, 1.6D-01, 1.2D-13, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.259421 1 Zn px 70 -4.232520 1 Zn fxxx
73 -4.185104 1 Zn fxyy 75 -4.185091 1 Zn fxzz
60 -3.752598 1 Zn fxxx 63 -3.768002 1 Zn fxyy
65 -3.768043 1 Zn fxzz 21 3.084557 1 Zn px
15 1.865142 1 Zn px 9 1.775663 1 Zn px
Vector 181 Occ=0.000000D+00 E= 4.153087D+01
MO Center= 1.7D-02, 1.6D-01, 1.1D-12, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591448 1 Zn dyz 34 -17.184858 1 Zn dyz
94 14.593389 1 Zn gxxyz 101 14.593568 1 Zn gyyyz
103 14.593582 1 Zn gyzzz 109 10.799077 1 Zn gxxyz
116 10.798944 1 Zn gyyyz 118 10.798932 1 Zn gyzzz
40 -9.562419 1 Zn dyz 52 0.297477 1 Zn dyz
Vector 182 Occ=0.000000D+00 E= 4.153088D+01
MO Center= 1.7D-02, 1.6D-01, -1.7D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.339517 1 Zn dyy 47 -11.251433 1 Zn dzz
33 -8.628017 1 Zn dyy 35 8.556469 1 Zn dzz
95 -7.321548 1 Zn gxxzz 100 7.325740 1 Zn gyyyy
93 7.271520 1 Zn gxxyy 104 -7.267515 1 Zn gzzzz
110 -5.416191 1 Zn gxxzz 115 5.422005 1 Zn gyyyy
Vector 183 Occ=0.000000D+00 E= 4.154958D+01
MO Center= 1.7D-02, 1.6D-01, -3.0D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.581887 1 Zn dxy 31 -17.237927 1 Zn dxy
91 14.592956 1 Zn gxxxy 96 14.595876 1 Zn gxyyy
98 14.595878 1 Zn gxyzz 106 10.828501 1 Zn gxxxy
111 10.824498 1 Zn gxyyy 113 10.824493 1 Zn gxyzz
37 -9.515909 1 Zn dxy 49 0.348078 1 Zn dxy
Vector 184 Occ=0.000000D+00 E= 4.155097D+01
MO Center= 1.7D-02, 1.6D-01, 3.0D-11, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.582558 1 Zn dxz 32 -17.238430 1 Zn dxz
92 14.593393 1 Zn gxxxz 97 14.596325 1 Zn gxyyz
99 14.596328 1 Zn gxzzz 107 10.828809 1 Zn gxxxz
112 10.824800 1 Zn gxyyz 114 10.824794 1 Zn gxzzz
38 -9.516218 1 Zn dxz 50 0.348074 1 Zn dxz
Vector 185 Occ=0.000000D+00 E= 4.158984D+01
MO Center= 1.7D-02, 1.6D-01, -2.9D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.027774 1 Zn dxx 30 -10.010534 1 Zn dxx
102 -8.469146 1 Zn gyyzz 90 8.406774 1 Zn gxxxx
47 -6.577936 1 Zn dzz 45 -6.428485 1 Zn dyy
117 -6.346724 1 Zn gyyzz 105 6.268909 1 Zn gxxxx
36 -5.434392 1 Zn dxx 35 5.108220 1 Zn dzz
Vector 186 Occ=0.000000D+00 E= 4.692454D+01
MO Center= 1.7D-02, 1.6D-01, -6.0D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.978082 1 Zn gxxyy 110 27.979398 1 Zn gxxzz
117 27.973082 1 Zn gyyzz 30 -21.149048 1 Zn dxx
33 -21.148729 1 Zn dyy 35 -21.150810 1 Zn dzz
93 20.627912 1 Zn gxxyy 95 20.629665 1 Zn gxxzz
102 20.624720 1 Zn gyyzz 6 17.223462 1 Zn s
Vector 187 Occ=0.000000D+00 E= 8.449012D+01
MO Center= 1.7D-02, 1.6D-01, 2.7D-13, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.955776 1 Zn s 30 -26.472946 1 Zn dxx
33 -26.403830 1 Zn dyy 35 -26.403758 1 Zn dzz
108 25.678807 1 Zn gxxyy 110 25.678764 1 Zn gxxzz
117 25.651542 1 Zn gyyzz 3 20.813746 1 Zn s
6 20.206828 1 Zn s 5 -15.778820 1 Zn s
Vector 188 Occ=0.000000D+00 E= 1.944280D+02
MO Center= -1.9D+00, 1.7D-01, -4.7D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.874454 2 S s 122 -1.671103 2 S s
120 -1.493714 2 S s 124 1.121621 2 S s
125 0.941931 2 S s 123 0.821046 2 S s
145 -0.567264 2 S dxx 148 -0.565650 2 S dyy
150 -0.565648 2 S dzz 158 -0.535988 3 S s
Vector 189 Occ=0.000000D+00 E= 1.945379D+02
MO Center= 1.9D+00, 1.5D-01, 3.3D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 1.874725 3 S s 159 -1.672622 3 S s
157 -1.493783 3 S s 161 1.112216 3 S s
162 1.094360 3 S s 160 0.813777 3 S s
182 -0.574344 3 S dxx 185 -0.573077 3 S dyy
187 -0.573085 3 S dzz 121 0.536665 2 S s
Task times cpu: 894.5s wall: 953.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-152501.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 31 is plotted
max element 0.243875043490844
Task times cpu: 0.8s wall: 1.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-152501.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 32 is plotted
max element 0.509823434935051
Task times cpu: 0.7s wall: 1.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-152501.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 30 is plotted
max element 0.231081372154553
Task times cpu: 0.7s wall: 1.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-152501.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 31 is plotted
max element 0.237266312127202
Task times cpu: 0.7s wall: 1.1s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1.56e+05 1.56e+05 2.18e+06 7.10e+05 3.21e+05 6056 0 4.88e+05
number of processes/call 4.16e+12 6.32e+12 4.66e+12 0.00e+00 0.00e+00
bytes total: 8.53e+10 2.16e+10 3.36e+10 0.00e+00 0.00e+00 3.90e+06
bytes remote: 4.83e+10 5.92e+09 2.47e+10 -4.80e+02 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 7137144 bytes
MA_summarize_allocated_blocks: starting scan ...
heap block 'bqdata q', handle 1864, address 0x10d22d88:
type of elements: double precision
number of elements: 272
address of client space: 0x10d22e00
index for client space: 8290633
total number of bytes: 2304
heap block 'bqdata c', handle 1863, address 0x10d21388:
type of elements: double precision
number of elements: 816
address of client space: 0x10d21400
index for client space: 8289801
total number of bytes: 6656
MA_summarize_allocated_blocks: scan completed: 2 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 2 0
maximum number of blocks 25 5053
current total bytes 8960 0
maximum total bytes 129128 110203912
maximum total K-bytes 130 110204
maximum total M-bytes 1 111
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 70472.3s wall: 74319.3s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME